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

  • 2019
2019
  • article
article2019Jonathan SchmidtMário R. G. MarquesSilvana BottiMiguel A. L. Marques

Recent advances and applications of machine learning in solid-state materials science

Jonathan Schmidt, Mário R. G. Marques, Silvana Botti, Miguel A. L. Marques:
npj Computational Materials (2019)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85070381269&doi=10.1038%2fs41524-019-0221-0&partnerID=40&md5=592e77870f93c612cefe76e89da691a2https://dx.doi.org/10.1038/s41524-019-0221-0
2019
  • article
article2019Jonathan SchmidtCarlos L. Benavides-RiverosMiguel A. L. Marques

Reduced density matrix functional theory for superconductors

Jonathan Schmidt, Carlos L. Benavides-Riveros, Miguel A. L. Marques:
Physical Review B (2019)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85067179759&doi=10.1103%2fPhysRevB.99.224502&partnerID=40&md5=d6dd122b6813ab21af728c68136113c9https://dx.doi.org/10.1103/PhysRevB.99.224502
2019
  • article
article2019Jonathan SchmidtCarlos L. Benavides-RiverosMiguel A. L. Marques

Representability problem of density functional theory for superconductors

Jonathan Schmidt, Carlos L. Benavides-Riveros, Miguel A. L. Marques:
Physical Review B (2019)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85059899024&doi=10.1103%2fPhysRevB.99.024502&partnerID=40&md5=88d59d2396cc595d2656adef92d167d4https://dx.doi.org/10.1103/PhysRevB.99.024502
2019
  • article
article2019Fabien TranJan DoumontLeila KalantariAhmad W. HuranMiguel A. L. MarquesPeter Blaha

Semilocal exchange-correlation potentials for solid-state calculations: Current status and future directions

Fabien Tran, Jan Doumont, Leila Kalantari, Ahmad W. Huran, Miguel A. L. Marques, Peter Blaha:
Journal of Applied Physics (2019)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85072574383&doi=10.1063%2f1.5118863&partnerID=40&md5=b7d6f8b5cc88983c4c919f8501a13b58https://dx.doi.org/10.1063/1.5118863
2019
  • article
article2019Stefan JaschikMário R. G. MarquesMichael SeifertClaudia RödlSilvana BottiMiguel A. L. Marques

Stable Ordered Phases of Cuprous Iodide with Complexes of Copper Vacancies

Stefan Jaschik, Mário R. G. Marques, Michael Seifert, Claudia Rödl, Silvana Botti, Miguel A. L. Marques:
Chemistry of Materials (2019)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85073229047&doi=10.1021%2facs.chemmater.9b01834&partnerID=40&md5=a20dc4f785e2df4348f562054503bfechttps://dx.doi.org/10.1021/acs.chemmater.9b01834
2019
  • article
article2019Pedro BorlidoAhmad W. HuranMiguel A. L. MarquesSilvana Botti

Structural prediction of stabilized atomically thin tin layers

Pedro Borlido, Ahmad W. Huran, Miguel A. L. Marques, Silvana Botti:
npj 2D Materials and Applications (2019)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85070850504&doi=10.1038%2fs41699-019-0103-9&partnerID=40&md5=42157f612c267935b2586eae5641c927https://dx.doi.org/10.1038/s41699-019-0103-9
  • 2018
2018
  • article
article2018Ahmad W. HuranConrad SteigemannThomas FrauenheimBálint AradiMiguel A. L. Marques

Efficient Automatized Density-Functional Tight-Binding Parametrizations: Application to Group IV Elements

Ahmad W. Huran, Conrad Steigemann, Thomas Frauenheim, Bálint Aradi, Miguel A. L. Marques:
Journal of Chemical Theory and Computation (2018)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85046816440&doi=10.1021%2facs.jctc.7b01269&partnerID=40&md5=c7e4fabf62e50c273cdc1469a4ce6fdahttps://dx.doi.org/10.1021/acs.jctc.7b01269
2018
  • article
article2018Yubo ZhangDaniil A. KitchaevJulia YangTina ChenStephen T. DacekRafael A. Sarmiento-PérezMaguel A. L. MarquesHaowei PengGerbrand CederJohn P. PerdewJianwei Sun

Efficient first-principles prediction of solid stability: Towards chemical accuracy

Yubo Zhang, Daniil A. Kitchaev, Julia Yang, Tina Chen, Stephen T. Dacek, Rafael A. Sarmiento-Pérez, Maguel A. L. Marques, Haowei Peng, Gerbrand Ceder, John P. Perdew, Jianwei Sun:
npj Computational Materials (2018)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85043997147&doi=10.1038%2fs41524-018-0065-z&partnerID=40&md5=94c6aac397bda0274025ac1f8de3cde5https://dx.doi.org/10.1038/s41524-018-0065-z
2018
  • article
article2018Victor BalédentTiago T. F. CerqueiraRafael Sarmiento-PérezAbhay ShuklaChristophe BellinMarino MarsiJean-Paul ItiéMatteo GattiMiguel A. L. MarquesSilvana BottiJean-Pascal Rueff

