Metallic lithium by quantum Monte Carlo

Conference · Mon Dec 01 00:00:00 EST 1986

OSTI ID:6972807

Sugiyama, G; Zerah, G; Alder, B J

Lithium was chosen as the simplest known metal for the first application of quantum Monte Carlo methods in order to evaluate the accuracy of conventional one-electron band theories. Lithium has been extensively studied using such techniques. Band theory calculations have certain limitations in general and specifically in their application to lithium. Results depend on such factors as charge shape approximations (muffin tins), pseudopotentials (a special problem for lithium where the lack of rho core states requires a strong pseudopotential), and the form and parameters chosen for the exchange potential. The calculations are all one-electron methods in which the correlation effects are included in an ad hoc manner. This approximation may be particularly poor in the high compression regime, where the core states become delocalized. Furthermore, band theory provides only self-consistent results rather than strict limits on the energies. The quantum Monte Carlo method is a totally different technique using a many-body rather than a mean field approach which yields an upper bound on the energies. 18 refs., 4 figs., 1 tab.

• Research Organization: Lawrence Livermore National Lab., CA (USA)
• DOE Contract Number: W-7405-ENG-48
• OSTI ID: 6972807
• Report Number(s): UCRL-95842; CONF-860864-4; ON: DE87003820
• Resource Relation: Conference: Meeting on strongly coupled plasma physics, Santa Cruz, CA, USA, 4 Aug 1986
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
BAND THEORY
MONTE CARLO METHOD
LITHIUM
DIFFUSION
SCHROEDINGER EQUATION
THEORETICAL DATA
ALKALI METALS
DATA
DIFFERENTIAL EQUATIONS
ELEMENTS
EQUATIONS
INFORMATION
METALS
NUMERICAL DATA
PARTIAL DIFFERENTIAL EQUATIONS
WAVE EQUATIONS
360104* - Metals & Alloys- Physical Properties