A grid-free density-functional method and its application to inversion, torsion, and reaction potential energy surfaces
We have implemented a new grid-free density-functional technique for exchange-correlation potentials of $\rho\sp{1/3}$ form (X$\alpha$ potentials). The nonanalytic potential is fitted to integrable functions by solving a set of nonlinear equations, rather than by fitting on a three-dimensional grid...
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| Language: | ENG |
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ScholarWorks@UMass Amherst
1996
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| Online Access: | https://scholarworks.umass.edu/dissertations/AAI9709667 |