High-pressure phases of VO2 from the combination of Raman scattering and ab initio structural search

Victor Balédent, Tiago T. F. Cerqueira, Rafael Sarmiento-Pérez, Abhay Shukla, Christophe Bellin, Marino Marsi, Jean-Paul Itié, Matteo Gatti, Miguel A. L. Marques, Silvana Botti, Jean-Pascal Rueff:
Physical Review B (2018)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85041083509&doi=10.1103%2fPhysRevB.97.024107&partnerID=40&md5=1e49fb542d7a14f3fe6d287c17886bb3https://dx.doi.org/10.1103/PhysRevB.97.024107
2018
  • article
article2018Pedro BorlidoMiguel A. L. MarquesSilvana Botti

Local Hybrid Density Functional for Interfaces

Pedro Borlido, Miguel A. L. Marques, Silvana Botti:
Journal of Chemical Theory and Computation (2018)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85039056362&doi=10.1021%2facs.jctc.7b00853&partnerID=40&md5=c414a05db4f5fb0341d5301927792d6dhttps://dx.doi.org/10.1021/acs.jctc.7b00853
2018
  • article
article2018Jingming ShiWenwen CuiSilvana BottiMiguel A.L. Marques

Nitrogen-hydrogen-oxygen ternary phase diagram: New phases at high pressure from structural prediction

Jingming Shi, Wenwen Cui, Silvana Botti, Miguel A.L. Marques:
Physical Review Materials (2018)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85044717771&doi=10.1103%2fPhysRevMaterials.2.023604&partnerID=40&md5=c19efed279291b67c4b6f78509321d1fhttps://dx.doi.org/10.1103/PhysRevMaterials.2.023604
2018
  • article
article2018Jonathan SchmidtLiming ChenSilvana BottiMiguel A. L. Marques

Predicting the stability of ternary intermetallics with density functional theory and machine learning

Jonathan Schmidt, Liming Chen, Silvana Botti, Miguel A. L. Marques:
Journal of Chemical Physics (2018)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85045902083&doi=10.1063%2f1.5020223&partnerID=40&md5=9af2aad83bdbd03c646d71137fed0377https://dx.doi.org/10.1063/1.5020223
2018
  • article
article2018Adrián Gómez PueyoMiguel A. L. MarquesAngel RubioAlberto Castro

Propagators for the Time-Dependent Kohn-Sham Equations: Multistep, Runge-Kutta, Exponential Runge-Kutta, and Commutator Free Magnus Methods

Adrián Gómez Pueyo, Miguel A. L. Marques, Angel Rubio, Alberto Castro:
Journal of Chemical Theory and Computation (2018)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85046261586&doi=10.1021%2facs.jctc.8b00197&partnerID=40&md5=69b0a82706c063a7aa006a48ec9ee0cdhttps://dx.doi.org/10.1021/acs.jctc.8b00197
2018
  • article
article2018Susi LehtolaConrad SteigemannMicael J.T. OliveiraMiguel A.L. Marques

Recent developments in LIBXC — A comprehensive library of functionals for density functional theory

Susi Lehtola, Conrad Steigemann, Micael J.T. Oliveira, Miguel A.L. Marques:
SoftwareX (2018)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85034578113&doi=10.1016%2fj.softx.2017.11.002&partnerID=40&md5=36726fba249629280efe5be25afdcdd1https://dx.doi.org/10.1016/j.softx.2017.11.002
2018
  • article
article2018Sabine KörbelPaul BoulangerXavier BlaseMiguel A. L. MarquesSilvana Botti

Size-dependent optical absorption of Cu2ZnSn(Se,S)4 quantum dot sensitizers from ab initio many-body methods

Sabine Körbel, Paul Boulanger, Xavier Blase, Miguel A. L. Marques, Silvana Botti:
European Physical Journal B (2018)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85057251123&doi=10.1140%2fepjb%2fe2018-90206-6&partnerID=40&md5=4d839a7ec5af586d31e4c3ed29d30593https://dx.doi.org/10.1140/epjb/e2018-90206-6
2018
  • article
article2018Miguel A. L. MarquesFernando NogueiraAngel RubioCarsten A. Ullrich

Special issue in honor of Eberhard K.U. Gross for his 65th birthday

Miguel A. L. Marques, Fernando Nogueira, Angel Rubio, Carsten A. Ullrich:
European Physical Journal B (2018)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85057232579&doi=10.1140%2fepjb%2fe2018-90506-9&partnerID=40&md5=6a05c90fed21b29fc1f86608be7d354fhttps://dx.doi.org/10.1140/epjb/e2018-90506-9
2018
  • article
article2018Sabine KörbelMiguel A.L. MarquesSilvana Botti

Stable hybrid organic-inorganic halide perovskites for photovoltaics from: Ab initio high-throughput calculations

Sabine Körbel, Miguel A.L. Marques, Silvana Botti:
Journal of Materials Chemistry A (2018)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85045538284&doi=10.1039%2fc7ta08992a&partnerID=40&md5=dc4905e2243cc035528135270254727fhttps://dx.doi.org/10.1039/c7ta08992a
2018
  • article
article2018Carlos L. Benavides-RiverosMiguel A. L. Marques

