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physics.chem-ph2019★ 27 cited
Complexity Reduction in Density Functional Theory Calculations of Large Systems: System Partitioning and Fragment Embedding
William Dawson, Stephan Mohr, Laura E. Ratcliff +2
With the development of low order scaling methods for performing Kohn-Sham Density Functional Theory, it is now possible to perform fully quantum mechanical calculations of systems…
physics.chem-ph2019
Required number of states increases only moderately with the problem size for antisymmetrized geminal powers
Wataru Uemura, Takahito Nakajima
We propose an algorithm to obtain the ground-state energy of a many-electron system using the variational wave function of a linear combination of antisymmetrized geminal powers. W…