Related papers: Inhomogeneous backflow transformations in quantum …
Variational quantum Monte Carlo calculations are reported for the bulk GaAs semiconductor in order to present values for the ground-state energy, the lattice constant, the bulk modulus, and some derived properties. The statistical accuracy…
We provide a both qualitative and quantitative comparison among different approaches aimed to solve the problem of non-linear diffusive acceleration of particles at shocks. In particular, we show that state-of-the-art models (numerical,…
We present a unified theory of the variational Monte Carlo (VMC) and determinant quantum Monte Carlo (DQMC) methods using a novel density matrix formulation of VMC. We introduce an efficient algorithm for VMC to compute correlation…
Variational and diffusion quantum Monte Carlo (VMC and DMC) calculations of the properties of the zero-temperature fermionic gas at unitarity are reported. The ratio of the energy of the interacting to the non-interacting gas for a system…
Finding high-quality trial wave functions for quantum Monte Carlo calculations of light nuclei requires a strong intuition for modeling the interparticle correlations as well as large computational resources for exploring the space of…
We report results of both the Diffusion Quantum Monte Carlo (DMC) and Reptation Quantum Monte Carlo (RMC) methods on the potential energy curve of the helium dimer. We show that it is possible to obtain a highly accurate description of the…
Here, a dichotomy of particles and waves is employed in a quantum Monte Carlo calculation of interacting electrons. Through the creation and propagation of concurrent stochastic ensembles of walkers in physical space and in Hilbert space…
Recent progress in simulation methodologies and in computer power allow first principle simulations of condensed systems with Born-Oppenheimer electronic energies obtained by Quantum Monte Carlo methods. Computing free energies and…
An appropriate iterative scheme for the minimization of the energy, based on the variational Monte Carlo (VMC) technique, is introduced and compared with existing stochastic schemes. We test the various methods for the 1D Heisenberg ring…
We describe a number of strategies for minimizing and calculating accurately the statistical uncertainty in quantum Monte Carlo calculations. We investigate the impact of the sampling algorithm on the efficiency of the variational Monte…
Photovoltaic effect of double quantum dots under nonuniform light field intensity has been studied theoretically. Comparing with the traditional p-n type photovoltaic effect, the inhomogeneous light field provides asymmetric potential…
We describe a simple scheme to perform phonon calculations with quantum Monte Carlo (QMC) methods, and demonstrate it on metallic hydrogen. Because of the energy and length scales of metallic hydrogen, and the statistical noise inherent to…
Efficient and accurate algorithm for partition function, free energy and thermal entropy calculations is of great significance in statistical physics and quantum many-body physics. Here we present an unbiased but low-technical-barrier…
Recent high resolution Compton scattering experiments in lithium have shown significant discrepancies with conventional band theoretical results. We present a pseudopotential quantum Monte Carlo study of electron-electron and electron-ion…
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,…
We propose a new variational Monte Carlo (VMC) method with an energy variance extrapolation for large-scale shell-model calculations. This variational Monte Carlo is a stochastic optimization method with a projected correlated condensed…
Transition probabilities governing the interaction of energy packets and matter are derived that allow Monte Carlo NLTE transfer codes to be constructed without simplifying the treatment of line formation. These probabilities are such that…
In plasma edge simulations, the behavior of neutral particles is often described by a Boltzmann--BGK equation. Solving this kinetic equation and estimating the moments of its solution are essential tasks, typically carried out using Monte…
Recently the general form of a translation-covariant quantum Boltzmann equation has been derived which describes the dynamics of a tracer particle in a quantum gas. We develop a stochastic wave function algorithm that enables full…
When using Hartree-Fock (HF) trial wave functions in quantum Monte Carlo calculations, one faces, in case of HF instabilities, the HF symmetry dilemma in choosing between the symmetry-adapted solution of higher HF energy and symmetry-broken…