An efficient implementation of the local excitation approximation(LEA) of timedependent density functional theory(TDDFT)or time-dependent Hartree-Fock,(TDHF)(or configuration interaction singles,CIS)
The cooperativity between beryllium bonds [1] and halogen bonds [2] was investigated by comparing the structures,binding energies and bonding characteristics of ternary complexes HFBe:FCl:N-base and R
The vibronic absorption spectra and resonance Raman spectra of dye molecules absorbed on semiconductor surfaces are evaluated by the time-dependent wave packet propagation formulism.
The excited states of adenine oligomers,(Ade)n,and adenine-thymine oligomers in BDNA conformation in both the gas phase and aqueous solution are studied by means of many-body Greens function theory(MB
The applicability of the restricted virtual space(RVS) approach([1]) calculations employing the algebraic diagrammatic construction(ADC) scheme for the polarization propagator up to third order is eva
By combining the density functional theory(DFT) and a hierarchical equations of motion(HEOM) approach,we investigate the Kondo phenomena in a composite system consisting of a dehydrogenated cobalt pht
The accuracy of Kohn-Sham density functional theory depends on the exchangecorrelation functional.Local functionals(depending on only the density(ρ),density gradient(grad),and possibly kinetic energy