Relativistic regular two‐component Hamiltonians
作者： E Van Lenthe , R Van Leeuwen , EJ Baerends , JG Snijders
DOI: 10.1063/1.466059
关键词:
摘要: … Instead of the Schrodinger equation, one has to solve the Dirac equation, which involves a fourcomponent Hamiltonian. Fully relativistic calculations are not intrinsically more …
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Lev Davidovich Landau, Lev Petrovich Pitaevskii, Evgenii Mikhailovich Lifshitz, Vladimir B Berestetskii, Relativistic quantum theory Addison-Wesley/W. A. Benjamin, Inc., Reading, MA. ,(1971)
D D Koelling, B N Harmon, A technique for relativistic spin-polarised calculations Journal of Physics C: Solid State Physics. ,vol. 10, pp. 3107- 3114 ,(1977) , 10.1088/0022-3719/10/16/019
Jacques des Cloizeaux, Extension d'une formule de Lagrange à des problèmes de valeurs propres Nuclear Physics. ,vol. 20, pp. 321- 346 ,(1960) , 10.1016/0029-5582(60)90177-2
Tom Ziegler, Evert Jan Baerends, Jaap G. Snijders, Walter Ravenek, Vincenzo Tschinke, Calculation of bond energies in compounds of heavy elements by a quasi-relativistic approach The Journal of Physical Chemistry. ,vol. 93, pp. 3050- 3056 ,(1989) , 10.1021/J100345A036
J.D. Morrison, R.E. Moss, Approximate solution of the Dirac equation using the Foldy-Wouthuysen hamiltonian Molecular Physics. ,vol. 41, pp. 491- 507 ,(1980) , 10.1080/00268978000102941
Bernd A. Hess, Relativistic electronic-structure calculations employing a two-component no-pair formalism with external-field projection operators Physical Review A. ,vol. 33, pp. 3742- 3748 ,(1986) , 10.1103/PHYSREVA.33.3742
P.M. Boerrigter, E.J. Baerends, J.G. Snijders, A relativistic lcao hartree-fock-slater investigation of the electronic structure of the actinocenes M(COT)2, M = Th, Pa, U, Np AND Pu Chemical Physics. ,vol. 122, pp. 357- 374 ,(1988) , 10.1016/0301-0104(88)80018-1
H. Gollisch, L. Fritsche, Relativistic one-particle equation for electron states of heavy metals Physica Status Solidi (b). ,vol. 86, pp. 145- 150 ,(1978) , 10.1002/PSSB.2220860116
R. McWeeny, Methods of molecular quantum mechanics ,(1969)
G. te Velde, E.J. Baerends, Numerical integration for polyatomic systems Journal of Computational Physics. ,vol. 99, pp. 84- 98 ,(1992) , 10.1016/0021-9991(92)90277-6