Article ID Journal Published Year Pages File Type
5384651 Chemical Physics Letters 2011 6 Pages PDF
Abstract
 RHtriangle First-principles method with the periodic boundary conditions base on the Gaussian basis set.  RHtriangle Analytical energy-gradient formalism for the Gaussian and Fourier transform (GFT) method.  RHtriangle Fourier-transform-based DFT integration.  RHtriangle First-principles molecular dynamics (MD) simulation of water.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Analytical energy gradient of Gaussian and Fourier transform (GFT) method for periodic condensed systems
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