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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

Benchmarking the starting points of the GW approximation for molecules

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

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)

Comment on "topological insulators in ternary compounds with a honeycomb lattice"

M.G. Vergniory, M.A.L. Marques, S. Botti, M. Amsler, S. Goedecker, E.V. Chulkov, A. Ernst, A.H. Romero:
Physical Review Letters (2013)

Conducting boron sheets formed by the reconstruction of the α-boron (111) surface

Maximilian Amsler, Silvana Botti, Miguel A. L. Marques, Stefan Goedecker:
Physical Review Letters (2013)

Electronic structure with spin orbit calculations of the low-lying electronic states of the molecule YS

A. Farhat, M. Korek, S.N. Abdul-Al, M.A.L. Marques:
Chemical Physics (2013)

Full color modulation of firefly luciferase through engineering with unified stark effect

Duanjun Cai, Miguel A. L. Marques, Fernando Nogueira:
Journal of Physical Chemistry B (2013)

Low-energy polymeric phases of alanates

Tran Doan Huan, Maximilian Amsler, Miguel A. L. Marques, Silvana Botti, Alexander Willand, Stefan Goedecker:
Physical Review Letters (2013)

Prediction of a novel monoclinic carbon allotrope

Maximilian Amsler, José A. Flores-Livas, Miguel A.L. Marques, Silvana Botti, Stefan Goedecker:
European Physical Journal B (2013)

Probing time-dependent molecular dipoles on the attosecond time scale

Ch. Neidel, J. Klei, C.-H. Yang, A. Rouzée, M.J.J. Vrakking, K. Klünder, M. Miranda, C.L. Arnold, T. Fordell, A. L'Huillier, M. Gisselbrecht, P. Johnsson, M.P. Dinh, E. Suraud, P.-G. Reinhard, V. Despré, M.A.L. Marques, F. Lépine:
Physical Review Letters (2013)

Sodium-gold binaries: Novel structures for ionic compounds from an ab initio structural search

Rafael Sarmiento-Pérez, Tiago F. T. Cerqueira, Irais Valencia-Jaime, Maximilian Amsler, Stefan Goedecker, Silvana Botti, Miguel A. L. Marques, Aldo H. Romero:
New Journal of Physics (2013)

Strong renormalization of the electronic band gap due to lattice polarization in the gw formalism

Silvana Botti, Miguel A. L. Marques:
Physical Review Letters (2013)

The crystal structure of p-type transparent conductive oxide CuBO 2

Tiago F.T. Cerqueira, Rafael Sarmiento-Pérez, Fabio Trani, Maximilian Amsler, Stefan Goedecker, Miguel A.L. Marques, Silvana Botti:
MRS Communications (2013)