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
article2019Migle GraužinyteSilvana BottiMiguel A.L. MarquesStefan GoedeckerJosé A. Flores-Livas

Computational acceleration of prospective dopant discovery in cuprous iodide

Migle Graužinyte, Silvana Botti, Miguel A.L. Marques, Stefan Goedecker, José A. Flores-Livas:
Physical Chemistry Chemical Physics (2019)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85072057491&doi=10.1039%2fc9cp02711d&partnerID=40&md5=db05a21af96fb7e2ac58f99676bb6401https://dx.doi.org/10.1039/c9cp02711d
2019
  • article
article2019Hai-Chen WangPaul PistorMiguel A. L. MarquesSilvana Botti

Double perovskites as p-type conducting transparent semiconductors: A high-throughput search

Hai-Chen Wang, Paul Pistor, Miguel A. L. Marques, Silvana Botti:
Journal of Materials Chemistry A (2019)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85067573247&doi=10.1039%2fc9ta01456j&partnerID=40&md5=ceb4c983975cdafa2fb2185973923b52https://dx.doi.org/10.1039/c9ta01456j
2019
  • article
article2019Pedro BorlidoThorsten AullAhmad W. HuranFabien TranMiguel A. L. MarquesSilvana Botti

Large-Scale Benchmark of Exchange-Correlation Functionals for the Determination of Electronic Band Gaps of Solids

Pedro Borlido, Thorsten Aull, Ahmad W. Huran, Fabien Tran, Miguel A. L. Marques, Silvana Botti:
Journal of Chemical Theory and Computation (2019)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85071719297&doi=10.1021%2facs.jctc.9b00322&partnerID=40&md5=13487539512fcc589da75d17c1cf4026https://dx.doi.org/10.1021/acs.jctc.9b00322
2019
  • article
article2019Jonathan SchmidtCarlos L. Benavides-RiverosMiguel A. L. Marques

Machine Learning the Physical Nonlocal Exchange-Correlation Functional of Density-Functional Theory

Jonathan Schmidt, Carlos L. Benavides-Riveros, Miguel A. L. Marques:
Journal of Physical Chemistry Letters (2019)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85073169467&doi=10.1021%2facs.jpclett.9b02422&partnerID=40&md5=7a0264ebd435b66c363973341ec7a727https://dx.doi.org/10.1021/acs.jpclett.9b02422
2019
  • article
article2019Herman DuimHong-Hua FangSampson AdjokatseGert H. Ten BrinkMiguel A. L. MarquesBart J. KooiGraeme R. BlakeSilvana BottiMaria A. Loi

Mechanism of surface passivation of methylammonium lead tribromide single crystals by benzylamine

Herman Duim, Hong-Hua Fang, Sampson Adjokatse, Gert H. Ten Brink, Miguel A. L. Marques, Bart J. Kooi, Graeme R. Blake, Silvana Botti, Maria A. Loi:
Applied Physics Reviews (2019)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85070109561&doi=10.1063%2f1.5088342&partnerID=40&md5=90744bfdfaa4f54b525aaf0ba92edfa4https://dx.doi.org/10.1063/1.5088342
2019
  • article
article2019Mário R.G. MarquesJakob WolffConrad SteigemannMiguel A.L. Marques

Neural network force fields for simple metals and semiconductors: Construction and application to the calculation of phonons and melting temperatures

Mário R.G. Marques, Jakob Wolff, Conrad Steigemann, Miguel A.L. Marques:
Physical Chemistry Chemical Physics (2019)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85063280990&doi=10.1039%2fc8cp05771k&partnerID=40&md5=45a27414626f50825c637cb5c4a4a0cbhttps://dx.doi.org/10.1039/c8cp05771k
2019
  • article
article2019Fabien TranJan DoumontPeter BlahaMiguel A.L. MarquesSilvana BottiAlbert P. Bartók

On the calculation of the bandgap of periodic solids with MGGA functionals using the total energy

Fabien Tran, Jan Doumont, Peter Blaha, Miguel A.L. Marques, Silvana Botti, Albert P. Bartók:
Journal of Chemical Physics (2019)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85074543727&doi=10.1063%2f1.5126393&partnerID=40&md5=7cfb85a3ce8d358c159fd115ad8690eehttps://dx.doi.org/10.1063/1.5126393
2019
  • article
article2019Carlos L. Benavides-RiverosMiguel A. L. Marques

On the time evolution of fermionic occupation numbers

Carlos L. Benavides-Riveros, Miguel A. L. Marques:
Journal of Chemical Physics (2019)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85070076952&doi=10.1063%2f1.5109009&partnerID=40&md5=85b32c5866ba8e6683067b6f40c94481https://dx.doi.org/10.1063/1.5109009
2019
  • article
article2019Fabien TranJan DoumontPeter BlahaMiguel A. L. MarquesSilvana BottiAlbert P. Bartók

Publisher's Note: On the calculation of the bandgap of periodic solids with MGGA functionals using the total energy (Journal of Chemical Physics (2019) 151 (161102) DOI: 10.1063/1.5126393)

Fabien Tran, Jan Doumont, Peter Blaha, Miguel A. L. Marques, Silvana Botti, Albert P. Bartók:
Journal of Chemical Physics (2019)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85076514598&doi=10.1063%2f1.5139526&partnerID=40&md5=f58e0b66fe80040553a2421aabb6975ahttps://dx.doi.org/10.1063/1.5139526
2019
  • article
article2019José A. Flores-LivasR. Sarmiento-PérezSilvana BottiStefan GoedeckerMiguel A.L. Marques

Rare-earth magnetic nitride perovskites

José A. Flores-Livas, R. Sarmiento-Pérez, Silvana Botti, Stefan Goedecker, Miguel A.L. Marques:
JPhys Materials (2019)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85073870922&doi=10.1088%2f2515-7639%2fab083e&partnerID=40&md5=87351811f1bbaeea788fc0d4523e39fahttps://dx.doi.org/10.1088/2515-7639/ab083e
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