5 papers
Extreme-ultraviolet optical response of atomically-thin molybdenum disulfide
G. Fiorentini, N. Di Palo, G. Inzani +18
We report multi-angle reflectivity measurements in the extreme-ultraviolet (XUV) range for mono- and bilayer MoS on a SiN substrate. Using a single-sheet 2D conductivit…
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…
Constraint-aware functional cloning for stable and transferable machine-learned density functional theory
Sara Navarro-RodrÃguez, Alec Wills, Kimberly J. Daas +2
We study a simple but useful test for neural exchange-correlation (XC) functionals: can a neural model reproduce an established XC functional when it is used self-consistently? We…
Foundations of the ionization potential condition for localized electron removal in density functional theory
Guy Ohad, MarÃa Camarasa-Gómez, Jeffrey B. Neaton +3
Optimal tuning of functional parameters in density functional theory approximations, based on enforcing the ionization potential theorem, has emerged as the method of choice for th…
Electronic and Optical Excitations in van der Waals Materials from a Non-Empirical Wannier-Localized Optimally-Tuned Screened Range-Separated Hybrid Functional
MarÃa Camarasa-Gómez, Stephen E. Gant, Guy Ohad +3
Accurate prediction of electronic and optical excitations in van der Waals (vdW) materials is a long-standing challenge for density functional theory. The recently proposed Wannier…