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Unified Approach for Molecular Dynamics and Density-Functional Theory

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Physical Review Letters

American Physical Society (APS)

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      Most cited references 9

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      Self-Consistent Equations Including Exchange and Correlation Effects

       Kurt W. Kohn,  L. Sham (1965)
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        Self-interaction correction to density-functional approximations for many-electron systems

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          Optimization by simulated annealing.

          There is a deep and useful connection between statistical mechanics (the behavior of systems with many degrees of freedom in thermal equilibrium at a finite temperature) and multivariate or combinatorial optimization (finding the minimum of a given function depending on many parameters). A detailed analogy with annealing in solids provides a framework for optimization of the properties of very large and complex systems. This connection to statistical mechanics exposes new information and provides an unfamiliar perspective on traditional optimization problems and methods.
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            Author and article information

            Journal
            PRLTAO
            Physical Review Letters
            Phys. Rev. Lett.
            American Physical Society (APS)
            0031-9007
            November 1985
            November 25 1985
            : 55
            : 22
            : 2471-2474
            10.1103/PhysRevLett.55.2471
            © 1985

            http://link.aps.org/licenses/aps-default-license

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