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Prof. Dr. Miguel Marques
Interdisciplinary Centre For Advanced Materials Simulation
Ruhr-Universität Bochum
ZGH 00-0107
Universitätsstr. 150
44801 Bochum
Tel.: +49 234 32 26370
E-Mail: miguel.marques@rub.de
Competences
density functional theory
superconductivity
application of machine learning to materials science
materials for energy applications
- A. Loew, H. Wang, T. Cerqueira, M. Marques
Training machine learning interatomic potentials for accurate phonon properties. Machine Learning: Science and Technology, 5, 045019, (2024) - A. Aouina, P. Borlido, M. Marques, S. Botti
Assessing exchange-correlation functionals for accurate densities of solids. Journal of Chemical Theory and Computation, 20, 10852–10860, (2024) - J. Schmidt, T. Cerqueira, A. Romero, A. Loew, et al.
Improving machine-learning models in materials science through large datasets. Materials Today Physics, 48, 101560, (2024) - T. Cerqueira, Y. Fang, I. Errea, A. Sanna, M. Marques
Searching materials space for hydride superconductors at ambient pressure. Advanced Functional Materials, 34, 2404043, (2024) - H. Wang, T. Rauch, A. Tellez-Mora, L. Wirtz, et al.
Exploring flat-band properties in two-dimensional M3QX7 compounds. Physical Chemistry Chemical Physics, 26, 21558–21567, (2024) - M. Evans, J. Bergsma, A. Merkys, C. Andersen, et al.
Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange. Digital Discovery, 3, 1509–1533, (2024) - J. Jacobs, H. Wang, M. Marques, S. Ebbinghaus
Ruddlesden–Popper oxyfluorides La2Ni1–xCuxO3F2 (0 ≤ x ≤ 1): Impact of the Ni/Cu ratio on the thermal stability and magnetic properties. Inorganic Chemistry, 63, 11317-11324, (2024) - J. Jacobs, H. Wang, M. Marques, K. Xu, et al.
Ruddlesden–Popper oxyfluorides La2Ni1–xCuxO3F2 (0 ≤ x ≤ 1): Impact of the Ni/Cu ratio on the structure. Inorganic Chemistry, 63, 6075–6081, (2024) - A. Sanna, T. Cerqueira, Y. Fang, I. Errea, et al.
Prediction of ambient pressure conventional superconductivity above 80 K in hydride compounds. npj Computational Materials, 10, 44, (2024) - K. Gao, W. Cui, J. Shi, A. P. Durajski, et al.
Prediction of high-Tc superconductivity in ternary actinium beryllium hydrides at low pressure. Physical Review B, 109, 014501, (2024) - T. Cerqueira, A. Sanna, M. Marques
Sampling the materials space for conventional superconducting compounds. Advanced Materials, 36, 2307085, (2024) - H. Wang, A. Huran, M. Marques, M. Nalabothula, et al.
Two-dimensional noble metal chalcogenides in the frustrated snub-square lattice. The Journal of Physical Chemistry Letters, 14, 9969-9977, (2023) - N. Hoffmann, J. Schmidt, S. Botti, M. Marques
Transfer learning on large datasets for the accurate prediction of material properties. Digital Discovery, 2, 1368-1379, (2023) - S. Lehtola, M. Marques
Reproducibility of density functional approximations: How new functionals should be reported. The Journal of Chemical Physics, 159, 114116, (2023) - L. Duc Pham, P. Sattler, M. Marques, C. Benavides-Riveros
Homogeneous electron liquid in arbitrary dimensions beyond the random phase approximation. New Journal of Physics, 25, 083040, (2023) - N. Hoffmann, T. Cerqueira, P. Borlido, A. Sanna, et al.
Searching for ductile superconducting Heusler X2YZ compounds. npj Computational Materials, 9, 138, (2023) - H. Wang, J. Schmidt, M. Marques, L. Wirtz, A. Romero
Symmetry-based computational search for novel binary and ternary 2D materials. 2D Materials, 10, 035007, (2023) - J. Schmidt, N. Hoffmann, H.-C. Weng, P. Borlido, et al.
Machine-learning-assisted determination of the global zero-temperature phase diagram of materials. Advanced Materials, 35, 2210788, (2023) - J. Schmidt, H. Wang, G. Schmidt, M. Marques
Machine learning guided high-throughput search of non-oxide garnets. npj Computational Materials, 9, 63, (2023) - S. Lehtola, M. Marques
Many recent density functionals are numerically ill-behaved. The Journal of Chemical Physics, 157, 174114, (2022) - A. Ghosh, S. Jana, T. Rauch, F. Tran, et al.
Efficient and improved prediction of the band offsets at semiconductor heterojunctions from meta-GGA density functionals: a benchmark study. The Journal of Chemical Physics, 157, 124108, (2022) - L. Sun, M. Marques, S. Botti
Prediction and characterization of graphitic structures at diamond grain boundaries. The Journal of Physical Chemistry C, 126, 15019–15029, (2022) - R. Hussein, J. Schmidt, T. Barros, M. Marques, S. Botti
Machine-learning correction to density-functional crystal structure optimization. MRS Bulletin, 47, 765–771, (2022) - P. Borlido, J. Schmidt, H. Wang, S. Botti, M. Marques
Computational screening of materials with extreme gap deformation potentials. npj Computational Materials, 8, 156, (2022) - H. Kulik, T. Hammerschmidt, J. Schmidt, S. Botti, et al.
Roadmap on machine learning in electronic structure. Electronic Structure, 4, 023004, (2022) - K. Gao, W. Cui, Q. Wang, J. Hao, et al.
