Antisymmetrized Geminal Powers with Larger Chemical Basis Sets

31 Oct 2018  ·  Uemura Wataru, Nakajima Takahito ·

In previous research, we tested the wave function format of a linear combination of several antisymmetrized geminal power states. A numerical problem in the geminal matrices was noted, which made the total energies of electronic systems with large numbers of electrons unstable... The underlying cause was found to be the large cancellation term in the geminal power series. We have obtained a new format to resolve this problem for the case of total energies and partly for the first-order derivatives within the antisymmetrized geminal power states. By using this new formalism, we have calculated the ground state energies for several electronic systems, including the usage of a larger chemical basis set. The results are, in some cases, very close to the exact result, especially for one-dimensional Hubbard systems. Our result for a water molecule with the Dunning Zeta basis set is better than the CISD energy and approaches the CCSD energy. read more

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Chemical Physics