3 papers
cond-mat.mtrl-sci2026
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…
cond-mat.mtrl-sci2025
Extension of Second-Principles Density Functional Theory into the time domain
Toraya Fernández-Ruiz, Jorge Ãñiguez, 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…
cond-mat.mtrl-sci2024
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…