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

  • 2015
2015
  • article
article2015Rafael Sarmiento-PérezTiago F. T. CerqueiraSabine KörbelSilvana BottiMiguel A. L. Marques

Erratum: Prediction of Stable Nitride Perovskites (Chem. Mater. (2015) 27:17 (5957-5963) DOI: 10.1021/acs.chemmater.5b02026)

Rafael Sarmiento-Pérez, Tiago F. T. Cerqueira, Sabine Körbel, Silvana Botti, Miguel A. L. Marques:
Chemistry of Materials (2015)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-84947967365&doi=10.1021%2facs.chemmater.5b04125&partnerID=40&md5=4f7742b9a3f2ff77b61f4065aa3ab583https://dx.doi.org/10.1021/acs.chemmater.5b04125
2015
  • article
article2015Iris TheophilouNektarios N. LathiotakisMiguel A. L. MarquesNicole Helbig

Generalized Pauli constraints in reduced density matrix functional theory

Iris Theophilou, Nektarios N. Lathiotakis, Miguel A. L. Marques, Nicole Helbig:
Journal of Chemical Physics (2015)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-84928316242&doi=10.1063%2f1.4918346&partnerID=40&md5=47cd43879aef05b9802bbd014c873083https://dx.doi.org/10.1063/1.4918346
2015
  • article
article2015Tiago F. T. CerqueiraSun LinMaximilian AmslerStefan GoedeckerSilvana BottiMiguel A. L. Marques

Identification of Novel Cu, Ag, and Au Ternary Oxides from Global Structural Prediction

Tiago F. T. Cerqueira, Sun Lin, Maximilian Amsler, Stefan Goedecker, Silvana Botti, Miguel A. L. Marques:
Chemistry of Materials (2015)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-84937230943&doi=10.1021%2facs.chemmater.5b00716&partnerID=40&md5=413bebd05aabf67c8ea17cc717cbe5a6https://dx.doi.org/10.1021/acs.chemmater.5b00716
2015
  • article
article2015Joaquim Jornet-SomozaJoseba Alberdi-RodriguezBruce F. MilneXavier AndradeMiguel A. L. MarquesFernando NogueiraMicael J. T. OliveiraJames J. P. StewartAngel Rubio

Insights into colour-tuning of chlorophyll optical response in green plants

Joaquim Jornet-Somoza, Joseba Alberdi-Rodriguez, Bruce F. Milne, Xavier Andrade, Miguel A. L. Marques, Fernando Nogueira, Micael J. T. Oliveira, James J. P. Stewart, Angel Rubio:
Physical Chemistry Chemical Physics (2015)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-84943623335&doi=10.1039%2fc5cp03392f&partnerID=40&md5=2e05cbb3b5c4e37e931fbd6ece88f083https://dx.doi.org/10.1039/c5cp03392f
2015
  • article
article2015Maximilian AmslerSilvana BottiMiguel A. L. MarquesThomas J. LenoskyStefan Goedecker

Low-density silicon allotropes for photovoltaic applications

Maximilian Amsler, Silvana Botti, Miguel A. L. Marques, Thomas J. Lenosky, Stefan Goedecker:
Physical Review B - Condensed Matter and Materials Physics (2015)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-84937856023&doi=10.1103%2fPhysRevB.92.014101&partnerID=40&md5=b6dce35e80f1c9f24c8e4c7367c72803https://dx.doi.org/10.1103/PhysRevB.92.014101
2015
  • article
article2015Tiago F. T. CerqueiraRafael Sarmiento-PérezMaximilian AmslerF. NogueiraSilvana BottiMiguel A. L. Marques

Materials Design On-the-Fly

Tiago F. T. Cerqueira, Rafael Sarmiento-Pérez, Maximilian Amsler, F. Nogueira, Silvana Botti, Miguel A. L. Marques:
Journal of Chemical Theory and Computation (2015)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-84938927649&doi=10.1021%2facs.jctc.5b00212&partnerID=40&md5=b960c3a74e3717e5b71d5e531e7dbe5dhttps://dx.doi.org/10.1021/acs.jctc.5b00212
2015
  • article
article2015Rafael Sarmiento-PérezTiago F. T. CerqueiraIrais Valencia-JaimeMaximilian AmslerStefan GoedeckerAldo H. RomeroSilvana BottiMiguel A. L. Marques

