Chebyshev recursion methods: Kernel polynomials and maximum entropy

Technical Report · Sun Oct 01 00:00:00 EDT 1995

DOI:https://doi.org/10.2172/119974· OSTI ID:119974

Silver, R N; Roeder, H; Voter, A F; Kress, J D ^[1]

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1. Los Alamos National Lab., NM (United States). Theoretical Div.

The authors describe two Chebyshev recursion methods for calculations with very large sparse Hamiltonians, the kernel polynomial method (KPM) and the maximum entropy method (MEM). They are especially applicable to physical properties involving large numbers of eigenstates, which include densities of states, spectral functions, thermodynamics, total energies, as well as forces for molecular dynamics and Monte Carlo simulations. The authors apply Chebyshev methods to the electronic structure of Si, the thermodynamics of Heisenberg antiferromagnets, and a polaron problem.

• Research Organization: Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
• Sponsoring Organization: USDOE, Washington, DC (United States)
• DOE Contract Number: W-7405-ENG-36
• OSTI ID: 119974
• Report Number(s): LA-UR-95-3279; CONF-9507156-2; ON: DE96001389; TRN: 95:024439
• Resource Relation: Conference: Hayashibara forum `95, Kyoto (Japan), Jul 1995; Other Information: PBD: [1995]
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
36 MATERIALS SCIENCE
HAMILTONIANS
CALCULATION METHODS
SOLID STATE PHYSICS
SILICON
ELECTRONIC STRUCTURE
HEISENBERG MODEL
THERMODYNAMICS
RECURSION RELATIONS
USES
ANTIFERROMAGNETIC MATERIALS
EIGENVALUES
THEORETICAL DATA
CRYSTAL LATTICES