1,721,079 research outputs found
Self Consistent Field Calculation of Pauli Repulsion and Dispersion Contributions to the Solvation Free Energy in the Polarizable Continuum Model
No full textA MATRIX PARTITIONING APPROACH TO THE CALCULATION OF INTERMOLECULAR POTENTIALS - GENERAL-THEORY AND SOME EXAMPLES
No full textTEMPERATURE-DEPENDENCE OF THE SLATER SUM - GENERALIZATION OF THE ONE-DIMENSIONAL THOMAS-FERMI THEORY
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Exact differential and integral constraints for the Pauli potential in the pair density functional theory
No full textIn the ground state the pair density n can be determined by solving a single auxiliary equation of a two-particle problem. Exact differential and integral constraints for the Pauli potential of the effective potential of the two-particle equation are presented. The constraints are derived using the differential virial theorem and the Hiller-Sucher-Feinberg identity
Effective potential in density matrix functional theory
No full textIn the previous paper it was shown that in the ground state the diagonal of the spin independent second-order density matrix n can be determined by solving a single auxiliary equation of a two-particle problem. Thus the problem of an arbitrary system with even electrons can be reduced to a two-particle problem. The effective potential of the two-particle equation contains a term v(p) of completely kinetic origin. Virial theorem and hierarchy of equations are derived for v(p) and simple approximations are proposed. A relationship between the effective potential u(p) of the shape function equation and the potential v(p) is established
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