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

  • 2021
2021
  • article
article2021Colin BousigeAude StolzSilvio D. Silva-SantosJingming ShiWenwen CuiChunyang NieMiguel A.L. MarquesEmmanuel FlahautMarc MonthiouxAlfonso San-Miguel

Superior carbon nanotube stability by molecular filling:a single-chirality study at extreme pressures

Colin Bousige, Aude Stolz, Silvio D. Silva-Santos, Jingming Shi, Wenwen Cui, Chunyang Nie, Miguel A.L. Marques, Emmanuel Flahaut, Marc Monthioux, Alfonso San-Miguel:
Carbon (2021)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85111743108&doi=10.1016%2fj.carbon.2021.07.068&partnerID=40&md5=f790f2d95ab240740b96135043b8b33dhttps://dx.doi.org/10.1016/j.carbon.2021.07.068
2021
  • article
article2021Ahmad W. HuranHai-Chen WangMiguel A.L. Marques

Two-dimensional binary metal-oxide quasicrystal approximants

Ahmad W. Huran, Hai-Chen Wang, Miguel A.L. Marques:
2D Materials (2021)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85111223673&doi=10.1088%2f2053-1583%2fac0c03&partnerID=40&md5=7126b7c61063caea36d3d006f40a3a9chttps://dx.doi.org/10.1088/2053-1583/ac0c03
  • 2020
2020
  • article
article2020Tomáš RauchMiguel A. L. MarquesSilvana Botti

Accurate electronic band gaps of two-dimensional materials from the local modified Becke-Johnson potential

Tomáš Rauch, Miguel A. L. Marques, Silvana Botti:
Physical Review B (2020)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85094669498&doi=10.1103%2fPhysRevB.101.245163&partnerID=40&md5=37e8679dbd7b53d7ddf031199047be10https://dx.doi.org/10.1103/PhysRevB.101.245163
2020
  • article
article2020Paul PistorMichaela MeynsMaxim GucHai-Chen WangMiguel A.L. MarquesXavier AlcobéAndreu CabotVictor Izquierdo-Roca

Advanced Raman spectroscopy of Cs2AgBiBr6 double perovskites and identification of Cs3Bi2Br9 secondary phases

Paul Pistor, Michaela Meyns, Maxim Guc, Hai-Chen Wang, Miguel A.L. Marques, Xavier Alcobé, Andreu Cabot, Victor Izquierdo-Roca:
Scripta Materialia (2020)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85082769504&doi=10.1016%2fj.scriptamat.2020.03.040&partnerID=40&md5=91a0e2248c229d52e3c40edd51279a40https://dx.doi.org/10.1016/j.scriptamat.2020.03.040
2020
  • article
article2020Tomáš RauchMiguel A. L. MarquesSilvana Botti

Erratum: Accurate electronic band gaps of two-dimensional materials from the local modified Becke-Johnson potential (Physical Review B (2020) 101 (245163) DOI: 10.1103/PhysRevB.101.245163)

Tomáš Rauch, Miguel A. L. Marques, Silvana Botti:
Physical Review B (2020)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85096093425&doi=10.1103%2fPhysRevB.102.119902&partnerID=40&md5=367b87103e3f9d9d9a5caca6b9bed8ebhttps://dx.doi.org/10.1103/PhysRevB.102.119902
2020
  • article
article2020Pedro BorlidoJonathan SchmidtAhmad W. HuranFabien TranMiguel A. L. MarquesSilvana Botti

Exchange-correlation functionals for band gaps of solids: benchmark, reparametrization and machine learning

Pedro Borlido, Jonathan Schmidt, Ahmad W. Huran, Fabien Tran, Miguel A. L. Marques, Silvana Botti:
npj Computational Materials (2020)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85087792880&doi=10.1038%2fs41524-020-00360-0&partnerID=40&md5=7e96c59d69340799a7b8e81b4b170197https://dx.doi.org/10.1038/s41524-020-00360-0
2020
  • article
article2020Robert SchlesierCarlos L. Benavides-RiverosMiguel A. L. Marques

Homogeneous electron gas in arbitrary dimensions

Robert Schlesier, Carlos L. Benavides-Riveros, Miguel A. L. Marques:
Physical Review B (2020)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85090111709&doi=10.1103%2fPhysRevB.102.035123&partnerID=40&md5=ea98ac5f8cd1457b49e8169da472af23https://dx.doi.org/10.1103/PhysRevB.102.035123
2020
  • article
article2020Tomáš RauchMiguel A. L. MarquesSilvana Botti

Local Modified Becke-Johnson Exchange-Correlation Potential for Interfaces, Surfaces, and Two-Dimensional Materials

