Correlated wavefunction quantum Monte Carlo approach to solids

Conference · Thu Oct 01 04:00:00 EDT 1992

OSTI ID:10133472

Louie, S G

A method for calculating the electronic and structural properties of solids using correlated wavefunctions together with quantum Monte Carlo techniques is described. The approach retains the exact Coulomb interaction between the electrons and employs a many-electron wavefunction of the Jastrow-Slater form. Several examples are given to illustrate the utility of the method. Topics discussed include the cohesive properties of bulk semiconductors, the magnetic-field- induced Wigner crystal in two dimensions, and the magnetic structure of bcc hydrogen. Landau level mixing is shown to be important in determining the transition between the fractional quantum Hall liquid and the Wigner crystal. Information on electron correlations such as the pair correlation functions which are not accessible to one- electron theories is also obtained. 24 refs, 5 figs, 1 tab.

• Research Organization: Lawrence Berkeley Lab., CA (United States)
• Sponsoring Organization: USDOE, Washington, DC (United States); National Science Foundation, Washington, DC (United States)
• DOE Contract Number: AC03-76SF00098
• OSTI ID: 10133472
• Report Number(s): LBL--33057; CONF-9210314--1; ON: DE93007730; CNN: Grant DMR91-20269
• Country of Publication: United States
• Language: English

Related Subjects

665400
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
BCC LATTICES
CORRELATION FUNCTIONS
ELECTRON CORRELATION
ELECTRONIC STRUCTURE
ENERGY
HYDROGEN
MAGNETIC PROPERTIES
MANY-BODY PROBLEM
MONTE CARLO METHOD
QUANTUM MECHANICS
QUANTUM PHYSICS ASPECTS OF CONDENSED MATTER
SOLIDS
WAVE FUNCTIONS
WIGNER THEORY