Efficient maximum entropy algorithms for electronic structure
- Los Alamos National Lab., NM (United States). Theoretical Div.
Two Chebyshev recursion methods are presented for calculations with very large sparse Hamiltonians, the kernel polynomial method (KPM) and the maximum entropy method (MEM). If limited statistical accuracy and energy resolution are acceptable, they provide linear scaling methods for the calculation of physical properties involving large numbers of eigenstates such as densities of states, spectral functions, thermodynamics, total energies for Monte Carlo simulations and forces for molecular dynamics. KPM provides a uniform approximation to a DOS, with resolution inversely proportional to the number of Chebyshev moments, while MEM can achieve significantly higher, but non-uniform, resolution at the risk of possible artifacts. This paper emphasizes efficient algorithms.
- 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:
- 219385
- Report Number(s):
- LA-UR-96-326; CONF-960482-5; ON: DE96008155; TRN: AHC29609%%116
- Resource Relation:
- Conference: Society of Computer Simulation (SCS) multiconference: high performance computing, New Orleans, LA (United States), 8-11 Apr 1996; Other Information: PBD: [1996]
- Country of Publication:
- United States
- Language:
- English
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