Novel phases of lithium-aluminum binaries from first-principles structural search

Rafael Sarmiento-Pérez, Tiago F. T. Cerqueira, Irais Valencia-Jaime, Maximilian Amsler, Stefan Goedecker, Aldo H. Romero, Silvana Botti, Miguel A. L. Marques:
Journal of Chemical Physics (2015)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-84923887206&doi=10.1063%2f1.4905141&partnerID=40&md5=e8b9189c5683844f3c76d3e1f6e9dfddhttps://dx.doi.org/10.1063/1.4905141
2015
  • article
article2015Sabine KörbelDavid KammerlanderRafael Sarmiento-PérezClaudio AttaccaliteMiguel A. L. MarquesSilvana Botti

Optical properties of Cu-chalcogenide photovoltaic absorbers from self-consistent GW and the Bethe-Salpeter equation

Sabine Körbel, David Kammerlander, Rafael Sarmiento-Pérez, Claudio Attaccalite, Miguel A. L. Marques, Silvana Botti:
Physical Review B - Condensed Matter and Materials Physics (2015)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-84924045575&doi=10.1103%2fPhysRevB.91.075134&partnerID=40&md5=ffcc24ff739328a40757b71fadef8e2fhttps://dx.doi.org/10.1103/PhysRevB.91.075134
2015
  • article
article2015Rafael Sarmiento-PérezSilvana BottiMiguel A. L. Marques

Optimized Exchange and Correlation Semilocal Functional for the Calculation of Energies of Formation

Rafael Sarmiento-Pérez, Silvana Botti, Miguel A. L. Marques:
Journal of Chemical Theory and Computation (2015)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-84939163225&doi=10.1021%2facs.jctc.5b00529&partnerID=40&md5=e7422b8b51b82c27385ddb5fe2e57c25https://dx.doi.org/10.1021/acs.jctc.5b00529
2015
  • article
article2015Rafael Sarmiento-PérezTiago F. T. CerqueiraSabine KörbelSilvana BottiMiguel A. L. Marques

Prediction of Stable Nitride Perovskites

Rafael Sarmiento-Pérez, Tiago F. T. Cerqueira, Sabine Körbel, Silvana Botti, Miguel A. L. Marques:
Chemistry of Materials (2015)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-84941033078&doi=10.1021%2facs.chemmater.5b02026&partnerID=40&md5=3a25b6ed133f8f2c99fbbbd679cddab5https://dx.doi.org/10.1021/acs.chemmater.5b02026
2015
  • article
article2015Xavier AndradeDavid StrubbeUmberto De GiovanniniAsk Hjorth LarsenMicael J. T. OliveiraJoseba Alberdi-RodriguezAlejandro VarasIris TheophilouNicole HelbigMatthieu J. VerstraeteLorenzo StellaFernando NogueiraAlán Aspuru-GuzikAlberto CastroMiguel A. L. MarquesAngel Rubio

Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems

Xavier Andrade, David Strubbe, Umberto De Giovannini, Ask Hjorth Larsen, Micael J. T. Oliveira, Joseba Alberdi-Rodriguez, Alejandro Varas, Iris Theophilou, Nicole Helbig, Matthieu J. Verstraete, Lorenzo Stella, Fernando Nogueira, Alán Aspuru-Guzik, Alberto Castro, Miguel A. L. Marques, Angel Rubio:
Physical Chemistry Chemical Physics (2015)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-84930218545&doi=10.1039%2fc5cp00351b&partnerID=40&md5=e72317b496b75d037f02d0d2716d318ehttps://dx.doi.org/10.1039/c5cp00351b
2015
  • article
article2015D. HapiukM.A.L. MarquesP. MélinonS. BottiB. MasenelliJ.A. Flores-Livas

