# Interfacing relativistic and nonrelativistic methods. I. Normalized elimination of the small

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- All-electron Dirac-Fock-Roothaan calculations for the ThO molecule. Watanabe, Yoshihiro; Matsuoka, Osamu // Journal of Chemical Physics;9/1/1997, Vol. 107 Issue 9, p3738
Reports on the all-electron Dirac-Fock-Roothaan calculations for the thorium atom molecule. Relativistic Gaussian basis set; Uniformly charged sphere model for atomic nuclei.

- Calculated paramagnetic resonance parameters (g,A[sub hfi]) of the Re[sub 6]S[sub 8]Br[sub 6][sup 3-], Re[sub 6]S[sub 8]I[sub 6][sup 3-], and Re[sub 6]Se[sub 8]I[sub 6][sup 3-] cluster ions. Arratia-Pérez, Ramiro; Hernández-Acevedo, Lucıa // Journal of Chemical Physics;4/22/2003, Vol. 118 Issue 16, p7425
Dirac molecular orbital calculations on the octahedral paramagnetic Re[sub 6]S[sub 8]Br[sup 3-, sub 6], Re[sub 6]S[sub 8]I[sup 3-, sub 6], and Re[sub 6]Se[sub 8]I[sup 3-, sub 6] 23e cluster ions, are reported. As the parent diamagnetic Re[sub 6]Q[sub 8]X[sup 4-, sub 6] (Q=S, Se, X=halide, etc.)...

- Observation of the Kapitza-Dirac effect. Freimund, Daniel L.; Aflatooni, Kayvan; Batelaan, Herman // Nature;9/13/2001, Vol. 413 Issue 6852, p142
Discusses the observations on the Kapitza-Dirac effect, the diffraction of free electrons from a standing light wave. Largest angles to which atoms can be deflected, determined by the boundary between regular and chaotic motion; Electron detection rate presented as a function of detector...

- The electronâ€“electron interaction in the Douglasâ€“Krollâ€“Hess approach to the Diracâ€“Kohnâ€“Sham problem. Matveev, Alexei; Rösch, Notker // Journal of Chemical Physics;3/1/2003, Vol. 118 Issue 9, p3997
Incorporation of relativistic effects into all-electron density functional (DF) calculations via scalar relativistic corrections to the kinetic energy and the nuclear attraction energy has become rather common. On the other hand, a self-consistent treatment of the spinâ€“orbit interaction...

- Terahertz-induced acceleration of massive Dirac electrons in semimetal bismuth. Minami, Yasuo; Araki, Kotaro; Dao, Thang Duy; Nagao, Tadaaki; Kitajima, Masahiro; Takeda, Jun; Katayama, Ikufumi // Scientific Reports;11/6/2015, p15870
Dirac-like electrons in solid state have been of great interest since they exhibit many peculiar physical behaviors analogous to relativistic mechanics. Among them, carriers in graphene and surface states of topological insulators are known to behave as massless Dirac fermions with a conical...

- Optical properties of the polarized Dirac vacuum. Oganesyan, S. G. // Technical Physics Letters;Jul98, Vol. 24 Issue 7, p561
An investigation is made of the propagation of laser radiation through the Dirac vacuum polarized by a strong electric field. Calculations are made of the refractive index of the vacuum and the angle of rotation of the plane of polarization of the radiation. The possibility of measuring strong...

- On the electronic structure of CmF[sub n] (n=1â€“4) by all-electron Diracâ€“Hartreeâ€“Fock calculations. Mochizuki, Yuji; Tatewaki, Hiroshi // Journal of Chemical Physics;5/22/2003, Vol. 118 Issue 20, p9201
All-electron Dirac-Hartree-Fock calculations were performed to investigate the electronic structure of curium fluoride molecules (CmF[SUP+], n = = 1 - 4). The curium-fluorine distances, atomization energies, and Mulliken populations were all evaluated. The bonding was found to be of ionic type...

- Approximate relativistic electronic structure methods based on the quaternion modified Dirac equation. Visscher, Lucas; Saue, Trond // Journal of Chemical Physics;9/8/2000, Vol. 113 Issue 10
New implementations of the LÃ©vy-Leblond, zeroth-order regular approach (ZORA) and spin-free Dirac equation are presented within the framework of the four-component relativistic program system DIRAC. This implementation allows systematic incorporation of relativistic effects at different...

- An exchange energy functional based on the Dirac and the Fermiâ€“Amaldi approximations. Cedillo, Andrés; Ortiz, Elba; Gázquez, José L.; Robles, Juvencio // Journal of Chemical Physics;12/15/1986, Vol. 85 Issue 12, p7188
The exchange energy density functional of an N electron atom is approximated by a combination of the Dirac and the Fermiâ€“Amaldi approximations. The unknown coefficients of the combination are estimated by requiring that the sum of the Coulombic and exchange energies vanish when evaluated...