Related papers: Time-dependent linear-response variational Monte C…
Variational Monte Carlo (VMC) is an approach for computing ground-state wavefunctions that has recently become more powerful due to the introduction of neural network-based wavefunction parametrizations. However, efficiently training neural…
We revisit the accuracy of the variational Monte Carlo (VMC) method by taking an example of ground state properties for the one-dimensional Hubbard model. We start from the variational wave functions with the Gutzwiller and long-range…
Obtaining accurate solutions to the Schr\"odinger equation is the key challenge in computational quantum chemistry. Deep-learning-based Variational Monte Carlo (DL-VMC) has recently outperformed conventional approaches in terms of accuracy,…
In the regime where traditional approaches to electronic structure cannot afford to achieve accurate energy differences via exhaustive wave function flexibility, rigorous approaches to balancing different states' accuracies become…
Neural network parametrizations have increasingly been used to represent the ground and excited states in variational Monte Carlo (VMC) with promising results. However, traditional VMC methods only optimize the wave function in regions of…
We propose a new variational Monte Carlo (VMC) approach based on the Krylov subspace for large-scale shell-model calculations. A random walker in the VMC is formulated with the $M$-scheme representation, and samples a small number of…
We investigate two kinds of extensions for the variational Monte Carlo (VMC) method with the Pfaffian in the nuclear shell-model calculations. One is the extension to odd-mass nuclei, for which we find a new Pfaffian expression of the VMC…
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…
Quantum Monte Carlo (QMC) techniques are used to calculate the one-body density matrix and excitation energies for the valence electrons of bulk silicon. The one-body density matrix and energies are obtained from a Slater-Jastrow wave…
By Using the variational Monte Carlo (VMC) method, we calculate the 1s{\sigma}_g state energies, the dissociation energies and the binding energies of the hydrogen molecule and its molecular ion in the presence of an aligned magnetic field…
Variational and diffusion quantum Monte Carlo (VMC and DMC) methods with Slater-Jastrow-backflow trial wave functions are used to study the spin-polarized three-dimensional uniform electron fluid. We report ground state VMC and DMC energies…
We investigate the use of different variational principles in quantum Monte Carlo, namely energy and variance minimization, prompted by the interest in the robust and accurate estimate of electronic excited states. For two prototypical,…
Modern quantum Monte Carlo (QMC) methods often capture electron correlation through both explicitly correlating Jastrow factors and small to mid-sized configuration interaction (CI) expansions. Here, we study the additional optimization…
Quantum Monte Carlo methods have proven to predict atomic and bulk properties of light and non-light elements with high accuracy. Here we report on the first variational quantum Monte Carlo (VMC) calculations for solid surfaces. Taking the…
We discuss electronic properties and their evolution for the linear chain of $H_2$ molecules in the presence of a uniform external force $f$ acting along the chain. The system is described by an extended Hubbard model within a fully…
We employ quantum Monte Carlo to obtain chemically accurate vertical and adiabatic excitation energies, and equilibrium excited-state structures for the small, yet challenging, formaldehyde and thioformaldehyde molecules. A key ingredient…
Variational wave functions used in the variational Monte Carlo (VMC) method are extensively improved to overcome the biases coming from the assumed variational form of the wave functions. We construct a highly generalized variational form…
In this work, we introduce three algorithmic improvements to reduce the cost and improve the scaling of orbital space variational Monte Carlo (VMC). First, we show that by appropriately screening the one- and two-electron integrals of the…
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…
Variational approaches, such as variational Monte Carlo (VMC) or the variational quantum eigensolver (VQE), are powerful techniques to tackle the ground-state many-electron problem. Often, the family of variational states is not invariant…