Prof. Dr. Miguel Marques


E-Mail: miguel.marques@rub.de

Miguel Marques too studied physics, namely at the University of Coimbra in his native Portugal. He obtained his doctorate in 2000, likewise in physics, at the University of Würzburg in the field of density functional theory of superconductors. Marques then held several postdoctoral positions in Spain, Germany and France; he habilitated in Lyon in 2009. Most recently, he was a professor at Martin Luther University Halle-Wittenberg.

https://www.icams.de/institute/departments-groups/artificial-intelligence/

Publications

  • 2022
2022
  • article
article2022Tomás BarrosNicolas Tancogne-DejeanJamal BerakdarMiguel A. L. Marques

Impact of electron correlation on the light-induced demagnetization of elemental ferromagnetic metals

Tomás Barros, Nicolas Tancogne-Dejean, Jamal Berakdar, Miguel A. L. Marques:
European Physical Journal B (2022)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85140788100&doi=10.1140%2fepjb%2fs10051-022-00433-7&partnerID=40&md5=894c1c00264c2a0b31a38b2a23f110c4https://dx.doi.org/10.1140/epjb/s10051-022-00433-7
2022
  • article
article2022Johannes GedeonJonathan SchmidtMatthew J.P. HodgsonJack WetherellCarlos L. Benavides-RiverosMiguel A.L. Marques

Machine learning the derivative discontinuity of density-functional theory

Johannes Gedeon, Jonathan Schmidt, Matthew J.P. Hodgson, Jack Wetherell, Carlos L. Benavides-Riveros, Miguel A.L. Marques:
Machine Learning: Science and Technology (2022)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85123677837&doi=10.1088%2f2632-2153%2fac3149&partnerID=40&md5=80659e81c12cfbd1b0eaf441b17c75a8https://dx.doi.org/10.1088/2632-2153/ac3149
2022
  • article
article2022Robert HusseinJonathan SchmidtTomás BarrosMiguel A. L. MarquesSilvana Botti

Machine-learning correction to density-functional crystal structure optimization

Robert Hussein, Jonathan Schmidt, Tomás Barros, Miguel A. L. Marques, Silvana Botti:
MRS Bulletin (2022)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85129521855&doi=10.1557%2fs43577-022-00310-9&partnerID=40&md5=509ecf4ffe1956c51071442826e46dd5https://dx.doi.org/10.1557/s43577-022-00310-9
2022
  • article
article2022Susi LehtolaMiguel A. L. Marques

Many recent density functionals are numerically ill-behaved

Susi Lehtola, Miguel A. L. Marques:
Journal of Chemical Physics (2022)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85141488838&doi=10.1063%2f5.0121187&partnerID=40&md5=ce1592b745172bd7cc1b288151add527https://dx.doi.org/10.1063/5.0121187
2022
  • article
article2022Lin SunMiguel A. L. MarquesSilvana Botti

Prediction and Characterization of Graphitic Structures at Diamond Grain Boundaries

Lin Sun, Miguel A. L. Marques, Silvana Botti:
Journal of Physical Chemistry C (2022)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85137879107&doi=10.1021%2facs.jpcc.2c03788&partnerID=40&md5=ee877f91726e773fca48152a8fb25eb3https://dx.doi.org/10.1021/acs.jpcc.2c03788
2022
  • article
article2022H.J. KulikT. HammerschmidtJ. SchmidtS. BottiM.A.L. MarquesM. BoleyM. SchefflerM. TodorovićP. RinkeC. OsesA. SmolyanyukS. CurtaroloA. TkatchenkoA.P. BartókS. ManzhosM. IharaT. CarringtonJ. BehlerO. IsayevM. VeitA. GrisafiJ. NigamM. CeriottiK.T. SchüttJ. WestermayrM. GasteggerR.J. MaurerB. KalitaK. BurkeR. NagaiR. AkashiO. SuginoJ. HermannF. NoéS. PilatiC. DraxlM. KubanS. RigamontiM. ScheidgenM. EstersD. HicksC. ToherP.V. BalachandranI. TamblynS. WhitelamC. BellingerL.M. Ghiringhelli

