Fully self-consistent optimization of the Jastrow-Slater-type wave function using a similarity-transformed Hamiltonian

Abstract

It has been well established that the Jastrow correlation factor can effectively capture the electron correlation effects, and thus, the efficient optimization of the many-body wave function including the Jastrow correlation factor is of great importance. For this purpose, the transcorrelated $+$ variational Monte Carlo (TC$+$VMC) method is one of the promising methods, where the one-electron orbitals in the Slater determinant and the Jastrow factor are self-consistently optimized in the TC and VMC methods, respectively. In particular, the TC method is based on similarity-transformation of the Hamitonian by the Jastrow factor, which enables the efficient optimization of the one-electron orbitals under the effective interaction. Through test calculations of some closed-shell atoms, He, Be, and Ne, we find that the total energy is in many cases systematically improved by using better Jastrow functions. We find that even a one-shot TC$+$VMC calculation, where the Jastrow parameters are optimized at the Hartree-Fock$+$VMC level, can yield partial benefits from orbital optimization. It is also suggested that one-shot TC$+$VMC can be a good alternative way for complex systems. Our study provides important insights for optimizing many-body wave function including the Jastrow correlation factor, which would be of great help for development of highly accurate electronic structure calculations.

19 pages, 8 figures

References in corpus (14)

• Continuum variational and diffusion quantum Monte Carlo calculations
• Jastrow correlation factor for atoms, molecules, and solids
• Full optimization of Jastrow-Slater wave functions with application to the first-row atoms and homonuclear diatomic molecules
• Spectroscopic accuracy directly from quantum chemistry: application to ground and excited states of beryllium dimer
• Transcorrelated coupled cluster methods
• Transcorrelated Density Matrix Renormalization Group
• Improving the accuracy of quantum computational chemistry using the transcorrelated method
• Lie Algebraic Similarity Transformed Hamiltonians for Lattice Model Systems
• Optimizing Jastrow factors for the transcorrelated method
• Correlated Band Structure of a Transition Metal Oxide ZnO Obtained from a Many-Body Wave Function Theory
• A new form of transcorrelated Hamiltonian inspired by range-separated DFT
• Extension of selected configuration interaction for transcorrelated methods
• TC++: First-principles calculation code for solids using the transcorrelated method
• Perturbation Calculation of the Uniform Electron Gas with a Transcorrelated Hamiltonian

Cited by in corpus (3)

• Towards Efficient Quantum Computing for Quantum Chemistry: Reducing Circuit Complexity with Transcorrelated and Adaptive Ansatz Techniques
• Compactification of Determinant Expansions via Transcorrelation
• Scaling up the transcorrelated density matrix renormalization group