46 citations · 109 across the 17 of their papers we have counts for
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Excitation energies through Becke's exciton model within a Cartesian-grid KS DFT
Abhisek Ghosal, Tarun Gupta, Kishalay Mahato +1
Photon-induced electronic excitations are ubiquitously observed in organic chromophore. In this context, we present a simple, alternative time-independent DFT procedure, for comput…
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…
Critical parameters and spherical confinement of H atom in screened Coulomb potential
Amlan K. Roy
Critical parameters in three screened potentials, namely, Hulthén, Yukawa and exponential cosine screened Coulomb potential are reported. Accurate estimates of these parameters are…
A new density functional method for electronic structure calculation of atoms and molecules
Amlan K. Roy
This chapter concerns with the recent development of a new DFT methodology for accurate, reliable prediction of many-electron systems. Background, need for such a scheme, major dif…
DFT calculations of atoms and molecules in Cartesian grids
Abhisek Ghosal, Amlan K. Roy
Density functional theory (DFT) has emerged as one of the most versatile and lucrative approaches in electronic structure calculations of many-electron systems in past four decades…
A density functional method for general excited states in atoms
Amlan K. Roy
This chapter presents the development of a density functional theory (DFT)-based method for accurate, reliable treatment of various resonances in atoms. Many of these are known to…