Roadmap on Machine learning in electronic structure

H.J. Kulik, T. Hammerschmidt, J. Schmidt, S. Botti, M.A.L. Marques, M. Boley, M. Scheffler, M. Todorović, P. Rinke, C. Oses, A. Smolyanyuk, S. Curtarolo, A. Tkatchenko, A.P. Bartók, S. Manzhos, M. Ihara, T. Carrington, J. Behler, O. Isayev, M. Veit, A. Grisafi, J. Nigam, M. Ceriotti, K.T. Schütt, J. Westermayr, M. Gastegger, R.J. Maurer, B. Kalita, K. Burke, R. Nagai, R. Akashi, O. Sugino, J. Hermann, F. Noé, S. Pilati, C. Draxl, M. Kuban, S. Rigamonti, M. Scheidgen, M. Esters, D. Hicks, C. Toher, P.V. Balachandran, I. Tamblyn, S. Whitelam, C. Bellinger, L.M. Ghiringhelli:
Electronic Structure (2022)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85137133076&doi=10.1088%2f2516-1075%2fac572f&partnerID=40&md5=f94d398f57f7fc1ccb95af673bf413a1https://dx.doi.org/10.1088/2516-1075/ac572f
2022
  • article
article2022Noah HoffmannTiago F. T. CerqueiraJonathan SchmidtMiguel A. L. Marques

Superconductivity in antiperovskites

Noah Hoffmann, Tiago F. T. Cerqueira, Jonathan Schmidt, Miguel A. L. Marques:
npj Computational Materials (2022)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85134206015&doi=10.1038%2fs41524-022-00817-4&partnerID=40&md5=aabc1c7bb56ef63ca2b2364c53bd935dhttps://dx.doi.org/10.1038/s41524-022-00817-4
2022
  • article
article2022Kun GaoWenwen CuiQinfang WangJian HaoJingming ShiSilvana BottiMiguel A. L. MarquesYinwei Li

Superconductivity in S-rich phases of lanthanum sulfide under high pressure

Kun Gao, Wenwen Cui, Qinfang Wang, Jian Hao, Jingming Shi, Silvana Botti, Miguel A. L. Marques, Yinwei Li:
Physical Review Materials (2022)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85132943534&doi=10.1103%2fPhysRevMaterials.6.064801&partnerID=40&md5=21270420682fc65d69acf743d812e07bhttps://dx.doi.org/10.1103/PhysRevMaterials.6.064801
  • 2021
2021
  • article
article2021Pedro BorlidoMiguel A. L. MarquesSilvana Botti

A Global-Optimization Study of the Phase Diagram of Free-Standing Hydrogenated Two-Dimensional Silicon

Pedro Borlido, Miguel A. L. Marques, Silvana Botti:
Journal of Physical Chemistry C (2021)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85103771523&doi=10.1021%2facs.jpcc.0c10753&partnerID=40&md5=1bc132d850d872e0484106db94cf4dd1https://dx.doi.org/10.1021/acs.jpcc.0c10753
2021
  • article
article2021Hai-Chen WangJonathan SchmidtSilvana BottiMiguel A. L. Marques

A high-throughput study of oxynitride, oxyfluoride and nitrofluoride perovskites

Hai-Chen Wang, Jonathan Schmidt, Silvana Botti, Miguel A. L. Marques:
Journal of Materials Chemistry A (2021)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85103741743&doi=10.1039%2fd0ta10781f&partnerID=40&md5=7504372de90d859009dccfed7fd52729https://dx.doi.org/10.1039/d0ta10781f
2021
  • article
article2021Ahmad W. HuranHai-Chen WangAlfonso San-MiguelMiguel A. L. Marques

Atomically Thin Pythagorean Tilings in Two Dimensions

Ahmad W. Huran, Hai-Chen Wang, Alfonso San-Miguel, Miguel A. L. Marques:
Journal of Physical Chemistry Letters (2021)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85107085764&doi=10.1021%2facs.jpclett.1c00903&partnerID=40&md5=891d36b13aad1d191d71944c1b7b6385https://dx.doi.org/10.1021/acs.jpclett.1c00903
2021
  • article
article2021Marie DumazReese BoucherMiguel A. L. MarquesAldo H. Romero

Authorship and citation cultural nature in Density Functional Theory from solid state computational packages

