The performance of phaseless auxiliary-field quantum Monte Carlo on the ground state electronic energy of benzene

Abstract

The ground state electronic energy of benzene is the focus of a recent blind test by Eriksen and co-workers [arXiv:2008.02678]. In this note, we report the phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) results on the identical problem. We examine trial wavefunctions of the spin-restricted Hartree-Fock (RHF), and complete active space self-consistent field (CASSCF) with an active space of 6-electron and 6-orbital (i.e., CAS(6,6)) form for the cc-pVDZ basis set. ph-AFQMC+RHF deviates from the value where many methods agreed on (i.e., -863 m$E_h$) by -3.1(3) m$E_h$ whereas ph-AFQMC+CAS(6,6) deviates from the same value by -1.3(4) m$E_h$. In addition to this, we report the frozen core correlation energy of ph-AFQMC+RHF in the cc-pVTZ and cc-pVQZ basis sets as well as their complete basis set limit. Our findings highlight the accuracy, flexibility, and scalability of ph-AFQMC with simple trial wavefunctions.

References in corpus (30)

• Stripe order in the underdoped region of the two-dimensional Hubbard model
• Solutions of the Two Dimensional Hubbard Model: Benchmarks and Results from a Wide Range of Numerical Algorithms
• Quantum Monte Carlo method using phase-free random walks with Slater determinants
• Absence of superconductivity in the pure two-dimensional Hubbard model
• QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids
• Towards the solution of the many-electron problem in real materials: equation of state of the hydrogen chain with state-of-the-art many-body methods
• Ab initio computations of molecular systems by the auxiliary-field quantum Monte Carlo method
• QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion Quantum Monte Carlo
• Ground-state properties of the hydrogen chain: insulator-to-metal transition, dimerization, and magnetic phases
• On Achieving High Accuracy in Quantum Chemical Calculations of 3d Transition Metal Systems: A Comparison of Auxiliary-Field Quantum Monte Carlo with Coupled Cluster, Density Functional Theory, and Experiment for Diatomic Molecules
• Direct comparison of many-body methods for realistic electronic Hamiltonians
• Phaseless auxiliary-field quantum Monte Carlo calculations with planewaves and pseudopotentials--applications to atoms and molecules
• Efficient ab initio auxiliary-field quantum Monte Carlo calculations in Gaussian bases via low-rank tensor decomposition
• Eliminating spin contamination in auxiliary-field quantum Monte Carlo: realistic potential energy curve of F2
• Issues and Observations on Applications of the Constrained-Path Monte Carlo Method to Many-Fermion Systems
• Singlet-Triplet Energy Gaps of Organic Biradicals and Polyacenes with Auxiliary-Field Quantum Monte Carlo
• Overcoming the Memory Bottleneck in Auxiliary Field Quantum Monte Carlo Simulations with Interpolative Separable Density Fitting
• An Auxiliary-Field Quantum Monte Carlo Study of the Chromium Dimer
• Phaseless Auxiliary-Field Quantum Monte Carlo on Graphical Processing Units
• Computation of ground-state properties in molecular systems: back-propagation with auxiliary-field quantum Monte Carlo
• Ab Initio Finite Temperature Auxiliary Field Quantum Monte Carlo
• Utilizing Essential Symmetry Breaking in Auxiliary-Field Quantum Monte Carlo: Application to the Spin Gaps of the C${}_{36}$ Fullerene and an Iron Porphyrin Model Complex
• Auxiliary-field quantum Monte Carlo study of TiO and MnO molecules
• Accelerating Auxiliary-Field Quantum Monte Carlo Simulations of Solids with Graphical Processing Unit
• Accurate Predictions of Electron Binding Energies of Dipole-Bound Anions via Quantum Monte Carlo Methods
• Calculation of interatomic forces and optimization of molecular geometry with auxiliary-field quantum Monte Carlo
• Auxiliary-field quantum Monte Carlo calculations of the structural properties of nickel oxide
• Hamiltonian symmetries in auxiliary-field quantum Monte Carlo calculations for electronic structure
• Stochastic Resolution-of-the-Identity Auxiliary-Field Quantum Monte Carlo: Scaling Reduction without Overhead
• Unveiling the Finite Temperature Physics of Hydrogen Chains via Auxiliary Field Quantum Monte Carlo

Cited by in corpus (15)

• The Ground State Electronic Energy of Benzene
• The Shape of Full Configuration Interaction to Come
• A Phaseless Auxiliary-Field Quantum Monte Carlo Perspective on the Uniform Electron Gas at Finite Temperatures: Issues, Observations, and Benchmark Study
• The performance of CIPSI on the ground state electronic energy of benzene
• Matrix product states with large sites
• Accurate full configuration interaction correlation energy estimates for five- and six-membered rings
• Benchmark Phaseless Auxiliary-Field Quantum Monte Carlo Method for Small Molecules
• Spectral Functions from Auxiliary-Field Quantum Monte Carlo without Analytic Continuation: The Extended Koopmans' Theorem Approach
• Hybrid Auxiliary Field Quantum Monte Carlo for Molecular Systems
• Rationale for the Extrapolation Procedure in Selected Configuration Interaction
• Toward an accurate equation of state and B1-B2 phase boundary for magnesium oxide to TPa pressures and eV temperatures
• Self-Refinement of Auxiliary-Field Quantum Monte Carlo via Non-Orthogonal Configuration Interaction
• Fixed and partial-node approximations in Slater determinant space for molecules
• Efficient Auxiliary-Field Quantum Monte Carlo using Isometric Tensor Hypercontraction
• Taming the sign problem in auxiliary field quantum Monte Carlo using accurate trial wave functions