Tomáš Rauch, Miguel A. L. Marques, Silvana Botti:
Journal of Chemical Theory and Computation (2020)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85083545073&doi=10.1021%2facs.jctc.9b01147&partnerID=40&md5=3662fcbae8bfd0a0b0bcb624b0d744dahttps://dx.doi.org/10.1021/acs.jctc.9b01147
2020
  • article
article2020Pedro BorlidoAhmad W. HuranMiguel A. L. MarquesSilvana Botti

Novel two-dimensional silicon-carbon binaries by crystal structure prediction

Pedro Borlido, Ahmad W. Huran, Miguel A. L. Marques, Silvana Botti:
Physical Chemistry Chemical Physics (2020)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85084167748&doi=10.1039%2fc9cp06942a&partnerID=40&md5=499bdb5008154a26ca10ed7846eafa20https://dx.doi.org/10.1039/c9cp06942a
2020
  • article
article2020Nicolas Tancogne-DejeanMicael J. T. OliveiraXavier AndradeHeiko AppelCarlos H. BorcaGuillaume Le BretonFlorian BuchholzAlberto CastroStefano CorniAlfredo A. CorreaUmberto De GiovanniniAlain DelgadoFlorian G. EichJohannes FlickGabriel GilAdrián GomezNicole HelbigHannes HübenerRené JestädtJoaquim Jornet-SomozaAsk H. LarsenIrina V. LebedevaMartin LüdersMiguel A. L. MarquesSebastian T. OhlmannSilvio PipoloMarkus RamppCarlo A. RozziDavid A. StrubbeShunsuke A. SatoChristian SchäferIris TheophilouAlicia WeldenAngel Rubio

Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems

Nicolas Tancogne-Dejean, Micael J. T. Oliveira, Xavier Andrade, Heiko Appel, Carlos H. Borca, Guillaume Le Breton, Florian Buchholz, Alberto Castro, Stefano Corni, Alfredo A. Correa, Umberto De Giovannini, Alain Delgado, Florian G. Eich, Johannes Flick, Gabriel Gil, Adrián Gomez, Nicole Helbig, Hannes Hübener, René Jestädt, Joaquim Jornet-Somoza, Ask H. Larsen, Irina V. Lebedeva, Martin Lüders, Miguel A. L. Marques, Sebastian T. Ohlmann, Silvio Pipolo, Markus Rampp, Carlo A. Rozzi, David A. Strubbe, Shunsuke A. Sato, Christian Schäfer, Iris Theophilou, Alicia Welden, Angel Rubio:
Journal of Chemical Physics (2020)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85082869806&doi=10.1063%2f1.5142502&partnerID=40&md5=f1339313e0b1ad68e208f6496a511d3fhttps://dx.doi.org/10.1063/1.5142502
2020
  • article
article2020Carlos L. Benavides-RiverosJakob WolffMiguel A. L. MarquesChristian Schilling

Reduced Density Matrix Functional Theory for Bosons

Carlos L. Benavides-Riveros, Jakob Wolff, Miguel A. L. Marques, Christian Schilling:
Physical Review Letters (2020)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85084747399&doi=10.1103%2fPhysRevLett.124.180603&partnerID=40&md5=c54bb061a3d300fa66e4072d910fd4b0https://dx.doi.org/10.1103/PhysRevLett.124.180603
2020
  • article
article2020Xavier GonzeBernard AmadonGabriel AntoniusFrédéric ArnardiLucas BaguetJean-Michel BeukenJordan BiederFrançois BottinJohann BouchetEric BousquetNils BrouwerFabien BrunevalGuillaume BruninThéo CavignacJean-Baptiste CharraudWei ChenMichel CôtéStefaan CottenierJules DenierGrégory GenestePhilippe GhosezMatteo GiantomassiYannick GilletOlivier GingrasDonald R. HamannGeoffroy HautierXu HeNicole HelbigNatalie HolzwarthYongchao JiaFrançois JolletWilliam Lafargue-Dit-HauretKurt LejaeghereMiguel A.L. MarquesAlexandre MartinCyril MartinsHenrique P.C. MirandaFrancesco NaccaratoKristin PerssonGuido PetrettoValentin PlanesYann PouillonSergei ProkhorenkoFabio RicciGian-Marco RignaneseAldo H. RomeroMichael Marcus SchmittMarc TorrentMichiel J. SettenBenoit Van TroeyeMatthieu J. VerstraeteGilles ZérahJosef W. Zwanziger

