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Linear-scaling moment-based electronic structure calculation
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DOI：10.1103/PhysRevB.81.153103.png)
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摘要
En 中文
The kernel polynomial method and the bond-order potential are two well-known methods to construct interatomic potentials by means of Chebyshev polynomials. This Brief Report derives an approach which generalizes these two methods in that it can employ arbitrary orthogonal polynomials. In addition, this approach systematically extends the widely used second-moment approximations, such as the Friedel rectangular model and the Finnis-Sinclair potential. Some well-known orthogonal polynomials are chosen to investigate this approach. The first-kind and the second-kind Chebyshev polynomials as well as the Legendre polynomials can reproduce the bond energy well with a few moments. Hermite polynomials are also able to reproduce the bond energy well for the simple cubic lattice with a few moments.
Keyword:
TIGHT-BINDING
DENSITY-MATRIX
BOND-ORDER
METALS
MODEL
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期刊
IF:
3.7
论文数:
15.4W
被引数:
41.0W
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