Polynomial approximations for materials simulations
- Los Alamos National Lab., NM (United States). Theoretical Div.
- Univ. Bayreuth (Germany). Dept. of Physics
Chebyshev polynomial approximations are an efficient and numerically stable way to calculate properties of the very large Hamiltonians important in computational materials science. The authors describe kernel polynomial methods (KPM) producing estimates for densities-of-states (DOS) which are strictly positive and simple convolutions of known broadening functions, or kernels, with true DOS. The methods are demonstrated for tight binding electronic structure calculations of Si, yielding rapid convergence of cohesive and vacancy formation energies. KPM are also applicable to dynamical spectral functions, statistical mechanics, and density matrices.
- Research Organization:
- Los Alamos National Lab., NM (United States)
- Sponsoring Organization:
- USDOE, Washington, DC (United States)
- DOE Contract Number:
- W-7405-ENG-36
- OSTI ID:
- 34401
- Report Number(s):
- LA-UR--95-437; CONF-950439--9; ON: DE95006168
- Country of Publication:
- United States
- Language:
- English
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