Year: 1995
Type: article
Abstract: A order-N method for calculating the electronic structure of general (non-tight-binding) potentials is presented. The method uses a combination of the ``purification''-based approaches used by Li, Nunes, and Vanderbilt, and Daw, and a representaiton of the density matrix based on ``traveling basis orbitals.'' This method gives a total energy form that has the form of a cubic multicomponent Landau theory. The method is applied to several one-dimensional examples, including the free-electron gas, the ``Morse'' bound-state potential, a discontinuous potential that mimics an interface, and an oscillatory potential that mimics a semiconductor. The method is found to contain several physical effects that are hard to obtain in real-space total-energy functionals: Friedel oscillations, quantization of charge in bound states, and band-gap formation. Quantitatively accurate agreement with exact results is found in most cases. Possible advantages with regard to treating electron-electron interactions and arbitrary boundary conditions are discussed.
Author: A. E. Carlsson
Institution: Washington University in St. Louis
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W2009465472