Superconductivity in S-rich phases of lanthanum sulfide under high pressure. Physical Review Materials, 6, 064801, (2022) - J. Schmidt, H. Wang, T. Cerqueira, S. Botti, M. Marques
A dataset of 175k stable and metastable materials calculated with the PBEsol and SCAN functionals. Scientific Data, 9, 64, (2022) - J. Gedeon, J. Schmidt, M. Hodgson, J. Wetherell, et al.
Machine learning the derivative discontinuity of density-functional theory. Machine Learning: Science and Technology, 3, 015011, (2022) - J. Schmidt, L. Pettersson, C. Verdozzi, S. Botti, M. Marques
Crystal graph attention networks for the prediction of stable materials. Science Advances, 7, 7948, (2021) - K. Gao, W. Cui, Ju. Chen, Q. Wang, et al.
Superconducting hydrogen tubes in hafnium hydrides at high pressure. Physical Review B, 104, 214511, (2021) - A. Huran, H. Wang, M. Marques
Two-dimensional binary metal-oxide quasicrystal approximants. 2D Materials, 8, 045002, (2021) - C. Bousige, A. Stolz, S. Silva-Santos, J. Shi, et al.
Superior carbon nanotube stability by molecular filling:a single-chirality study at extreme pressures. Carbon, 183, 884–892, (2021) - F. Tran, J. Doumont, L. Kalantari, P. Blaha, et al.
Bandgap of two-dimensional materials: thorough assessment of modern exchange–correlation functionals. The Journal of Chemical Physics, 155, 104103, (2021) - J. Jacobs, M. Marques, H. Wang, E. Dieterich, S. Ebbinghaus
Structure, magnetism, and thermal stability of La2NiO2.5F3: a Ruddlesden–Popper oxyfluoride crystallizing in space group P42/nnm. Inorganic Chemistry, 60, 13646–13657, (2021) - P. Borlido, M. Marques, S. Botti
Bishop’s hat silicene: a planar square silicon bilayer decorated with adatoms. Physical Chemistry Chemical Physics, 23, 16942–16947, (2021) - P. Borlido, M. Marques, S. Botti
Bishop's hat silicene: a planar square silicon bilayer decorated with adatoms. Physical Chemistry Chemical Physics, 23, 16942 - 16947, (2021) - T. Rauch, F. Munoz, M. Marques, S. Botti
Defect levels from SCAN and MBJ meta-GGA exchange-correlation potentials. Physical Review B, 104, 064105, (2021) - T. Rauch, M. Marques, S. Botti
Electronic structure of molecules, surfaces, and molecules on surfaces with the local modified Becke–Johnson exchange–correlation potential. Journal of Chemical Theory and Computation, 17, 4746–4755, (2021) - L. Sun, R. G. Marques, M. Marques, S. Botti
Point defects in hexagonal silicon. Physical Review Materials, 5, 064605, (2021) - A. Huran, H. Wang, A. San-Miguel, M. Marques
Atomically thin pythagorean tilings in two dimensions. The Journal of Physical Chemistry Letters, 12, 4972–4979, (2021) - P. Borlido, M. Marques, S. Botti
A global-optimization study of the phase diagram of free-standing hydrogenated two-dimensional silicon. The Journal of Physical Chemistry C, 125, 6298–6305, (2021) - H. Wang, J. Schmidt, S. Botti, M. Marques
A high-throughput study of oxynitride, oxyfluoride and nitrofluoride perovskites. Journal of Materials Chemistry A, 9, 8501–8513, (2021) - L. Sun, M. Marques, S. Botti
Direct insight into the structure-property relation of interfaces from constrained crystal structure prediction. Nature Communications, 12, 811, (2021) - S. Lehtola, M. Marques
Meta-local density functionals: a new rung on Jacob’s ladder. Journal of Chemical Theory and Computation, 17, 943–948, (2021) - C. Jara, T. Rauch, S. Botti, M. Marques, et al.
First-principles identification of single photon emitters based on carbon clusters in hexagonal boron nitride. The Journal of Physical Chemistry A, 125, 1325–1335, (2021) - J. Shi, E. Fonda, S. Botti, M. Marques, et al.
Halogen molecular modifications at high pressure: the case of iodine. Physical Chemistry Chemical Physics, 23, 3321–3326, (2021) - H. Wang, S. Botti, M. Marques
Predicting stable crystalline compounds using chemical similarity. npj Computational Materials, 7, 12, (2021) - R. Schlesier, C. Benavides-Riveros, M. Marques
Homogeneous electron gas in arbitrary dimensions. Physical Review B, 102, 035123, (2020) - P. Borlido, J. Schmidt, A. Huran, F. Tran, et al.
Exchange-correlation functionals for band gaps of solids: benchmark, reparametrization and machine learning. npj Computational Materials, 6, 96, (2020) - P. Pistor, M. Meyns, M. Guc, H. Wang, et al.