Static correlated functionals for reduced density matrix functional theory

Carlos L. Benavides-Riveros, Miguel A. L. Marques:
European Physical Journal B (2018)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85049354449&doi=10.1140%2fepjb%2fe2018-90167-8&partnerID=40&md5=209ae2aa1efb1c3d1f2de354286136f2https://dx.doi.org/10.1140/epjb/e2018-90167-8
2018
  • article
article2018Pedro BorlidoClaudia RödlMiguel A L MarquesSilvana Botti

The ground state of two-dimensional silicon

Pedro Borlido, Claudia Rödl, Miguel A L Marques, Silvana Botti:
2D Materials (2018)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85049963664&doi=10.1088%2f2053-1583%2faab9ea&partnerID=40&md5=1313b4c5ceb8116f8278fcae169d7561https://dx.doi.org/10.1088/2053-1583/aab9ea
  • 2017
2017
  • article
article2017José A. Flores-LivasAntonio SannaMigle GraužinyteArkadiy DavydovStefan GoedeckerMiguel A. L. Marques

Emergence of superconductivity in doped H2O ice at high pressure

José A. Flores-Livas, Antonio Sanna, Migle Graužinyte, Arkadiy Davydov, Stefan Goedecker, Miguel A. L. Marques:
Scientific Reports (2017)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85026481848&doi=10.1038%2fs41598-017-07145-4&partnerID=40&md5=9f97a8df17c96cd268f59076e55f68f6https://dx.doi.org/10.1038/s41598-017-07145-4
2017
  • article
article2017Abraao C. Torres-DiasTiago F.T. CerqueiraWenwen CuiMiguel A.L. MarquesSilvana BottiDenis MachonMarkus A. HartmannYiwei SunDavid J. DunstanAlfonso San-Miguel

From mesoscale to nanoscale mechanics in single-wall carbon nanotubes

Abraao C. Torres-Dias, Tiago F.T. Cerqueira, Wenwen Cui, Miguel A.L. Marques, Silvana Botti, Denis Machon, Markus A. Hartmann, Yiwei Sun, David J. Dunstan, Alfonso San-Miguel:
Carbon (2017)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85024927601&doi=10.1016%2fj.carbon.2017.07.036&partnerID=40&md5=b073a785563edab29cb6232977f7cee2https://dx.doi.org/10.1016/j.carbon.2017.07.036
2017
  • article
article2017Jingming ShiTiago F. T. CerqueiraWenwen CuiFernando NogueiraSilvana BottiMiguel A. L. Marques

High-throughput search of ternary chalcogenides for p-type transparent electrodes

Jingming Shi, Tiago F. T. Cerqueira, Wenwen Cui, Fernando Nogueira, Silvana Botti, Miguel A. L. Marques:
Scientific Reports (2017)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85014930905&doi=10.1038%2fsrep43179&partnerID=40&md5=a317d3a6cb702df8cd6f2697422da607https://dx.doi.org/10.1038/srep43179
2017
  • article
article2017David KammerlanderAlberto CastroMiguel A. L. Marques

Optimization of the ionization time of an atom with tailored laser pulses: a theoretical study

David Kammerlander, Alberto Castro, Miguel A. L. Marques:
European Physical Journal B (2017)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85019257085&doi=10.1140%2fepjb%2fe2017-70741-4&partnerID=40&md5=accb41b2185d84a258a0a9c7c6d25e89https://dx.doi.org/10.1140/epjb/e2017-70741-4
2017
  • article
article2017Jonathan SchmidtJingming ShiPedro BorlidoLiming ChenSilvana BottiMiguel A. L. Marques

Predicting the Thermodynamic Stability of Solids Combining Density Functional Theory and Machine Learning

Jonathan Schmidt, Jingming Shi, Pedro Borlido, Liming Chen, Silvana Botti, Miguel A. L. Marques:
Chemistry of Materials (2017)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85021448711&doi=10.1021%2facs.chemmater.7b00156&partnerID=40&md5=8a98ea3cd14214517be91a0cf349e5a2https://dx.doi.org/10.1021/acs.chemmater.7b00156
2017
  • article
article2017R.S. AlencarWenwen CuiA.C. Torres-DiasTiago F.T. CerqueiraSilvana BottiMiguel A.L. MarquesO.P. FerreiraCh LaurentA. WeibelD. MachonD.J. DunstanA.G. Souza FilhoA. San-Miguel

Pressure-induced radial collapse in few-wall carbon nanotubes: A combined theoretical and experimental study

R.S. Alencar, Wenwen Cui, A.C. Torres-Dias, Tiago F.T. Cerqueira, Silvana Botti, Miguel A.L. Marques, O.P. Ferreira, Ch Laurent, A. Weibel, D. Machon, D.J. Dunstan, A.G. Souza Filho, A. San-Miguel:
Carbon (2017)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85030160569&doi=10.1016%2fj.carbon.2017.09.044&partnerID=40&md5=7b0f2913eb7f54be6e23356e37e9611ehttps://dx.doi.org/10.1016/j.carbon.2017.09.044