Linear-scaling electronic structure theory: Electronic temperature in the Kernel Polynomial Method
Year: 2017
Type: preprint
Abstract: Linear-scaling electronic structure methods based on the calculation of moments of the underlying electronic Hamiltonian offer a computationally efficient and numerically robust scheme to drive large-scale atomistic simulations, in which the quantum-mechanical nature of the electrons is explicitly taken into account. We compare the kernel polynomial method to the Fermi operator expansion method and establish a formal connection between the two approaches. We show that the convolution of the kernel polynomial method may be understood as an effective electron temperature. The results of a number of possible kernels are formally examined, and then applied to a representative tight-binding model.
Source: arXiv (Cornell University)
Authors: McEniry, Eunan J., Drautz, Ralf
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W2575131536