Korringa-Kohn-Rostoker electronic structure method for space-filling cell potentials

Conference · Tue Dec 31 00:00:00 EST 1991

OSTI ID:10116876

Gonis, A ^[1]; Butler, W H ^[2]; Zhang, X -G ^[3]

---

1. Lawrence Livermore National Lab., CA (United States)
2. Oak Ridge National Lab., TN (United States)
3. Kentucky Univ., Lexington, KY (United States). Center for Computational Sciences

The multiple scattering theory (MST) method of Korringa, and of Kohn and Rostoker for determining the electronic structure of solids, originally developed in connection with potentials bounded by non-overlapping spheres (muffin-tin (MT) potentials), is generalized to the case of space-filling potential cells of arbitrary shape through the use of a variational formalism. This generalized version of MST retains the separability of structure and potential characteristic of the application of MST to MT potentials. However, in contrast to the MT case, different forms of MST exhibit different convergence rates for the energy and the wave function. Numerical results are presented which illustrate the differing convergence rates of the variational and nonvariational forms of MST for space-filling potentials.

• Research Organization: Oak Ridge National Lab., TN (United States)
• Sponsoring Organization: USDOE, Washington, DC (United States)
• DOE Contract Number: AC05-84OR21400; W-7405-ENG-48
• OSTI ID: 10116876
• Report Number(s): UCRL-JC-109000; CONF-911202-39; ON: DE92006596
• Resource Relation: Conference: Annual fall meeting of the Materials Research Society (MRS),Boston, MA (United States),2-6 Dec 1991; Other Information: PBD: [1991]
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
SOLIDS
ELECTRONIC STRUCTURE
SCHROEDINGER EQUATION
ANALYTICAL SOLUTION
MUFFIN-TIN POTENTIAL
WAVE FUNCTIONS
MULTIPLE SCATTERING
ANGULAR MOMENTUM
EIGENVALUES
664100
665100
THEORY OF ELECTRONIC STRUCTURE OF ATOMS AND MOLECULES
NUCLEAR TECHNIQUES IN CONDENSED MATTER PHYSICS