6 papers
An accurate exchange energy functional in excited-state density functional theory
Prasanjit Samal, Manoj K. Harbola
An exchange energy functional is proposed and tested for obtaining a class of excited-state energies using density-functional formalism. The functional is the excited-state counter…
Calculation of van der Walls coefficients of alkali metal clusters by hydrodynamic approach to time-dependent density-functional theory
Arup Banerjee, Manoj K. Harbola
In this paper we employ the hydrodynamic formulation of time-dependent density functional theory to obtain the van der Waal coefficients and of alkali-metal cluster…
Local density approximation for exchange in excited-state density functional theory
Manoj K. Harbola, Prasanjit Samal
Local density approximation for the exchange energy is made for treatment of excited-states in density-functional theory. It is shown that taking care of the state-dependence of th…
Symmetry breaking and structural distortions in charged XH(X = C, Si, Ge, Sn and Pb) molecules
D. Balamurgan, Manoj. K. Harbola, R. Prasad
We have investigated the ground state structures of neutral and charged XH(X=C, Si, Ge, Sn and Pb) molecules using the first-principles electronic structure methods. The stru…
Frequency dependent hyperpolarizabilities of atoms; calculations using density-functional theory
Arup Banerjee, Manoj K. Harbola
Using the orbitals generated by the van Leeuwen-Baerends potential, we calculate frequency dependent response properties of noble gas atoms of He, Ne and Ar and alkaline earth atom…
Hydrodynamic approach to TDDFT; response properties of metal clusters
Arup Banerjee, Manoj K. Harbola
Performing electronic structure calculations for large systems, such as nanoparticles or metal clusters, via orbital based Hartree-Fock or Kohn-Sham theories is computationaly dema…