Advanced Raman spectroscopy of Cs2AgBiBr6 double perovskites and identification of Cs3Bi2Br9 secondary phases. Scripta Materialia, 184, 24–29, (2020) - T. Rauch, M. Marques, S. Botti
Accurate electronic band gaps of two-dimensional materials from the local modified Becke-Johnson potential. Physical Review B, 101, 245163, (2020) - P. Borlido, J. Doumont, F. Tran, M. Marques, S. Botti
Validation of pseudopotential calculations for the electronic band gap of solids. Journal of Chemical Theory and Computation, 16, 3620–3627, (2020) - C. Benavides-Riveros, J. Wolff, M. Marques, C. Schilling
Reduced density matrix functional theory for bosons. Physical Review Letters, 124, 180603, (2020) - P. Borlido, A. Huran, M. Marques, S. Botti
Novel two-dimensional silicon–carbon binaries by crystal structure prediction. Physical Chemistry Chemical Physics, 22, 8442–8449, (2020) - T. Rauch, M. Marques, S. Botti
Local modified Becke-Johnson exchange-correlation potential for interfaces, surfaces, and two-dimensional materials. Journal of Chemical Theory and Computation, 16, 2654–2660, (2020) - J. Schmidt, C. Benavides-Riveros, M. Marques
Machine learning the physical nonlocal exchange–correlation functional of density-functional theory. The Journal of Physical Chemistry Letters, 10, 6425–6431, (2019) - F. Tran, J. Doumont, L. Kalantari, A. Huran, et al.
Semilocal exchange-correlation potentials for solid-state calculations: current status and future directions. Journal of Applied Physics, 126, 110902, (2019) - H. Duim, H. Fang, S. Adjokatse, G. ten Brink, et al.
Mechanism of surface passivation of methylammonium lead tribromide single crystals by benzylamine. Applied Physics Reviews, 6, 031401, (2019) - S. Jaschik, M. R. G. Marques, M. Seifert, C. Rödl, et al.
Stable ordered phases of cuprous iodide with complexes of copper vacancies. Chemistry of Materials, 31, 7877–7882, (2019) - J. Schmidt, M. R. G. Marques, S. Botti, M. Marques
Recent advances and applications of machine learning in solid-state materials science. npj Computational Materials, 5, 83, (2019) - C. Benavides-Riveros, M. Marques
On the time evolution of fermionic occupation numbers. The Journal of Chemical Physics, 151, 044112, (2019) - P. Borlido, T. Aull, A. Huran, F. Tran, et al.
Large-Scale benchmark of exchange–correlation functionals for the determination of electronic band gaps of solids. Journal of Chemical Theory and Computation, 15, 5069–5079, (2019) - M. Graužinytė, S. Botti, M. Marques, S. Goedecker, J. Flores-Livas
Computational acceleration of prospective dopant discovery in cuprous iodide. Physical Chemistry Chemical Physics, 21, 18839–18849, (2019) - H. Wang, P. Pistor, M. Marques, S. Botti
Double perovskites as p-type conducting transparent semiconductors: a high-throughput search. Journal of Materials Chemistry A, 7, 14705–14711, (2019) - P. Borlido, A. Huran, M. Marques, S. Botti
Structural prediction of stabilized atomically thin tin layers. npj 2D Materials and Applications, 3, 21, (2019) - I. Guilhon, M. Marques, L. Teles, M. Palummo, et al.
Out-of-plane excitons in two-dimensional crystals. Physical Review B, 99, 161201, (2019) - M. Marques, J. Wolff, C. Steigemann, M. Marques
Neural network force fields for simple metals and semiconductors: construction and application to the calculation of phonons and melting temperatures. Physical Chemistry Chemical Physics, 21, 6506–6516, (2019) - J. Flores-Livas, R. Sarmiento-Pérez, S. Botti, S. Goedecker, M. Marques
Rare-earth magnetic nitride perovskites. Journal of Physics: Materials, 2, 025003, (2019) - M. Marques, F. Nogueira, A. Rubio, C. Ullrich
Special issue in honor of Eberhard K.U. Gross for his 65th birthday. The European Physical Journal B, 91, 297, (2018) - S. Körbel, P. Boulanger, X. Blase, M. Marques, S. Botti
Size-dependent optical absorption of Cu2ZnSn(Se,S)4 quantum dot sensitizers from ab initio many-body methods. The European Physical Journal B, 91, 215, (2018) - P. Borlido, C. Rödl, M. Marques, S. Botti
The ground state of two-dimensional silicon. 2D Materials, 5, 035010, (2018) - A. Gómez Pueyo, M. Marques, A. Rubio, A. Castro
Propagators for the time-dependent Kohn–Sham equations: multistep, Runge–Kutta, exponential Runge–Kutta, and commutator free magnus methods. Journal of Chemical Theory and Computation, 14, 3040–3052, (2018) - A. Huran, C. Steigemann, T. Frauenheim, B. Aradi, M. Marques
Efficient automatized density-functional tight-binding parametrizations: application to group IV elements. Journal of Chemical Theory and Computation, 14, 2947–2954, (2018) - J. Schmidt, L. Chen, S. Botti, M. Marques
Predicting the stability of ternary intermetallics with density functional theory and machine learning. The Journal of Chemical Physics, 148, 241728, (2018) - S. Körbel, M. Marques, S. Botti
Stable hybrid organic–inorganic halide perovskites for photovoltaics from ab initio high-throughput calculations. Journal of Materials Chemistry A, 6, 6463–6475, (2018) - J. Shi, W. Cui, S. Botti, M. Marques
Nitrogen-hydrogen-oxygen ternary phase diagram: New phases at high pressure from structural prediction. Physical Review Materials, 2, 023604, (2018) - P. Borlido, M. Marques, S. Botti
Local hybrid density functional for interfaces. Journal of Chemical Theory and Computation, 14, 939–947, (2018) - S. Lehtola, C. Steigemann, M. Oliveira, M. Marques
Recent developments in libxc — a comprehensive library of functionals for density functional theory. SoftwareX, 7, 1–5, (2018) - V. Balédent, T. Cerqueira, R. Sarmiento-Pérez, A. Shukla, et al.
