80 citations · 175 across the 8 of their papers we have counts for
8 papers
Energetics and electronic structure of phenyl-disubstituted polyacetylene: A first-principles study
Priya Sony, Alok Shukla, Claudia Ambrosch-Draxl
Phenyl-disubstituted polyacetylene (PDPA) is an organic semiconductor which has been studied during the last years for its efficient photo-luminescence. In contrast, the molecular…
A general purpose Fortran 90 electronic structure program for conjugated systems using Pariser-Parr-Pople model
Priya Sony, Alok Shukla
Pariser-Parr-Pople (P-P-P) model Hamiltonian has been used extensively over the years to perform calculations of electronic structure and optical properties of -conjugated syste…
Large-scale correlated study of excited state absorptions in naphthalene and anthracene
Priya Sony, Alok Shukla
In this paper, we report theoretical calculations of the photo-induced absorption (PA) spectrum of naphthalene and anthracene, with the aim of understanding those excited states, w…
Ab initio Wannier-function-based correlated calculations of Born effective charges of crystalline LiO and LiCl
Priya Sony, Alok Shukla
In this paper we have used our recently developed ab initio Wannier-function-based methodology to perform extensive Hartree-Fock and correlated calculations on LiO and LiCl t…
A large-scale correlated study of linear optical absorption and low-lying excited states of polyacenes: Pariser-Parr-Pople Hamiltonian
Priay Sony, Alok Shukla
In this paper we present large-scale correlated calculations of linear optical absorption spectrum of oligo-acenes containing up to seven benzene rings. For the calculations we use…
Ab initio real-space Hartree-Fock and correlated approach to optical dielectric constants of crystalline insulators
Priya Sony, Alok Shukla
In this paper we present an approach aimed at calculating the optical dielectric constant of crystalline insulators both at the Hartree-Fock, and correlated levels. Our scheme empl…