Marie Dumaz, Reese Boucher, Miguel A. L. Marques, Aldo H. Romero:
Scientometrics (2021)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85108887892&doi=10.1007%2fs11192-021-04057-z&partnerID=40&md5=e6538fd3b9749b15fb2b837e5e14cd0chttps://dx.doi.org/10.1007/s11192-021-04057-z
2021
  • article
article2021Fabien TranJan DoumontLeila KalantariPeter BlahaTomáš RauchPedro BorlidoSilvana BottiMiguel A. L. MarquesAbhilash PatraSubrata JanaPrasanjit Samal

Bandgap of two-dimensional materials: Thorough assessment of modern exchange-correlation functionals

Fabien Tran, Jan Doumont, Leila Kalantari, Peter Blaha, Tomáš Rauch, Pedro Borlido, Silvana Botti, Miguel A. L. Marques, Abhilash Patra, Subrata Jana, Prasanjit Samal:
Journal of Chemical Physics (2021)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85114752275&doi=10.1063%2f5.0059036&partnerID=40&md5=16a3d28ff35a086b9b8212a0eb28d430https://dx.doi.org/10.1063/5.0059036
2021
  • article
article2021Pedro BorlidoMiguel A. L. MarquesSilvana Botti

Bishop's hat silicene: A planar square silicon bilayer decorated with adatoms

Pedro Borlido, Miguel A. L. Marques, Silvana Botti:
Physical Chemistry Chemical Physics (2021)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85112696755&doi=10.1039%2fd1cp01316e&partnerID=40&md5=ec69b84e9e148641be1f5632ff314e6dhttps://dx.doi.org/10.1039/d1cp01316e
2021
  • article
article2021Jonathan SchmidtLove PetterssonClaudio VerdozziSilvana BottiMiguel A.L. Marques

Crystal graph attention networks for the prediction of stable materials

Jonathan Schmidt, Love Pettersson, Claudio Verdozzi, Silvana Botti, Miguel A.L. Marques:
Science Advances (2021)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85120707749&doi=10.1126%2fsciadv.abi7948&partnerID=40&md5=c76266c130990a838cad54e8258d667chttps://dx.doi.org/10.1126/sciadv.abi7948
2021
  • article
article2021Tomáš RauchFrancisco MunozMiguel A. L. MarquesSilvana Botti

Defect levels from SCAN and MBJ meta-GGA exchange-correlation potentials

Tomáš Rauch, Francisco Munoz, Miguel A. L. Marques, Silvana Botti:
Physical Review B (2021)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85113180538&doi=10.1103%2fPhysRevB.104.064105&partnerID=40&md5=616d30871eef92db6b63e2caf9832082https://dx.doi.org/10.1103/PhysRevB.104.064105
2021
  • article
article2021Lin SunMiguel A. L. MarquesSilvana Botti

Direct insight into the structure-property relation of interfaces from constrained crystal structure prediction

Lin Sun, Miguel A. L. Marques, Silvana Botti:
Nature Communications (2021)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85100611925&doi=10.1038%2fs41467-020-20855-0&partnerID=40&md5=77ecc6798b7a2d8812fa97b2d381cdbchttps://dx.doi.org/10.1038/s41467-020-20855-0
2021
  • article
article2021Tomáš RauchMiguel A. L. MarquesSilvana Botti

Electronic Structure of Molecules, Surfaces, and Molecules on Surfaces with the Local Modified Becke-Johnson Exchange-Correlation Potential

Tomáš Rauch, Miguel A. L. Marques, Silvana Botti:
Journal of Chemical Theory and Computation (2021)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85111178727&doi=10.1021%2facs.jctc.1c00255&partnerID=40&md5=31d3fa71848e505b90b5324edf2f6b77https://dx.doi.org/10.1021/acs.jctc.1c00255
2021
  • article
article2021Cesar JaraTomáš RauchSilvana BottiMiguel A. L. MarquesAriel NorambuenaRaul CotoJ.E. Castellanos-AguilaJeronimo R. MazeFrancisco Munoz

First-principles identification of single photon emitters based on carbon clusters in hexagonal boron nitride