High-pressure phases of VO2 from the combination of Raman scattering and ab initio structural search. Physical Review B, 97, 024107, (2018) - P. Borlido, C. Steigemann, N. Lathiotakis, M. Marques, S. Botti
Structural prediction of two-dimensional materials under strain. 2D Materials, 4, 045009, (2017) - RS. Alencar, W. Cui, AC. Torres-Dias, T. Cerqueira, et al.
Pressure-induced radial collapse in few-wall carbon nanotubes: A combined theoretical and experimental study. Carbon, 125, 429–436, (2017) - I. Guilhon, F. Bechstedt, S. Botti, M. Marques, L. Teles
Chemically tunable properties of graphene covered simultaneously with hydroxyl and epoxy groups. The Journal of Physical Chemistry C, 121, 27603–27611, (2017) - A. Torres-Dias, T. Cerqueira, W. Cui, M. Marques, et al.
From mesoscale to nanoscale mechanics in single-wall carbon nanotubes. Carbon, 123, 145–150, (2017) - J. Flores-Livas, A. Sanna, M. Graužinytė, A. Davydov, et al.
Emergence of superconductivity in doped H2O ice at high pressure. Scientific Reports, 7, 6825, (2017) - J. Schmidt, J. Shi, P. Borlido, L. Chen, et al.
Predicting the thermodynamic stability of solids combining density functional theory and machine learning. Chemistry of Materials, 29, 5090–5103, (2017) - I. Guilhon, F. Bechstedt, S. Botti, M. Marques, L. Teles
Thermodynamic, electronic, and optical properties of graphene oxide: a statistical ab initio approach. Physical Review B, 95, 245427, (2017) - C. Benavides-Riveros, N. Lathiotakis, M. Marques
Towards a formal definition of static and dynamic electronic correlations. Physical Chemistry Chemical Physics, 19, 12655–12664, (2017) - D. Kammerlander, A. Castro, M. Marques
Optimization of the ionization time of an atom with tailored laser pulses: a theoretical study. The European Physical Journal B, 90, 91, (2017) - C. Benavides-Riveros, N. Lathiotakis, C. Schilling, M. Marques
Relating correlation measures: the importance of the energy gap. Physical Review A, 95, 032507, (2017) - J. Shi, T. Cerqueira, W. Cui, F. Nogueira, et al.
High-throughput search of ternary chalcogenides for p-type transparent electrodes. Scientific Reports, 7, 43179, (2017) - F. Balima, S. Le Floch, C. Adessi, T. Cerqueira, et al.
Radial collapse of carbon nanotubes for conductivity optimized polymer composites. Carbon, 106, 64–73, (2016) - H. Glawe, A. Sanna, E. Gross, M. Marques
The optimal one dimensional periodic table: a modified Pettifor chemical scale from data mining. New Journal of Physics, 18, 093011, (2016) - S. Hartnauer, S. Körbel, M. Marques, S. Botti, et al.
Research Update: Stable single-phase Zn-rich Cu2ZnSnSe4 through In doping. APL Materials, 4, 070701, (2016) - T. Cerqueira, S. Pailhès, R. Debord, V. Giordano, et al.
Prediction and synthesis of a non-zintl silicon clathrate. Chemistry of Materials, 28, 3711–3717, (2016) - W. Cui, T. Cerqueira, S. Botti, M. Marques, A. San-Miguel
Nanostructured water and carbon dioxide inside collapsing carbon nanotubes at high pressure. Physical Chemistry Chemical Physics, 18, 19926–19932, (2016) - S. Körbel, M. Marques, S. Botti
Stability and electronic properties of new inorganic perovskites from high-throughput ab initio calculations. Journal of Materials Chemistry C, 4, 3157–3167, (2016) - F. Munoz, M. Vergniory, T. Rauch, J. Henk, et al.
Topological crystalline insulator in a new Bi semiconducting phase. Scientific Reports, 6, 21790, (2016) - J. Shi, W. Cui, J. Flores-Livas, A. San-Miguel, et al.
Investigation of new phases in the Ba–Si phase diagram under high pressure using ab initio structural search. Physical Chemistry Chemical Physics, 18, 8108–8114, (2016) - I. Valencia-Jaime, R. Sarmiento-Pérez, S. Botti, M. Marques, et al.
Novel crystal structures for lithium–silicon alloy predicted by minima hopping method. Journal of Alloys and Compounds, 655, 147–154, (2016) - T. Schwarz, M. Marques, S. Botti, M. Mousel, et al.
Detection of Cu2Zn5SnSe8 and Cu2Zn6SnSe9 phases in co-evaporated Cu2ZnSnSe4 thin-films. Applied Physics Letters, 107, 172102, (2015) - R. Sarmiento-Pérez, T. Cerqueira, S. Körbel, S. Botti, M. Marques
Prediction of stable nitride perovskites. Chemistry of Materials, 27, 5957–5963, (2015) - T. Cerqueira, R. Sarmiento-Pérez, M. Amsler, F. Nogueira, et al.
Materials design on-the-fly. Journal of Chemical Theory and Computation, 11, 3955–3960, (2015) - R. Sarmiento-Pérez, S. Botti, M. Marques
Optimized exchange and correlation semilocal functional for the calculation of energies of formation. Journal of Chemical Theory and Computation, 11, 3844–3850, (2015) - T. Cerqueira, S. Lin, M. Amsler, S. Goedecker, et al.
