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- W1996728110 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." @default.
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- W1996728110 date "1992-08-17" @default.
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- W1996728110 title "<i>Ab initio</i>molecular dynamics: Analytically continued energy functionals and insights into iterative solutions" @default.
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- W1996728110 doi "https://doi.org/10.1103/physrevlett.69.1077" @default.
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