'Pseudopotential' diaporamas de présentation

Bridging Time and Length Scales in Materials Science and Biophysics

Bridging Time and Length Scales in Materials Science and Biophysics. Institute for Pure and Applied Mathematics University of California at Los Angeles. September 13 - 14, 2005. Richard M. Martin University of Illinois at Urbana-Champaign. Density Functional theory.

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Computational Solid State Physics ???????????

Computational Solid State Physics ???????????. 6. Pseudopotential. Potential energy in crystals. :periodic potential. a , b , c : primitive vectors of the crystal n,l,m: integers. Fourier transform of the periodic potential energy. G : reciprocal lattice vectors.

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The Pseudopotential Method Builds on all of this.

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Lecturer: Mitsuaki Kawamura ( ???? )

???????????? II Numerical Analysis for Material Science II. 12th : Density Functional Theory (5) Dec. 25 (Tue). Lecturer: Mitsuaki Kawamura ( ???? ). Schedule (This semester W1, W2 ). Sep. 28 (Fri) Guidance Y Oct. 5 (Fri) Monte Carlo method O

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The Pseudopotential Method Builds on all of this. See YC, Ch. 2 & BW, Ch. 3!

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How to test a norm-conserving pseudopotential

How to test a norm-conserving pseudopotential. Objectives Test a norm-conserving pseudopotential using ATOM. Description of the input file of the ATOM code for a pseudopotential test. N 1s 2 2s 2 2p 3 3d 0 4f 0. core. valence. Concatenations of all electron.

182 views • 5 slides