Identification of novel Cu, Ag, and Au ternary oxides from global structural prediction. Chemistry of Materials, 27, 4562–4573, (2015) - M. Amsler, S. Botti, M. Marques, T. Lenosky, S. Goedecker
Low-density silicon allotropes for photovoltaic applications. Physical Review B, 92, 014101, (2015) - I. Theophilou, N. Lathiotakis, M. Marques, N. Helbig
Generalized Pauli constraints in reduced density matrix functional theory. The Journal of Chemical Physics, 142, 154108, (2015) - D. Hapiuk, M. Marques, P. Mélinon, S. Botti, et al.
Superconductivity in an expanded phase of ZnO: anab initiostudy. New Journal of Physics, 17, 043034, (2015) - S. Körbel, D. Kammerlander, R. Sarmiento-Pérez, C. Attaccalite, et al.
Optical properties of Cu-chalcogenide photovoltaic absorbers from self-consistent - X. Andrade, D. Strubbe, U. De Giovannini, A. Larsen, et al.
Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems. Physical Chemistry Chemical Physics, 17, 31371–31396, (2015) - S. Körbel, D. Kammerlander, R. Sarmiento-Pérez, C. Attaccalite, et al.
Optical properties of Cu-chalcogenide photovoltaic absorbers from self-consistent - R. Sarmiento-Pérez, T. Cerqueira, I. Valencia-Jaime, M. Amsler, et al.
Novel phases of lithium-aluminum binaries from first-principles structural search. The Journal of Chemical Physics, 142, 024710, (2015) - T. Cerqueira, M. Oliveira, M. Marques
Benchmarking the AK13 Exchange Functional: ionization potentials and electron affinities. Journal of Chemical Theory and Computation, 10, 5625–5629, (2014) - S. Körbel, P. Boulanger, I. Duchemin, X. Blase, et al.
Benchmark many-body GW and bethe–salpeter calculations for small transition metal molecules. Journal of Chemical Theory and Computation, 10, 3934–3943, (2014) - M. Amsler, J. Flores-Livas, S. Botti, M. Marques, S. Goedecker
Comment on “Towards Direct-Gap Silicon Phases by the Inverse Band Structure Design Approach”. Physical Review Letters, 112, 199801, (2014) - T. Cerqueira, S. Botti, A. San-Miguel, M. Marques
Density-functional tight-binding study of the collapse of carbon nanotubes under hydrostatic pressure. Carbon, 69, 355–360, (2014) - J. Vilhena, E. Räsänen, M. Marques, S. Pittalis
Construction of the B88 exchange-energy functional in two dimensions. Journal of Chemical Theory and Computation, 10, 1837–1842, (2014) - H. Tran, M. Amsler, S. Botti, M. Marques, S. Goedecker
First-principles predicted low-energy structures of NaSc(BH4)4. The Journal of Chemical Physics, 140, 124708, (2014) - L. He, F. Liu, G. Hautier, M. Oliveira, et al.
Accuracy of generalized gradient approximation functionals for density-functional perturbation theory calculations. Physical Review B, 89, 064305, (2014) - A. Farhat, M. Marques, SN. Abdul-Al
Ab initio calculations of the ground and excited states of the YN molecule including spin–orbit effects. Chemical Physics, 429, 33–43, (2014) - R. Sarmiento-Pérez, T. Cerqueira, I. Valencia-Jaime, M. Amsler, et al.
Sodium–gold binaries: novel structures for ionic compounds from anab initiostructural search. New Journal of Physics, 15, 115007, (2013) - D. Cai, M. Marques, F. Nogueira
Full color modulation of firefly luciferase through engineering with unified stark effect. The Journal of Physical Chemistry B, 117, 13725–13730, (2013) - M. Amsler, J. Flores-Livas, M. Marques, S. Botti, S. Goedecker
Prediction of a novel monoclinic carbon allotrope. The European Physical Journal B, 86, 383, (2013) - M. Amsler, S. Botti, M. Marques, S. Goedecker
Conducting boron sheets formed by the reconstruction of the - T. Cerqueira, R. Sarmiento-Pérez, F. Trani, M. Amsler, et al.
The crystal structure of p-type transparent conductive oxide CuBO2. MRS Communications, 3, 157–160, (2013) - M. Amsler, J. Flores-Livas, M. Marques, S. Botti, S. Goedecker
Prediction of a novel monoclinic carbon allotrope. The European Physical Journal B, 86, 383, (2013) - Ch. Neidel, J. Klei, C. Yang, A. Rouzée, et al.
Probing time-dependent molecular dipoles on the attosecond time scale. Physical Review Letters, 111, 033001, (2013) - S. Botti, M. Amsler, J. Flores-Livas, P. Ceria, et al.
Carbon structures and defect planes in diamond at high pressure. Physical Review B, 88, 014102, (2013) - M. Marsili, S. Botti, M. Palummo, E. Degoli, et al.
Ab initio electronic gaps of Ge nanodots: the role of self-energy effects. The Journal of Physical Chemistry C, 117, 14229–14234, (2013) - S. Botti, M. Marques
Strong renormalization of the electronic band gap due to lattice polarization in the - T. Huan, M. Amsler, M. Marques, S. Botti, et al.
