12k citations · 23.9k across the 5 of their papers we have counts for
5 papers
Efficient prediction of highly anisotropic excitonic properties in the layered antiferromagnet CrSBr via time-dependent density functional theory
Ashwin Ramasubramaniam, Daniel Hernangómez-Pérez, Javier Junquera +1
CrSBr, a layered anisotropic van der Waals antiferromagnet, has recently emerged as a versatile platform where strong coupling between optical excitations and magnetic order enable…
Extension of Second-Principles Density Functional Theory into the time domain
Toraya Fernández-Ruiz, Jorge Íñiguez, Javier Junquera +1
We present an extension of the second-principles density functional theory (SPDFT) method to perform time-dependent simulations. Our approach, which calculates the evolution of the…
Accurate and efficient localized basis sets for two-dimensional materials
Daniel Bennett, Michele Pizzochero, Javier Junquera +1
First-principles density functional theory (DFT) codes which employ a localized basis offer advantages over those which use plane-wave bases, such as better scaling with system siz…
The SIESTA method for ab initio order-N materials simulation
Jose M. Soler, Emilio Artacho, Julian D. Gale +4
We have developed and implemented a self-consistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical LCAO basis set, which includ…
Efficient index handling of multidimensional periodic boundary conditions
Jose M. Soler
An efficient method is described to handle mesh indexes in multidimensional problems like numerical integration of partial differential equations, lattice model simulations, and de…