The ABINITproject: Impact, environment and recent developments

Xavier Gonze, Bernard Amadon, Gabriel Antonius, Frédéric Arnardi, Lucas Baguet, Jean-Michel Beuken, Jordan Bieder, François Bottin, Johann Bouchet, Eric Bousquet, Nils Brouwer, Fabien Bruneval, Guillaume Brunin, Théo Cavignac, Jean-Baptiste Charraud, Wei Chen, Michel Côté, Stefaan Cottenier, Jules Denier, Grégory Geneste, Philippe Ghosez, Matteo Giantomassi, Yannick Gillet, Olivier Gingras, Donald R. Hamann, Geoffroy Hautier, Xu He, Nicole Helbig, Natalie Holzwarth, Yongchao Jia, François Jollet, William Lafargue-Dit-Hauret, Kurt Lejaeghere, Miguel A.L. Marques, Alexandre Martin, Cyril Martins, Henrique P.C. Miranda, Francesco Naccarato, Kristin Persson, Guido Petretto, Valentin Planes, Yann Pouillon, Sergei Prokhorenko, Fabio Ricci, Gian-Marco Rignanese, Aldo H. Romero, Michael Marcus Schmitt, Marc Torrent, Michiel J. Setten, Benoit Van Troeye, Matthieu J. Verstraete, Gilles Zérah, Josef W. Zwanziger:
Computer Physics Communications (2020)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85075878206&doi=10.1016%2fj.cpc.2019.107042&partnerID=40&md5=900e9c7f126e7b0ea0ddc1137686e9aahttps://dx.doi.org/10.1016/j.cpc.2019.107042
2020
  • article
article2020Micael J. T. OliveiraNick PapiorYann PouillonVolker BlumEmilio ArtachoDamien CalisteFabiano CorsettiStefano De GironcoliAlin M. ElenaAlberto GarcíaVíctor M. García-SuárezLuigi GenoveseWilliam P. HuhnGeorg HuhsSebastian KokottEmine KüçükbenliAsk H. LarsenAlfio LazzaroIrina V. LebedevaYingzhou LiDavid López-DuránPablo López-TarifaMartin LüdersMiguel A. L. MarquesJan MinarStephan MohrArash A. MostofiAlan O'CaisMike C. PayneThomas RuhDaniel G. A. SmithJosé M. SolerDavid A. StrubbeNicolas Tancogne-DejeanDominic TildesleyMarc TorrentVictor Wen-Zhe Yu

The CECAM electronic structure library and the modular software development paradigm

Micael J. T. Oliveira, Nick Papior, Yann Pouillon, Volker Blum, Emilio Artacho, Damien Caliste, Fabiano Corsetti, Stefano De Gironcoli, Alin M. Elena, Alberto García, Víctor M. García-Suárez, Luigi Genovese, William P. Huhn, Georg Huhs, Sebastian Kokott, Emine Küçükbenli, Ask H. Larsen, Alfio Lazzaro, Irina V. Lebedeva, Yingzhou Li, David López-Durán, Pablo López-Tarifa, Martin Lüders, Miguel A. L. Marques, Jan Minar, Stephan Mohr, Arash A. Mostofi, Alan O'Cais, Mike C. Payne, Thomas Ruh, Daniel G. A. Smith, José M. Soler, David A. Strubbe, Nicolas Tancogne-Dejean, Dominic Tildesley, Marc Torrent, Victor Wen-Zhe Yu:
Journal of Chemical Physics (2020)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85088157982&doi=10.1063%2f5.0012901&partnerID=40&md5=4e3ff261621f3a0acd67794ba37c98b7https://dx.doi.org/10.1063/5.0012901
2020
  • article
article2020Ahmad W. HuranMiguel A. L. Marques

Tight-Binding Parameterizations of Ti and Ba Oxides and Their Application for the Prediction of 2D Phases

Ahmad W. Huran, Miguel A. L. Marques:
Physica Status Solidi (B) Basic Research (2020)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85077360663&doi=10.1002%2fpssb.201900634&partnerID=40&md5=995777de10048b53c762ae4894825633https://dx.doi.org/10.1002/pssb.201900634
2020
  • article
article2020Pedro BorlidoJan DoumontFabien TranMiguel A. L. MarquesSilvana Botti

Validation of Pseudopotential Calculations for the Electronic Band Gap of Solids

Pedro Borlido, Jan Doumont, Fabien Tran, Miguel A. L. Marques, Silvana Botti:
Journal of Chemical Theory and Computation (2020)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85086354998&doi=10.1021%2facs.jctc.0c00214&partnerID=40&md5=ce90a20982dd4feb6d9649becc5c0d14https://dx.doi.org/10.1021/acs.jctc.0c00214
  • 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