Low-energy polymeric phases of alanates. Physical Review Letters, 110, 135502, (2013) - A. Farhat, M. Korek, SN. Abdul-Al, M. Marques
Electronic structure with spin orbit calculations of the low-lying electronic states of the molecule YS. Chemical Physics, 412, 109–116, (2013) - F. Bruneval, M. Marques
Benchmarking the starting points of the GW approximation for molecules. Journal of Chemical Theory and Computation, 9, 324–329, (2012) - M. Marques, M. Oliveira, T. Burnus
Libxc: A library of exchange and correlation functionals for density functional theory. Computer Physics Communications, 183, 2272–2281, (2012) - D. Kammerlander, S. Botti, M. Marques, A. Marini, C. Attaccalite
Speeding up the solution of the Bethe-Salpeter equation by a double-grid method and Wannier interpolation. Physical Review B, 86, 125203, (2012) - S. Botti, J. Flores-Livas, M. Amsler, S. Goedecker, M. Marques
Low-energy silicon allotropes with strong absorption in the visible for photovoltaic applications. Physical Review B, 86, 121204(R), (2012) - A. Farhat, M. Korek, M. Marques, SN. Abdul-Al
Ab initio calculation of the low-lying electronic states of the ZrN molecule. Canadian Journal of Chemistry, 90, 631–639, (2012) - U. De Giovannini, D. Varsano, M. Marques, H. Appel, et al.
Ab initio angle- and energy-resolved photoelectron spectroscopy with time-dependent density-functional theory. Physical Review A, 85, 062515, (2012) - X. Andrade, J. Alberdi-Rodriguez, D. Strubbe, M. Oliveira, et al.
Time-dependent density-functional theory in massively parallel computer architectures: the octopus project. Journal of Physics: Condensed Matter, 24, 233202, (2012) - J. Vilhena, E. Räsänen, L. Lehtovaara, M. Marques
Violation of a local form of the Lieb-Oxford bound. Physical Review A, 85, 052514, (2012) - M. Amsler, J. A. Flores-Livas, T. D. Huan, S. Botti, et al.
Novel structural motifs in low energy phases of LiAlH4. Physical Review Letters, 108, 205505, (2012) - J. Flores-Livas, L. Lehtovaara, M. Amsler, S. Goedecker, et al.
Raman activity of sp3 carbon allotropes under pressure: a density functional theory study. Physical Review B, 85, 155428, (2012) - A. Putaja, E. Räsänen, R. van Leeuwen, J. Vilhena, M. Marques
Kirzhnits gradient expansion in two dimensions. Physical Review B, 85, 165101, (2012) - D. Hapiuk, M. Marques, P. Melinon, J. Flores-Livas, et al.
p doping in expanded phases of ZnO: an ab initio study. Physical Review Letters, 108, 115903, (2012) - J. Flores-Livas, M. Amsler, T. Lenosky, L. Lehtovaara, et al.
High-pressure structures of disilane and their superconducting properties. Physical Review Letters, 108, 117004, (2012) - M. Amsler, J. Flores-Livas, L. Lehtovaara, F. Balima, et al.
Crystal structure of cold compressed graphite. Physical Review Letters, 108, 065501, (2012) - M. Marques, N. Maitra, F. Nogueira, E. Gross, A. Rubio
Fundamentals of time-dependent density functional theory. Lecture Notes in Physics, 837, 1 – 559, (2012) - J. Flores-Livas, R. Debord, S. Botti, A. San Miguel, et al.
Superconductivity in layered binary silicides: A density functional theory study. Physical Review B, 84, 184503, (2011) - L. Lehtovaara, M. Marques
Simple preconditioning for time-dependent density functional perturbation theory. The Journal of Chemical Physics, 135, 014103, (2011) - S. Botti, D. Kammerlander, M. Marques
Band structures of Cu2ZnSnS4 and Cu2ZnSnSe4 from many-body methods. Applied Physics Letters, 98, 241915, (2011) - D. Kammerlander, A. Castro, M. Marques
Optimal control of the electronic current density: application to one- and two-dimensional one-electron systems. Physical Review A, 83, 043413, (2011) - M. Oliveira, S. Botti, M. Marques
Modeling van der Waals interactions between proteins and inorganic surfaces from time-dependent density functional theory calculations. Physical Chemistry Chemical Physics, 13, 15055, (2011) - N. Helbig, J. Fuks, M. Casula, M. Verstraete, et al.
Density functional theory beyond the linear regime: Validating an adiabatic local density approximation. Physical Review A, 83, 032503, (2011) - J. Flores-Livas, R. Debord, S. Botti, A. San Miguel, et al.
Enhancing the superconducting transition temperature of BaSi2 by structural tuning. Physical Review Letters, 106, 087002, (2011) - M. Marques, J. Vidal, M. Oliveira, L. Reining, S. Botti
Density-based mixing parameter for hybrid functionals. Physical Review B, 83, 035119, (2011) - M. Oliveira, E. Räsänen, S. Pittalis, M. Marques
Toward an all-around semilocal potential for electronic exchange. Journal of Chemical Theory and Computation, 6, 3664–3670, (2010) - D. Cai, M. Marques, F. Nogueira
Accurate color tuning of firefly chromophore by modulation of local polarization electrostatic fields. The Journal of Physical Chemistry B, 115, 329–332, (2010) - E. Räsänen, S. Pittalis, J. Vilhena, M. Marques
Semi-local density functional for the exchange-correlation energy of electrons in two dimensions. International Journal of Quantum Chemistry, 110, 2308–2314, (2010) - B. Milne, M. Marques, F. Nogueira
Fragment molecular orbital investigation of the role of AMP protonation in firefly luciferase pH-sensitivity. Physical Chemistry Chemical Physics, 12, 14285, (2010) - D. Cai, M. Marques, B. Milne, F. Nogueira
Bioheterojunction effect on fluorescence origin and efficiency improvement of firefly chromophores. The Journal of Physical Chemistry Letters, 1, 2781–2787, (2010) - F. Trani, J. Vidal, S. Botti, M. Marques
Band structures of delafossite transparent conductive oxides from a self-consistent GW approach. Physical Review B, 82, 085115, (2010) - N. Lathiotakis, S. Sharma, N. Helbig, J. Dewhurst, et al.
