Ab initiomolecular dynamics: Analytically continued energy functionals and insights into iterative solutions
- 17 August 1992
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 69 (7) , 1077-1080
- https://doi.org/10.1103/physrevlett.69.1077
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 Å-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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