Vikram Gavini

Atomistic simulations and machine learning of solute grain boundary segregation in Mg alloys at finite temperatures

How does HF-DFT achieve chemical accuracy for water clusters?

Tucker Tensor Approach for Accelerating Fock Exchange Computations in a Real-Space Finite-Element Discretization of Generalized Kohn–Sham Density Functional Theory

Quasicrystal bulk and surface energies from density functional theory

MiMiC: A High-Performance Framework for Multiscale Molecular Dynamics Simulations

Examining the Impact of Local Condition Violations on Energy Computations in DFT

Tucker tensor approach for accelerating exchange computations in a real-space finite-element discretization of generalized Kohn-Sham density functional theory

Unconventional error cancellation explains the success of Hartree–Fock density functional theory for barrier heights