Discontinuities of the chemical potential in reduced density matrix functional theory. Zeitschrift für Physikalische Chemie, 224, 467–480, (2010) - J. Vidal, F. Trani, F. Bruneval, M. Marques, S. Botti
Effects of electronic and lattice polarization on the band structure of delafossite transparent conductive oxides. Physical Review Letters, 104, 136401, (2010) - J. Vilhena, S. Botti, M. Marques
Excitonic effects in the optical properties of CdSe nanowires. Applied Physics Letters, 96, 123106, (2010) - M. Oliveira, F. Nogueira, M. Marques, A. Rubio
Photoabsorption spectra of small cationic xenon clusters from time-dependent density functional theory. The Journal of Chemical Physics, 131, 214302, (2009) - A. Castro, M. Marques, D. Varsano, F. Sottile, A. Rubio
The challenge of predicting optical properties of biomolecules: What can we learn from time-dependent density-functional theory?. Comptes Rendus Physique, 10, 469–490, (2009) - S. Botti, A. Castro, N. Lathiotakis, X. Andrade, M. Marques
Optical and magnetic properties of boron fullerenes. Physical Chemistry Chemical Physics, 11, 4523, (2009) - A. Rubio, M. Marques
Time-dependent density-functional theory. Physical Chemistry Chemical Physics, 11, 4436, (2009) - S. Botti, H. Weissker, M. Marques
Alloying effects on the optical properties of Ge1-xSix nanocrystals from time-dependent density functional theory and comparison with effective-medium theory. Physical Review B, 79, 155440, (2009) - N. Lathiotakis, S. Sharma, J. Dewhurst, F. Eich, et al.
Density-matrix-power functional: performance for finite systems and the homogeneous electron gas. Physical Review A, 79, 040501(R), (2009) - S. Pittalis, E. Räsänen, J. Vilhena, M. Marques
Density gradients for the exchange energy of electrons in two dimensions. Physical Review A, 79, 012503, (2009) - D. Varsano, L. Espinosa-Leal, X. Andrade, M. Marques, et al.
Towards a gauge invariant method for molecular chiroptical properties in TDDFT. Physical Chemistry Chemical Physics, 11, 4481, (2009) - S. Pittalis, E. Räsänen, M. Marques
Local correlation functional for electrons in two dimensions. Physical Review B, 78, 195322, (2008) - X. Gonze, C. Almbladh, A. Cucca, D. Caliste, et al.
Specification of an extensible and portable file format for electronic structure and crystallographic data. Computational Materials Science, 43, 1056–1065, (2008) - A. Castro, M. Marques, A. Romero, M. Oliveira, A. Rubio
The role of dimensionality on the quenching of spin-orbit effects in the optics of gold nanostructures. The Journal of Chemical Physics, 129, 144110, (2008) - S. Botti, A. Castro, X. Andrade, A. Rubio, M. Marques
Cluster-surface and cluster-cluster interactions:Ab initiocalculations and modeling of asymptotic van der Waals forces. Physical Review B, 78, 035333, (2008) - M. Oliveira, A. Castro, M. Marques, A. Rubio
On the use of Neumann’s principle for the calculation of the polarizability tensor of nanostructures. Journal of Nanoscience and Nanotechnology, 8, 3392–3398, (2008) - N. Lathiotakis, M. Marques
Benchmark calculations for reduced density-matrix functional theory. The Journal of Chemical Physics, 128, 184103, (2008) - M. Marques, N. Lathiotakis
Empirical functionals for reduced-density-matrix-functional theory. Physical Review A, 77, 032509, (2008) - M. Marques, A. Castro, G. Malloci, G. Mulas, S. Botti
Efficient calculation of van der Waals dispersion coefficients with time-dependent density functional theory in real time: Application to polycyclic aromatic hydrocarbons. The Journal of Chemical Physics, 127, 014107, (2007) - A. Floris, A. Sanna, M. Lüders, G. Profeta, et al.
Superconducting properties of MgB2 from first principles. Physica C: Superconductivity, 456, 45–53, (2007) - X. Andrade, S. Botti, M. Marques, A. Rubio
Time-dependent density functional theory scheme for efficient calculations of dynamic (hyper)polarizabilities. The Journal of Chemical Physics, 126, 184106, (2007) - C. Schulz, T. Burnus, A. Castro, E. Gross, et al.
Molecules and clusters in strong laser fields. Chemical Physics, 87, 485–617, (2007) - S. Botti, M. Marques
Identification of fullerene-like CdSe nanoparticles from optical spectroscopy calculations. Physical Review B, 75, 035311, (2007) - A. Castro, H. Appel, M. Oliveira, C. Rozzi, et al.
octopus: a tool for the application of time-dependent density functional theory. physica status solidi (b), 243, 2465–2488, (2006) - A. Sanna, C. Franchini, A. Floris, G. Profeta, et al.
Ab initioprediction of pressure-induced superconductivity in potassium. Physical Review B, 73, 144512, (2006) - D. Varsano, R. Di Felice, M. Marques, A. Rubio
A TDDFT study of the excited states of DNA bases and their assemblies. The Journal of Physical Chemistry B, 110, 7129–7138, (2006) - M. Marques, M. d’Avezac, F. Mauri
Magnetic response and NMR spectra of carbon nanotubes fromab initiocalculations. Physical Review B, 73, 125433, (2006) - G. Profeta, C. Franchini, N. Lathiotakis, A. Floris, et al.
