Orbital-free density functional theory(OFDFT)is a quantum mechanical method in which the energy of a material depends only on the electron density and ionic *** examine some popular algorithms for optimizing the elect...
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Orbital-free density functional theory(OFDFT)is a quantum mechanical method in which the energy of a material depends only on the electron density and ionic *** examine some popular algorithms for optimizing the electron density distribution in OFDFT,explaining their suitability,benchmarking their performance,and suggesting some *** start by describing the constrained optimization problem that encompasses electron density ***,we discuss the line search(including Wolfe conditions)and the nonlinear conjugate gradient and truncated Newton algorithms,as implemented in our open source OFDFT *** finally focus on preconditioners derived from OFDFT energy *** preconditioners are successful for simulation cells of all sizes without regions of low electron-density and for small simulation cells with such regions.
The main obstacle in sequential multiscale modeling is the pre-computation of the constitutive relationwhich often involvesmany independent *** constitutive relation of a polymeric fluid is a function of six variables...
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The main obstacle in sequential multiscale modeling is the pre-computation of the constitutive relationwhich often involvesmany independent *** constitutive relation of a polymeric fluid is a function of six variables,even after making the simplifying assumption that stress depends only on the rate of *** such a function is usually considered too *** the value of sequential multiscale modeling is often limited to“parameter passing”.Here we demonstrate that sparse representations can be used to drastically reduce the computational cost for precomputing functions of many *** strategy dramatically increases the efficiency of sequential multiscale modeling,making it very competitive in many situations.
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