Superconductivity in an expanded phase of ZnO: An ab initio study

D. Hapiuk, M.A.L. Marques, P. Mélinon, S. Botti, B. Masenelli, J.A. Flores-Livas:
New Journal of Physics (2015)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-84930682542&doi=10.1088%2f1367-2630%2f17%2f4%2f043034&partnerID=40&md5=b29edc2889039343ee95e241330ca2dfhttps://dx.doi.org/10.1088/1367-2630/17/4/043034
  • 2014
2014
  • article
article2014A. FarhatM.A.L. MarquesS.N. Abdul-Al

Ab initio calculations of the ground and excited states of the YN molecule including spin-orbit effects

A. Farhat, M.A.L. Marques, S.N. Abdul-Al:
Chemical Physics (2014)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-84891601802&doi=10.1016%2fj.chemphys.2013.11.017&partnerID=40&md5=f72c77c44632655ea32482ea69c56551https://dx.doi.org/10.1016/j.chemphys.2013.11.017
2014
  • article
article2014Lianhua HeFang LiuGeoffroy HautierMicael J. T. OliveiraMiguel A. L. MarquesFernando D. VilaJ.J. RehrG.-M. RignaneseAihui Zhou

Accuracy of generalized gradient approximation functionals for density-functional perturbation theory calculations

Lianhua He, Fang Liu, Geoffroy Hautier, Micael J. T. Oliveira, Miguel A. L. Marques, Fernando D. Vila, J.J. Rehr, G.-M. Rignanese, Aihui Zhou:
Physical Review B - Condensed Matter and Materials Physics (2014)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-84894880960&doi=10.1103%2fPhysRevB.89.064305&partnerID=40&md5=77099d3bcd586aa1c4d6b69b9c60b238https://dx.doi.org/10.1103/PhysRevB.89.064305
2014
  • article
article2014Sabine KörbelPaul BoulangerIvan DucheminXavier BlaseMiguel A. L. MarquesSilvana Botti

Benchmark many-body GW and Bethe-Salpeter calculations for small transition metal molecules

Sabine Körbel, Paul Boulanger, Ivan Duchemin, Xavier Blase, Miguel A. L. Marques, Silvana Botti:
Journal of Chemical Theory and Computation (2014)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-84907222745&doi=10.1021%2fct5003658&partnerID=40&md5=eea5a15a535d73e61cabc39be591e46chttps://dx.doi.org/10.1021/ct5003658
2014
  • article
article2014Tiago F.T. CerqueiraMicael J.T. OliveiraMiguel A.L. Marques

Benchmarking the AK13 exchange functional: Ionization potentials and electron affinities

Tiago F.T. Cerqueira, Micael J.T. Oliveira, Miguel A.L. Marques:
Journal of Chemical Theory and Computation (2014)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-84916908883&doi=10.1021%2fct500550s&partnerID=40&md5=23d21bb11029f884b0022f238e318a96https://dx.doi.org/10.1021/ct500550s
2014
  • article
article2014Maximilian AmslerJosé A. Flores-LivasSilvana BottiMiguel A.L. MarquesStefan Goedecker

Comment on "towards direct-gap silicon phases by the inverse band structure design approach"

Maximilian Amsler, José A. Flores-Livas, Silvana Botti, Miguel A.L. Marques, Stefan Goedecker:
Physical Review Letters (2014)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-84901044222&doi=10.1103%2fPhysRevLett.112.199801&partnerID=40&md5=80f26860f41a18d1e6f660bcb392dc54https://dx.doi.org/10.1103/PhysRevLett.112.199801
2014
  • article
article2014J.G. VilhenaE. RäsänenM.A.L. MarquesS. Pittalis

Construction of the B88 exchange-energy functional in two dimensions

J.G. Vilhena, E. Räsänen, M.A.L. Marques, S. Pittalis:
Journal of Chemical Theory and Computation (2014)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-84900525200&doi=10.1021%2fct4010728&partnerID=40&md5=0300a14f023b85376df1fee6add3c1a5https://dx.doi.org/10.1021/ct4010728
2014
  • article
article2014Tiago F.T. CerqueiraSilvana BottiAlfonso San-MiguelMiguel A.L. Marques

Density-functional tight-binding study of the collapse of carbon nanotubes under hydrostatic pressure

