114 citations · 181 across the 9 of their papers we have counts for
10 papers
Momentum conservation for ab initio calculations with pseudopotentials via a phase space electronic structure formulation
Guy Ohad, Nadine C. Bradbury, Joseph E. Subotnik
We demonstrate how to build a robust phase space electronic Hamiltonian that depends on nuclear position and nuc…
Square Net TaSiAs Nanowires with Topological Surface Conduction and Linear Magnetoresistance
Anand Roy, Ofek Goldreich, Guy Ohad +7
Square-net topological materials exhibit various interesting properties arising from the interplay of their structural diversity, topologically protected bands and different possib…
Automated Workflow for Non-Empirical Wannier-Localized Optimal Tuning of Range-Separated Hybrid Functionals
Stephen E. Gant, Francesco Ricci, Guy Ohad +3
We introduce an automated workflow for generating non-empirical Wannier-localized optimally-tuned screened range-separated hybrid (WOT-SRSH) functionals. WOT-SRSH functionals have…
Foundations of the ionization potential condition for localized electron removal in density functional theory
Guy Ohad, María 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…
Resolving Contradictory Estimates of Band Gaps of Bulk PdSe: A Wannier-Localized Optimally-Tuned Screened Range-Separated Hybrid Density Functional Theory Study
Fred Florio, María Camarasa-Gómez, Guy Ohad +3
Palladium diselenide (PdSe) -- a layered van der Waals material -- is attracting significant attention for optoelectronics due to the wide tunability of its band gap from the i…
Electronic and Optical Excitations in van der Waals Materials from a Non-Empirical Wannier-Localized Optimally-Tuned Screened Range-Separated Hybrid Functional
María 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…
Non-empirical prediction of the length-dependent ionization potential in molecular chains
Guy Ohad, Michal Hartstein, Tim Gould +2
The ionization potential of molecular chains is well-known to be a tunable nano-scale property that exhibits clear quantum confinement effects. State-of-the-art methods can accurat…
Optical absorption spectra of metal oxides from time-dependent density functional theory and many-body perturbation theory based on optimally-tuned hybrid functionals
Guy Ohad, Stephen E. Gant, Dahvyd Wing +6
Using both time-dependent density functional theory (TDDFT) and the ``single-shot" plus Bethe-Salpeter equation (-BSE) approach, we compute optical band gaps and optical a…
An Optimally-Tuned Starting Point for Single-Shot Calculations of Solids
Stephen E. Gant, Jonah B. Haber, Marina R. Filip +5
The dependence of ab initio many-body perturbation theory within the approximation on the eigensystem used in calculating quasiparticle corrections limits this method's predic…
Band gaps of crystalline solids from Wannier-localization based optimal tuning of a screened range-separated hybrid functional
Dahvyd Wing, Guy Ohad, Jonah B. Haber +4
Accurate prediction of fundamental band gaps of crystalline solid state systems entirely within density functional theory is a long standing challenge. Here, we present a simple an…