<i>Ab initio</i>molecular dynamics: Analytically continued energy functionals and insights into iterative solutions
Physical Review LettersPublished 17 August 1992
T. A. Arias, M. C. Payne, J. D. Joannopoulos
Citations245
SJR quartileQ1
SJR score2.86
SNIP2.41
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TL;DR
A new method for performing finite-temperature ab initio total-energy calculations at long length scales is presented, which is demonstrated with a dynamics calculation of 50 \AA{}-long phonon modes in silicon.
Abstract
We present a new method for performing finite-temperature ab initio total-energy calculations at long length scales, which we demonstrate with a dynamics calculation of 50 \AA{}-long phonon modes in silicon. The method involves both a prescription for the analytic continuation of tradional fermionic energy functionals into the space of nonorthonormal single-particle orbitals (speeding convergence to the minimum) and insights into the common computational physics problem of solving by iterative refinement for the state of a complex system as a function of a continuous external parameter.
Keywords
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