Theory of ground- and excited state-properties of solids, surfaces, and interfaces: Beyond density functional formalsim
Two recently developed approaches for calculating properties of materials going beyond the density functional formalism are discussed. For excited-state properties, a first-principles quasiparticle theory has been developed. The electron self-energy operator is calculated using the full dielectric matrix and the dressed Green's function. Electron excitation spectra are interpreted as transitions between quasiparticle states of an interacting many-electron system. For ground-state properties, a new method using nonlocal pseudopotentials in conjunction with the variational quantum Monte Carlo approach is introduced. Electron correlations are treated using the exact interaction with a correlated wavefunction of the Jastrow-Slater form. Selected examples from bulk, surface, and interface calculations are presented to illustrate the capabilities of these two approaches. 47 refs., 6 figs., 5 tabs.
- Research Organization:
- Lawrence Berkeley Lab., CA (USA)
- DOE Contract Number:
- AC03-76SF00098
- OSTI ID:
- 6551699
- Report Number(s):
- LBL-26185; CONF-8809215-2; ON: DE89004784
- Country of Publication:
- United States
- Language:
- English
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Correlated wavefunction quantum Monte Carlo approach to solids
Correlated wavefunction quantum Monte Carlo approach to solids
Related Subjects
360603 -- Materials-- Properties
656002* -- Condensed Matter Physics-- General Techniques in Condensed Matter-- (1987-)
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ATOMIC MODELS
CALCULATION METHODS
CARBON
CORRELATIONS
CRYSTALS
DIAMONDS
ELECTRON CORRELATION
ELECTRON SPECTRA
ELEMENTAL MINERALS
ELEMENTS
ENERGY GAP
ENERGY LEVELS
EXCITED STATES
FUNCTIONS
GRAPHITE
GREEN FUNCTION
GROUND STATES
HAMILTONIANS
MATERIALS
MATHEMATICAL MODELS
MATHEMATICAL OPERATORS
MINERALS
MONTE CARLO METHOD
NONMETALS
QUANTUM OPERATORS
SPECTRA
SURFACES
VARIATIONAL METHODS