ISSN:
1089-7690
Quelle:
AIP Digital Archive
Thema:
Physik
,
Chemie und Pharmazie
Notizen:
A new calculational method for the solution of the many-electron problem, the single-particle density matrix (SPDM) method, is presented. The method is based on a generalization of the Hohenberg–Kohn theorem [A. Redondo, Phys. Rev. A 39, 4366 (1989)] which states that the ground-state energy of a many-body Hamiltonian is a universal functional of the single-particle density matrix. The calculational technique involves the minimization of the total energy, employing the methods of nonlinear programming. Using the Hartree–Fock approximation, we compare the results of the SPDM calculations with the standard diagonalization method for the molecules H2, LiH, and N2. Calculations are also presented in which correlation is introduced by means of the local density approximation.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1063/1.457551
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