3 papers
physics.chem-ph2019
Static polarizability and hyperpolarizability in atoms and molecules through a Cartesian-grid DFT
Tanmay Mandal, Abhisek Ghosal, Amlan K. Roy
Static electric response properties of atoms and molecules are reported within the real-space Cartesian grid implementation of pseudopotential Kohn-Sham (KS) density functional the…
physics.chem-ph2019
Density functional electric response properties of molecules in Cartesian grid
Abhisek Ghosal, Tanmay Mandal, Amlan K. ~Roy
Within the finite-field Kohn-Sham framework, static electric response properties of diatomic molecules are presented. The electronic energy, dipole moment ({\boldmath}), static…
physics.chem-ph2018
Efficient HF exchange evaluation through Fourier convolution in Cartesian grid for orbital-dependent density functionals
Abhisek Ghosal, Tanmay Mandal, Amlan K. Roy
We present a purely numerical approach in Cartesian grid, for efficient computation of Hartree-Fock (HF) exchange contribution in the HF and density functional theory models. This…