Antisymmetrized Geminal Powers with Larger Chemical Basis Sets

Abstract

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.

References in corpus (17)

• The density-matrix renormalization group
• Theory of ultracold Fermi gases
• N-representability is QMA-complete
• Projected Quasiparticle Theory for Molecular Electronic Structure
• Pfaffian pairing wave functions in electronic structure quantum Monte Carlo
• Pfaffian pairing and backflow wave functions for electronic structure quantum Monte Carlo methods
• An excited-state approach within full configuration interaction quantum Monte Carlo
• An exactly size consistent geminal power via Jastrow factor networks in a local one particle basis
• Linearized Coupled Cluster Correction on the Antisymmetric Product of 1 reference orbital Geminals
• The Jastrow antisymmetric geminal power in Hilbert space: theory, benchmarking, and application to a novel transition state
• Static and dynamical correlation in diradical molecules by Quantum Monte Carlo using the Jastrow Antisymmetrized Geminal Power ansatz
• Many-body computations by stochastic sampling in Hartree-Fock-Bogoliubov space
• A new formulation to calculate general HFB matrix elements through Pfaffian
• Configuration Interaction with Antisymmetrized Geminal Powers
• Four-body correlation embedded in antisymmetrized geminal power wave function
• Symmetric Tensor Decomposition Description of Fermionic Many-Body Wavefunctions
• Generalization of the Bloch-Messiah-Zumino theorem

Cited by in corpus (3)

• Geminal replacement models based on AGP
• Construction of linearly independent non-orthogonal AGP states
• Accurate and precise quantum computation of valence two-neutron systems