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papers

Publications (13)

physics.chem-ph2015

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 +13

physics.chem-ph2011

Prediction of the derivative discontinuity in density functional theory from an electrostatic description of the exchange and correlation potential

Xavier Andrade, Alán Aspuru-Guzik

cond-mat.mtrl-sci2008

Cluster-surface and cluster-cluster interactions: Ab initio calculations and modeling of van der Waals forces

Silvana Botti, Alberto Castro, Xavier Andrade +2

cond-mat.mtrl-sci2009

A modified Ehrenfest formalism for efficient large-scale ab initio molecular dynamics

Xavier Andrade, Alberto Castro, David Zueco +4

physics.chem-ph2017

Self-interaction effects on charge-transfer collisions

Edwin E. Quashie, Bidhan C. Saha, Xavier Andrade +1

physics.chem-ph2014

A sparse-sampling approach for the fast computation of matrices: application to molecular vibrations

Jacob N. Sanders, Xavier Andrade, Alán Aspuru-Guzik

cond-mat.mtrl-sci2008

Efficient formalism for large scale ab initio molecular dynamics based on time-dependent density functional theory

J. L. Alonso, Xavier Andrade, Pablo Echenique +3

physics.chem-ph2010

Basis set effects on the hyperpolarizability of CHCl_3: Gaussian-type orbitals, numerical basis sets and real-space grids

Fernando Vila, David Strubbe, Yoshinari Takimoto +4

physics.comp-ph2013

Real-space density functional theory on graphical processing units: computational approach and comparison to Gaussian basis set methods

Xavier Andrade, Alán Aspuru-Guzik

physics.comp-ph2012

A survey of the parallel performance and the accuracy of Poisson solvers for electronic structure calculations

Pablo García-Risueño, Joseba Alberdi-Rodriguez, Micael J. T. Oliveira +5

cond-mat.mtrl-sci2007

A time-dependent density functional theory scheme for efficient calculations of dynamic (hyper)polarizabilities

Xavier Andrade, Silvana Botti, Miguel A. L. Marques +1

cond-mat.mtrl-sci2017

Non-linear conductivity of metals from real-time quantum simulations

Xavier Andrade, Sebastien Hamel, Alfredo A. Correa

quant-ph2013

More accurate and efficient bath spectral densities from super-resolution

Thomas Markovich, Samuel M. Blau, John Parkhill +4