Superconductivity in lithium, potassium, and aluminum under extreme pressure: a first-principles study. Physical Review Letters, 96, 047003, (2006) - R. Caudillo, M. José-Yacaman, H. Troiani, M. Marques, A. Rubio
A method to synthesize and tailor carbon nanotubes by electron irradiation in the tem. NATO Science Series II: Mathematics, Physics and Chemistry, 222, 49–50, (2006) - A. Continenza, G. Profeta, A. Floris, C. Franchini, et al.
Ab-initio computation of superconducting properties of elemental superconductors and MgB2. Journal of Superconductivity, 18, 649–652, (2005) - X. Lopez, M. Marques, A. Castro, A. Rubio
Optical absorption of the blue fluorescent protein: a first-principles study. Journal of the American Chemical Society, 127, 12329–12337, (2005) - R. Caudillo, HE. Troiani, M. Miki-Yoshida, M. Marques, et al.
A viable way to tailor carbon nanomaterials by irradiation-induced transformations. Radiation Physics and Chemistry, 73, 334–339, (2005) - M. Marques, M. Lüders, N. Lathiotakis, G. Profeta, et al.
Ab initiotheory of superconductivity. II. Application to elemental metals. Physical Review B, 72, 024546, (2005) - M. Marques, S. Botti
The planar-to-tubular structural transition in boron clusters from optical absorption. The Journal of Chemical Physics, 123, 014310, (2005) - M. Lüders, M. Marques, N. Lathiotakis, A. Floris, et al.
Ab initiotheory of superconductivity. I. Density functional formalism and approximate functionals. Physical Review B, 72, 024545, (2005) - T. Burnus, M. Marques, E. Gross
Time-dependent electron localization function. Physical Review A, 71, 010501(R), (2005) - A. Floris, G. Profeta, N. Lathiotakis, M. Lüders, et al.
Superconducting properties of MgB2 from first principles. Physical Review Letters, 94, 037004, (2005) - A. Castro, M. Marques, A. Rubio
Propagators for the time-dependent Kohn–Sham equations. The Journal of Chemical Physics, 121, 3425–3433, (2004) - M. Marques, E. Gross
Time-dependent density functional theory. Annual Review of Physical Chemistry, 55, 427–455, (2004) - D. Varsano, M. Marques, A. Rubio
Time and energy-resolved two photon photoemission of the Cu(100) and Cu(111) metal surfaces. Computational Materials Science, 30, 110–115, (2004) - N. Lathiotakis, M. Marques, M. Lüders, L. Fast, E. Gross
Density functional theory for superconductors. International Journal of Quantum Chemistry, 99, 790–797, (2004) - M. Marques, H. Troiani, M. Miki-Yoshida, M. Jose-Yacaman, A. Rubio
On the breaking of carbon nanotubes under tension. Nano Letters, 4, 811–815, (2004) - A. Castro, M. Marques, J. Alonso, G. Bertsch, A. Rubio
Excited states dynamics in time-dependent density functional theory. The European Physical Journal D - Atomic, Molecular and Optical Physics, 28, 211–218, (2004) - M. Marques, X. López, D. Varsano, A. Castro, A. Rubio
Time-dependent density-functional approach for biological chromophores: the case of the green fluorescent protein. Physical Review Letters, 90, 258101, (2003) - H. Troiani, M. Miki-Yoshida, G. Camacho-Bragado, M. Marques, et al.
Direct observation of the mechanical properties of single-walled carbon nanotubes and their junctions at the atomic level. Nano Letters, 3, 751–755, (2003) - M. Marques, A. Castro, G. F. Bertsch, A. Rubio
octopus: a first-principles tool for excited electron–ion dynamics. Computer Physics Communications, 151, 60-78, (2003) - F. Nogueira, A. Castro, M. Marques
A tutorial on density functional theory. A Primer in Density Functional Theory, 620, 218–256, (2003) - A. Castro, M. Marques, J. Alonso, G. Bertsch, et al.
Can optical spectroscopy directly elucidate the ground state of C20?. The Journal of Chemical Physics, 116, 1930–1933, (2002) - M. Marques, A. Castro, A. Rubio
Assessment of exchange-correlation functionals for the calculation of dynamical properties of small clusters in time-dependent density functional theory. The Journal of Chemical Physics, 115, 3006–3014, (2001) - E. Gross, M. Marques, M. Lüders, L. Fast
Calculating the critical temperature of superconductors from first principles. AIP Conference Proceedings, 577, 177 - 182, (2001) - S. Kurth, M. Marques, M. Lüders, E. Gross
Local density approximation for superconductors. Physical Review Letters, 83, 2628–2631, (1999) - M. Marques, K. Capelle, E. K. U. Gross
Theory of relativistic effects in superconductors. Physica C: Superconductivity, 317-318, 508-510, (1999) - L. Pollack, J. Perdew, J. He, M. Marques, et al.
Tests of a density-based local pseudopotential for sixteen simple metals. Physical Review B, 55, 15544–15551, (1997)
Professional Experience
since 2023 Professor at ICAMS; Ruhr-Universität Bochum
2014-2023 Professor at Martin-Luther-Universität Halle-Wittenberg, Germany
2007-2014 Research Scientist at Université Claude Bernard Lyon, France
2005-2007 Invited Assistant Professor at Universidade de Coimbra, Portugal
2004-2005 Marie-Curie fellow at Sorbonne University, France
2003-2004 PostDoc at Freie Universität Berlin, Germany
2001-2002 PostDoc at Universidad del Pais Vasco, Spain
2000-2001 PostDoc at Universidad de Valladolid, Spain
Education
2000. PhD, Theoretical Physics, Universität Würzburg
1996. Licenciatura, Physics, Universidade de Coimbra