We propose an efficient way of evaluation of exchange integrals [1] and their derivatives [2],based on the non-local exchange kernel into a sum of separable ter
We dcVelopcd a ncw algorithm for Hartrec-Fock and Kohn-Sham density-functional theory(DFT)based on direct optimization of the energy as a functional of the one-
Previously,we proposed a closed-shell CC approach including spin-orbit coupling effects(SOC-CC).SOC is only considered in CC calculations and is neglected in se
The random phase approximation(RPA) in a density functional context [1] is a promising method for computing ground-state correlation energies of small-gap syste
The primary issue in molecular electronics is measuring and understanding how electrons travel through a single molecule strung between two electrodes.
The recent discoveries of the D2d B40 /0 and C3/C2 B39 borospherenes(all-boron fullerenes) open the door to a new class of boron-based nanostructures[1,2].
Ginseng,the root of Panax ginseng Meyer is one of the best known traditional herbal medicines in East Asia.The pharmacological activities of P.ginseng have been