Cesar Jara, Tomáš Rauch, Silvana Botti, Miguel A. L. Marques, Ariel Norambuena, Raul Coto, J.E. Castellanos-Aguila, Jeronimo R. Maze, Francisco Munoz:
Journal of Physical Chemistry A (2021)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85101554082&doi=10.1021%2facs.jpca.0c07339&partnerID=40&md5=929269de11e0fd175bb0528522637d5dhttps://dx.doi.org/10.1021/acs.jpca.0c07339
2021
  • article
article2021Jingming ShiEmiliano FondaSilvana BottiMiguel A. L. MarquesToru ShinmeiTetsuo IrifuneAnne-Marie FlankPierre LagardeAlain PolianJean-Paul ItiéAlfonso San-Miguel

Halogen molecular modifications at high pressure: The case of iodine

Jingming Shi, Emiliano Fonda, Silvana Botti, Miguel A. L. Marques, Toru Shinmei, Tetsuo Irifune, Anne-Marie Flank, Pierre Lagarde, Alain Polian, Jean-Paul Itié, Alfonso San-Miguel:
Physical Chemistry Chemical Physics (2021)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85100833574&doi=10.1039%2fd0cp05942k&partnerID=40&md5=cddc9b3abd793c2d77d00124a2f0d89chttps://dx.doi.org/10.1039/d0cp05942k
2021
  • article
article2021Susi LehtolaMiguel A. L. Marques

Meta-Local Density Functionals: A New Rung on Jacob's Ladder

Susi Lehtola, Miguel A. L. Marques:
Journal of Chemical Theory and Computation (2021)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85100699341&doi=10.1021%2facs.jctc.0c01147&partnerID=40&md5=da477bcf227486cb22de9faa21daf1cchttps://dx.doi.org/10.1021/acs.jctc.0c01147
2021
  • article
article2021Lin SunMário R. G. MarquesMiguel A. L. MarquesSilvana Botti

Point defects in hexagonal silicon

Lin Sun, Mário R. G. Marques, Miguel A. L. Marques, Silvana Botti:
Physical Review Materials (2021)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85109110466&doi=10.1103%2fPhysRevMaterials.5.064605&partnerID=40&md5=8b2b9c1ff0ef46e01afc642abda69ee7https://dx.doi.org/10.1103/PhysRevMaterials.5.064605
2021
  • article
article2021Hai-Chen WangSilvana BottiMiguel A. L. Marques

Predicting stable crystalline compounds using chemical similarity

Hai-Chen Wang, Silvana Botti, Miguel A. L. Marques:
npj Computational Materials (2021)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85099775532&doi=10.1038%2fs41524-020-00481-6&partnerID=40&md5=69ff295f61e9d54ede3a4be7eb4a5d2bhttps://dx.doi.org/10.1038/s41524-020-00481-6
2021
  • article
article2021Jonas JacobsMiguel A. L. MarquesHai-Chen WangEmil DieterichStefan G. Ebbinghaus

Structure, Magnetism, and Thermal Stability of La2NiO2.5F3: A Ruddlesden-Popper Oxyfluoride Crystallizing in Space Group P42/ nnm

Jonas Jacobs, Miguel A. L. Marques, Hai-Chen Wang, Emil Dieterich, Stefan G. Ebbinghaus:
Inorganic Chemistry (2021)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85114112190&doi=10.1021%2facs.inorgchem.1c01957&partnerID=40&md5=fbf21c69fc1e6a943d7e7539e61e834ehttps://dx.doi.org/10.1021/acs.inorgchem.1c01957
2021
  • article
article2021Kun GaoWenwen CuiJu ChenQinfang WangJian HaoJingming ShiCailong LiuSilvana BottiMiguel A. L. MarquesYinwei Li

Superconducting hydrogen tubes in hafnium hydrides at high pressure

Kun Gao, Wenwen Cui, Ju Chen, Qinfang Wang, Jian Hao, Jingming Shi, Cailong Liu, Silvana Botti, Miguel A. L. Marques, Yinwei Li:
Physical Review B (2021)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85122028269&doi=10.1103%2fPhysRevB.104.214511&partnerID=40&md5=927f55e18d0c81b20b61d7233c05428chttps://dx.doi.org/10.1103/PhysRevB.104.214511