Tiago F.T. Cerqueira, Silvana Botti, Alfonso San-Miguel, Miguel A.L. Marques:
Carbon (2014)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-84892784651&doi=10.1016%2fj.carbon.2013.12.036&partnerID=40&md5=4bfc4343fa8528c3bd0b0bfd4d24260bhttps://dx.doi.org/10.1016/j.carbon.2013.12.036
2014
  • article
article2014Huan Doan TranMaximilian AmslerSilvana BottiMiguel A. L. MarquesStefan Goedecker

First-principles predicted low-energy structures of NaSc(BH 4)4

Huan Doan Tran, Maximilian Amsler, Silvana Botti, Miguel A. L. Marques, Stefan Goedecker:
Journal of Chemical Physics (2014)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-84897484346&doi=10.1063%2f1.4869194&partnerID=40&md5=ac537a83e798cc3bb73d65b9366d3588https://dx.doi.org/10.1063/1.4869194
2014
  • article
article2014D. Abbasi-PérezJ.M. MenéndezJ.M. RecioA. Otero-De-La-RozaE. Del CorroM. TaravilloV.G. BaonzaM. Marqués

Modeling graphite under stress: Equations of state, vibrational modes, and interlayer friction

D. Abbasi-Pérez, J.M. Menéndez, J.M. Recio, A. Otero-De-La-Roza, E. Del Corro, M. Taravillo, V.G. Baonza, M. Marqués:
Physical Review B - Condensed Matter and Materials Physics (2014)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-84940250118&doi=10.1103%2fPhysRevB.90.054105&partnerID=40&md5=438b282177bea03969160126875ebad6https://dx.doi.org/10.1103/PhysRevB.90.054105
  • 2013
2013
  • article
article2013Margherita MarsiliSilvana BottiMaurizia PalummoElena DegoliOlivia PulciHans-Christian WeisskerMiguel A. L. MarquesStefano OssiciniRodolfo Del Sole

Ab initio electronic gaps of Ge nanodots: The role of self-energy effects

Margherita Marsili, Silvana Botti, Maurizia Palummo, Elena Degoli, Olivia Pulci, Hans-Christian Weissker, Miguel A. L. Marques, Stefano Ossicini, Rodolfo Del Sole:
Journal of Physical Chemistry C (2013)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-84880174537&doi=10.1021%2fjp3121269&partnerID=40&md5=5d5e2d50c0993cd22ad8707369a958aehttps://dx.doi.org/10.1021/jp3121269
2013
  • article
article2013Lucas Fernandez SeivaneHector BarronSilvana BottiMiguel Alexandre Lopes MarquesAngel RubioXóchitl López-Lozano

Atomic and electronic properties of quasi-one-dimensional MoS2 nanowires

Lucas Fernandez Seivane, Hector Barron, Silvana Botti, Miguel Alexandre Lopes Marques, Angel Rubio, Xóchitl López-Lozano:
Journal of Materials Research (2013)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-84873821797&doi=10.1557%2fjmr.2012.355&partnerID=40&md5=d54626787f332a24f92449cafbc595b5https://dx.doi.org/10.1557/jmr.2012.355
2013
  • article
article2013Fabien BrunevalMiguel A.L. Marques

Benchmarking the starting points of the GW approximation for molecules

Fabien Bruneval, Miguel A.L. Marques:
Journal of Chemical Theory and Computation (2013)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-84872168134&doi=10.1021%2fct300835h&partnerID=40&md5=d3876733b9058b836639806c1ffb94b6https://dx.doi.org/10.1021/ct300835h
2013
  • article
article2013Silvana BottiMaximilian AmslerJosé A. Flores-LivasPaul CeriaStefan GoedeckerMiguel A. L. Marques

Carbon structures and defect planes in diamond at high pressure

Silvana Botti, Maximilian Amsler, José A. Flores-Livas, Paul Ceria, Stefan Goedecker, Miguel A. L. Marques:
Physical Review B - Condensed Matter and Materials Physics (2013)

https://www.scopus.com/inward/record.uri?eid=2-s2.0-84880806520&doi=10.1103%2fPhysRevB.88.014102&partnerID=40&md5=3f256c3777a5bfd8e765edf870b94396https://dx.doi.org/10.1103/PhysRevB.88.014102