Dr. Miguel Marques - Publications

These papers are ordered by article relevance. This list contains only the publications related to the Nano-bio Spectroscopy Group and might not be the complete list of the author.

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 152, 124119 (2020)

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 14,6, 3040 - 3052 (2018)

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 91: 297 (2018)

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 17, 26599 - 26606 (2015)

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

Xavier Andrade, David A. Strubbe, Umberto De Giovannini, Ask Hjorth Larsen, Micael J. T. Oliveira, Joseba Alberdi-Rodriguez, Alejandro Varas, Iris Theophilou, Nicole Helbig, Matthieu Verstraete, Lorenzo Stella, Fernando Nogueira, Alán Aspuru-Guzik, Alberto Castro, Miguel A. L. Marques, Ángel Rubio
Physical Chemistry Chemical Physics 17, 31371-31396 - 31396 (2015)

Generalized Pauli constraints in reduced density matrix functional theory

Iris Theophilou, Nektarios N. Lathiotakis, Miguel A. L. Marques, Nicole Helbig
Journal of Chemical Physics 142, 154108 (2015)

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

L. Fernandez Seivane, H. Barron, S. Botti, M.A.L. Marques, A. Rubio, X. Lopez-Lozano
Journal Of Materials Research 28, 240 - 249 (2013)

Origin of the enhanced catalytic activity of MoS₂ nanowires

X. Lopez-Lozano, S. Botti, M.A.L. Marques, S. Mejia, M. Jose Yacaman, A. Rubio
Physical Review B (submitted), (2012)

Ab-initio angle and energy resolved photoelectron spectroscopy with time-dependent density-functional theory

U. De Giovannini, D. Varsano, M. A. L. Marques, H. Appel, E. K. U. Gross, A. Rubio
Physical Review A 85, 062515 (2012)

Time-dependent density-functional theory in massively parallel computer architectures: the octopus project

X. Andrade, J. Alberdi-Rodriguez,, D. A Strubbe, M.J T Oliveira, F. Nogueira, A. Castro, J. Muguerza, A. Arruabarrena, S.G Louie, A. Aspuru-Guzik, A. Rubio, M.A.L. Marques
Journal Of Physics-Condensed Matter 24, 233202 (2012)

Response functions in TDDFT: concepts and implementation

D. A. Strubbe, L. Lehtovaara, A. Rubio, M. A. L. Marques,, S. G. Louie
Fundamentals of Time Dependent Density Functional Theory, Lecture Notes in Physics, Ed. M.A.L. Marques, N. Maitra, F. Nogueira, E.K.U. Gross, and A. Rubio, Springer Vol. 837, (2012)

Density functional theory beyond the linear regime: Validating an adiabatic local density approximation

N. Helbig,J. I. Fuks, M. Casula, M. J. Verstraete, M. A. L. Marques, I. V. Tokatly,, A. Rubio
Physical Review A 83, 032503 (2011)

Discontinuities of the Chemical Potential in Reduced Density Matrix Functional Theory

Lathiotakis, N.N., Sharma, S., Helbig, N., Dewhurst, J.K., Marques, M.A.L., Eich, F., Baldsiefen, T., Zacarias, A., Gross, E.K.U.
Zeitschrift Fur Physikalische Chemie-International Journal Of Research In P 224, 467 - 480 (2010)

Time dependent density functional theory

A. Rubio, M.A.L. Marques
Physical Chemistry Chemical Physics 11, 4436 (2009)

Towards a gauge invariant method for molecular chiroptical properties in TDDFT

D. Varsano, L.A. Espinosa Leal, X. Andrade, M.A.L. Marques, R. di Felice, A. Rubio
Physical Chemistry Chemical Physics 11, 4481 - 4489 (2009)