Publications (23)
Prediction of the derivative discontinuity in density functional theory from an electrostatic description of the exchange and correlation potential
Xavier Andrade, Alán Aspuru-Guzik
We propose a new approach to approximate the exchange and correlation (XC) functional in density functional theory. The XC potential is considered as an electrostatic potential, ge…
A modified Ehrenfest formalism for efficient large-scale ab initio molecular dynamics
Xavier Andrade, Alberto Castro, David Zueco +4
We present in detail the recently derived ab-initio molecular dynamics (AIMD) formalism [Phys. Rev. Lett. 101 096403 (2008)], which due to its numerical properties, is ideal for si…
Spin non-Collinear Real-Time Time-Dependent Density-Functional Theory and Implementation in the Modern GPU-Accelerated INQ code
Jacopo Simoni, Xavier Andrade, Wuzhang Fang +4
Time-dependent density functional theory (TDDFT) is a theory that describes the time evolution of quantum mechanical many-electron systems under the influence of external time-depe…
Electron dynamics in extended systems within real-time time-dependent density functional theory
Alina Kononov, Cheng-Wei Lee, Tatiane Pereira dos Santos +10
Due to a beneficial balance of computational cost and accuracy, real-time time-dependent density functional theory has emerged as a promising first-principles framework to describe…
Self-interaction effects on charge-transfer collisions
Edwin E. Quashie, Bidhan C. Saha, Xavier Andrade +1
In this article, we investigate the role of the self-interaction error in the simulation of collisions using time-dependent density functional theory (TDDFT) and Ehrenfest dynamics…
Efficient formalism for large scale ab initio molecular dynamics based on time-dependent density functional theory
J. L. Alonso, Xavier Andrade, Pablo Echenique +3
A new "on the fly" method to perform Born-Oppenheimer ab initio molecular dynamics (AIMD) is presented. Inspired by Ehrenfest dynamics in time-dependent density functional theory,…