Quantum Monte Carlo study of the first-row atoms and ions

Abstract

Quantum Monte Carlo calculations of the first-row atoms Li-Ne and their singly-positively-charged ions are reported. Multi-determinant-Jastrow-backflow trial wave functions are used which recover more than 98% of the correlation energy at the Variational Monte Carlo (VMC) level and more than 99% of the correlation energy at the Diffusion Monte Carlo (DMC) level for both the atoms and ions. We obtain the first ionization potentials to chemical accuracy. We also report scalar relativistic corrections to the energies, mass-polarization terms, and one- and two-electron expectation values.

19 pages, 4 figures

References in corpus (9)

• Continuum variational and diffusion quantum Monte Carlo calculations
• Jastrow correlation factor for atoms, molecules, and solids
• Inhomogeneous backflow transformations in quantum Monte Carlo calculations
• Relativistic, QED, and finite nuclear mass corrections for low-lying states of Li and Be${}^{+}$
• Resonating valence bond wave function with molecular orbitals: Application to first-row molecules
• All-electron quantum Monte Carlo calculations for the noble gas atoms He to Xe
• Strategies for improving the efficiency of quantum Monte Carlo calculations
• Quantum Monte Carlo study of the Ne atom and the Ne+ ion
• Optimum and efficient sampling for variational quantum Monte Carlo

Cited by in corpus (20)

• Deep neural network solution of the electronic Schrödinger equation
• Ab-Initio Solution of the Many-Electron Schrödinger Equation with Deep Neural Networks
• QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids
• Multi-Determinant Wave-functions in Quantum Monte Carlo
• Strong electronic correlation in the Hydrogen chain: a variational Monte Carlo study
• Framework for constructing generic Jastrow correlation factors
• A new scheme for fixed node diffusion quantum Monte Carlo with pseudopotentials: improving reproducibility and reducing the trial-wave-function bias
• Beyond the Born-Oppenheimer approximation with quantum Monte Carlo
• A theoretical study of the C- 4So_3/2 and 2Do_{3/2,5/2} bound states and C ground configuration: fine and hyperfine structures, isotope shifts and transition probabilities
• Correlation energies of the high-density spin-polarized electron gas to meV accuracy
• Accurate barrier heights using diffusion Monte Carlo
• Orbital-dependent backflow wave functions for real-space quantum Monte Carlo
• A tail-regression estimator for heavy-tailed distributions of known tail indices and its application to continuum quantum Monte Carlo data
• How Large are Nonadiabatic Effects in Atomic and Diatomic Systems?
• Simulations of state-of-the-art fermionic neural network wave functions with diffusion Monte Carlo
• Compression algorithm for multi-determinant wave functions
• A brief introduction to the diffusion Monte Carlo method and the fixed-node approximation
• Energy difference between the lowest doublet and quartet states states of the boron atom
• Beyond single-reference fixed-node approximation in ab initio Diffusion Monte Carlo using antisymmetrized geminal power applied to systems with hundreds of electrons
• Multi-body wave function of ground and low-lying excited states using unornamented deep neural networks