114 citations · 2.6k across the 115 of their papers we have counts for
5 papers · 1 filter
Fortran 90 implementation of the Hartree-Fock approach within the CNDO/2 and INDO models
Sridhar Sahu, Alok Shukla
Despite the tremendous advances made by the ab initio theory of electronic structure of atoms and molecules, its applications are still not possible for very large systems. Therefo…
Photophysics of charge-transfer excitons in thin films of π-conjugated polymers
Zhendong Wang, Sumit Mazumdar, Alok Shukla
We develop a theory of the electronic structure and photophysics of interacting chains of π- conjugated polymers to understand the differences between solutions and films. While ph…
A Fortran 90 program to solve the Hartree-Fock equations for interacting spin-1/2 Fermions confined in Harmonic potentials
H. K. Pal, A. Shukla
A set of weakly interacting spin-1/2 Fermions, confined by a harmonic oscillator potential, and interacting with each other via a contact potential, is a model system which closely…
Estimation of Domain Size in Nano Ferroelectrics from NMR T1 Measurements
Alok Shukla, Mrignayani Kotecha, Lakshman Pandey
The spin lattice relaxation of I=3/2 quadrupolar spin system due to domain walls in order-disorder ferroelectrics has been studied and a general method is proposed for the measurem…
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…