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John von Neumann Institute for Comp
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2500Number200015001000CP PRL 1985AI
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The goal of this section is to deri
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¡the Newtonian equation of motion
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Ehrenfest molecular dynamics is cer
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the Car-Parrinello approach 108 , s
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According to the Car-Parrinello equ
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Figure 4. (a) Comparison of the x-c
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Up to this point the entire discuss
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parameters are those used to repres
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in terms of a linear combination of
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structure calculations, see e.g. Re
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“unbound electrons” dissolved i
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Table 1. Timings in cpu seconds and
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stressed that the energy conservati
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see e.g. the discussion following E
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from a set of one-particle spin orb
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is used, which represents exactly a
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2.8.3 Generalized Plane WavesAn ext
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disposable parameters that can be o
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The index i runs over all states an
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f(G) are related by three-dimension
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where j l are spherical Bessel func
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andE self = ∑ I1√2πZ 2 IR c I.
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¢££¤¤¢¢¢n tot (G)inv FTn to
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correlation energyΩ ∑E xc = ε x
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3.4 Total Energy, Gradients, and St
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3.4.3 Gradient for Nuclear Position
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The local part of the pseudopotenti
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¢¢¢¢¢i = 1 . . .N b¢c i (G)¢
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¢¢¢¢¢c i (G)123g, E self∆V I
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where G c is a free parameter that
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and a matrix form of the Gram-Schmi
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The two sets of equations are coupl
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introducing different masses for di
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The Lagrange multiplier have to be
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Table 3. Relative size of character
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of the G vectors, and only real ope
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CALL SGEMM(’T’,’N’,M,N b ,2
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ing standard communication librarie
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over processors. All processors sho
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ab = 2 * sdot(2 * N p D ,A(1),1,B(1
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ENDCALL ParallelFFT3D("INV",scr1,sc
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are the improved load-balancing for
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