385 citations · 1.7k across the 30 of their papers we have counts for
30 papers
Equivalence of charged and neutral density functional formulations for correcting the many-body self-interaction of polarons
Stefano Falletta, Jennifer Coulter, Joel B. Varley +4
The electron self-interaction problem in density functional theory affects the accurate modeling of polarons, particularly their localization and formation energy. Charged and neut…
Spectral-partitioned Kohn-Sham density functional theory
Babak Sadigh, Daniel Aberg, John Pask
We introduce a general, variational scheme applied to Kohn-Sham density functional theory that allows for partitioning of the ground-state density matrix into distinct spectral dom…
Score-based denoising for atomic structure identification
Tim Hsu, Babak Sadigh, Nicolas Bertin +4
We propose an effective method for removing thermal vibrations that complicate the task of analyzing complex dynamics in atomistic simulation of condensed matter. Our method iterat…
Ab initio calculations for void swelling bias in and -plutonium
Babak Sadigh, Per Söderlind, Nir Goldman +1
Void swelling can develop in materials under persistent irradiation when non-equilibrium vacancy and self-interstitial populations migrate under sufficiently asymmetric interaction…
Properties of carbon up to 10 million kelvin from Kohn-Sham density functional theory molecular dynamics
Mandy Bethkenhagen, Abhiraj Sharma, Phanish Suryanarayana +3
Accurately modeling dense plasmas over wide ranging conditions of pressure and temperature is a grand challenge critically important to our understanding of stellar and planetary p…
Semi-Automated Creation of Density Functional Tight Binding Models Through Leveraging Chebyshev Polynomial-based Force Fields
Nir Goldman, Kyoung Eun Kweon, Babak Sadigh +8
Density Functional Tight Binding (DFTB) is an attractive method for accelerated quantum simulations of condensed matter due to its enhanced computational efficiency over standard D…