195 citations · 856 across the 41 of their papers we have counts for
7 papers · 1 filter
Learning local and semi-local density functionals from exact exchange-correlation potentials and energies
Bikash Kanungo, Jeffrey Hatch, Paul M. Zimmerman +1
Finding accurate exchange-correlation (XC) functionals remains the defining challenge in density functional theory (DFT). Despite 40 years of active development, the desired chemic…
Accelerating inverse Kohn-Sham calculations using reduced density matrices
Bikash Kanungo, Soumi Tribedi, Paul M. Zimmerman +1
The Ryabinkin-Kohut-Staroverov (RKS) and Kanungo-Zimmerman-Gavini (KZG) methods offer two approaches to find exchange-correlation (XC) potentials from ground state densities. The R…
Exponential time propagators for elastodynamics
Paavai Pari, Bikash Kanungo, Vikram Gavini
We propose a computationally efficient and systematically convergent approach for elastodynamics simulations. We recast the second-order dynamical equation of elastodynamics into a…
Quasicrystal bulk and surface energies from density functional theory
Woohyeon Baek, Sambit Das, Shibo Tan +2
Are quasicrystals stable or metastable? Density functional theory (DFT) is often used to evaluate thermodynamic stability, but quasicrystals are long-range aperiodic and their ener…
Examining the Impact of Local Condition Violations on Energy Computations in DFT
Vaibhav Khanna, Bikash Kanungo, Vikram Gavini +2
This work introduces Extent of Violation Indices (EVIs), a novel metric for quantifying how well exchange-correlation functionals adhere to local conditions. Applying EVIs to a div…
MiMiC: A High-Performance Framework for Multiscale Molecular Dynamics Simulations
Andrej Antalík, Andrea Levy, Sonata Kvedaravičiūtė +13
MiMiC is a framework for performing multiscale simulations in which loosely coupled external programs describe individual subsystems at different resolutions and levels of theory.…