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

  • 2023
2023
  • article
article2023Jonathan SchmidtHai-Chen WangGeorg SchmidtMiguel A. L. Marques

Machine learning guided high-throughput search of non-oxide garnets

Jonathan Schmidt, Hai-Chen Wang, Georg Schmidt, Miguel A. L. Marques:
npj Computational Materials (2023)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85153236410&doi=10.1038%2fs41524-023-01009-4&partnerID=40&md5=cb37079cdc60dc24dc54fe060be4e8a7https://dx.doi.org/10.1038/s41524-023-01009-4
2023
  • article
article2023Jonathan SchmidtNoah HoffmannHai-Chen WangPedro BorlidoPedro J. M. A. CarriçoTiago F. T. CerqueiraSilvana BottiMiguel A. L. Marques

Machine-Learning-Assisted Determination of the Global Zero-Temperature Phase Diagram of Materials

Jonathan Schmidt, Noah Hoffmann, Hai-Chen Wang, Pedro Borlido, Pedro J. M. A. Carriço, Tiago F. T. Cerqueira, Silvana Botti, Miguel A. L. Marques:
Advanced Materials (2023)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85151699686&doi=10.1002%2fadma.202210788&partnerID=40&md5=e334d2090f362882b7702272595056behttps://dx.doi.org/10.1002/adma.202210788
2023
  • article
article2023Susi LehtolaMiguel A. L. Marques

Reproducibility of density functional approximations: How new functionals should be reported

Susi Lehtola, Miguel A. L. Marques:
Journal of Chemical Physics (2023)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85171811309&doi=10.1063%2f5.0167763&partnerID=40&md5=34fcdd5a8b16947033741d48f3de0953https://dx.doi.org/10.1063/5.0167763
2023
  • article
article2023Noah HoffmannTiago F. T. CerqueiraPedro BorlidoAntonio SannaJonathan SchmidtMiguel A. L. Marques

Searching for ductile superconducting Heusler X2YZ compounds

Noah Hoffmann, Tiago F. T. Cerqueira, Pedro Borlido, Antonio Sanna, Jonathan Schmidt, Miguel A. L. Marques:
npj Computational Materials (2023)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85168240137&doi=10.1038%2fs41524-023-01084-7&partnerID=40&md5=4b21096b09de18716230fdf490d4caachttps://dx.doi.org/10.1038/s41524-023-01084-7
2023
  • article
article2023Hai-Chen WangJonathan SchmidtMiguel A L MarquesLudger WirtzAldo H Romero

Symmetry-based computational search for novel binary and ternary 2D materials

Hai-Chen Wang, Jonathan Schmidt, Miguel A L Marques, Ludger Wirtz, Aldo H Romero:
2D Materials (2023)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85158871462&doi=10.1088%2f2053-1583%2faccc43&partnerID=40&md5=618636b37dee2bcc04a8d8786eea9adbhttps://dx.doi.org/10.1088/2053-1583/accc43
2023
  • article
article2023Noah HoffmannJonathan SchmidtSilvana BottiMiguel A. L. Marques

Transfer learning on large datasets for the accurate prediction of material properties

Noah Hoffmann, Jonathan Schmidt, Silvana Botti, Miguel A. L. Marques:
Digital Discovery (2023)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85169506531&doi=10.1039%2fd3dd00030c&partnerID=40&md5=4c4c3ee5b3bd7361d90940805a2430a5https://dx.doi.org/10.1039/d3dd00030c
2023
  • article
article2023Hai-Chen WangAhmad W. HuranMiguel A. L. MarquesMuralidhar NalabothulaLudger WirtzZachary RomestanAldo H. Romero

Two-Dimensional Noble Metal Chalcogenides in the Frustrated Snub-Square Lattice

Hai-Chen Wang, Ahmad W. Huran, Miguel A. L. Marques, Muralidhar Nalabothula, Ludger Wirtz, Zachary Romestan, Aldo H. Romero:
Journal of Physical Chemistry Letters (2023)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85178359857&doi=10.1021%2facs.jpclett.3c02131&partnerID=40&md5=123cce13157d85baa92d563e2399d595https://dx.doi.org/10.1021/acs.jpclett.3c02131
  • 2022
2022
  • article
article2022Jonathan SchmidtHai-Chen WangTiago F. T. CerqueiraSilvana BottiMiguel A. L. Marques

A dataset of 175k stable and metastable materials calculated with the PBEsol and SCAN functionals

Jonathan Schmidt, Hai-Chen Wang, Tiago F. T. Cerqueira, Silvana Botti, Miguel A. L. Marques:
Scientific Data (2022)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85125611190&doi=10.1038%2fs41597-022-01177-w&partnerID=40&md5=e5ce97069e46eae41ac219867789c909https://dx.doi.org/10.1038/s41597-022-01177-w
2022
  • article
article2022Pedro BorlidoJonathan SchmidtHai-Chen WangSilvana BottiMiguel A. L. Marques

Computational screening of materials with extreme gap deformation potentials

Pedro Borlido, Jonathan Schmidt, Hai-Chen Wang, Silvana Botti, Miguel A. L. Marques:
npj Computational Materials (2022)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85134476297&doi=10.1038%2fs41524-022-00811-w&partnerID=40&md5=37fe80679917162a9c355f49103f0472https://dx.doi.org/10.1038/s41524-022-00811-w
2022
  • article
article2022Arghya GhoshSubrata JanaTomáš RauchFabien TranMiguel A. L. MarquesSilvana BottiLucian A. ConstantinManish K. NiranjanPrasanjit Samal

Efficient and improved prediction of the band offsets at semiconductor heterojunctions from meta-GGA density functionals: A benchmark study

Arghya Ghosh, Subrata Jana, Tomáš Rauch, Fabien Tran, Miguel A. L. Marques, Silvana Botti, Lucian A. Constantin, Manish K. Niranjan, Prasanjit Samal:
Journal of Chemical Physics (2022)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85139154412&doi=10.1063%2f5.0111693&partnerID=40&md5=e29bf91884ce075e6fd97dce4b3a4ecehttps://dx.doi.org/10.1063/5.0111693
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