Related papers: Many-Electron Trial Wave Functions for Inhomogeneo…
Quantum Monte Carlo simulations of interacting electrons in solids often use Slater-Jastrow trial wave functions. The Jastrow function takes into account correlations between pairs of electrons. In simulations of solids, it is common to use…
A method is presented for the optimization of one-body and inhomogeneous two-body terms in correlated electronic wave functions of Jastrow-Slater type. The most general form of inhomogeneous correlation term which is compatible with crystal…
Clusters of sizes ranging from two to five are studied by variational quantum Monte Carlo techniques. The clusters consist of Ar, Ne and hypothetical lighter (``$1 \over 2$-Ne") atoms. A general form of trial function is developed for which…
Compact and accurate wave functions can be constructed by quantum Monte Carlo methods. Typically, these wave functions consist of a sum of a small number of Slater determinants multiplied by a Jastrow factor. In this paper we study the…
Entanglement properties of the trial many-body wave functions in variational treatments of the transverse Ising model in two, three, and four dimensions are investigated. Based on data for magnetizations and correlation functions generated…
We use simple analytic considerations and a Monte Carlo calculation of nucleons in a box to argue that the use of Jastrow functions as short-range correlators in the commonly employed two-body-cluster approximation causes significant errors…
We study a system of interacting electrons on a one-dimensional quantum ring using exact diagonalization and the variational quantum Monte Carlo method. We examine the accuracy of the Slater-Jastrow -type many-body wave function and compare…
The many-body theory of interacting electrons poses an intrinsically difficult problem that requires simplifying assumptions. For the determination of electronic screening properties of the Coulomb interaction, the Random Phase…
Quantum Monte Carlo (QMC) algorithms have long relied on Jastrow factors to incorporate dynamic correlation into trial wave functions. While Jastrow-type wave functions have been widely employed in real-space algorithms, they have seen…
We propose a Jastrow factor for electron-electron correlations that interpolates between the radial symmetry of the Coulomb interaction at short inter-particle distance and the space-group symmetry of the simulation cell at large…
We investigate in a simple model whether a Jastrow-based approach for a many-body system containing two-body interactions can be exact. By comparison with recent assertions to the contrary, we find that in general the exact wave function is…
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…
For a system with interacting quantum mechanical particles in a one-dimensional harmonic oscillator, a trial wavefunction with simple structure based on the solution of the corresponding two-particle system is suggested and tested…
A method is developed that allows analysis of quantum Monte Carlo simulations to identify errors in trial wave functions. The purpose of this method is to allow for the systematic improvement of variational wave functions by identifying…
The relative energies of different phases or polymorphs of molecular solids can be small, less than a kiloJoule/mol. Reliable description of such energy differences requires high quality treatment of electron correlations, typically beyond…
We present a recently developed projector quantum Monte Carlo method for calculations of electronic structure in systems with spin-orbit interactions. The method solves for many-body eigenstates in the presence of spin-orbit using the…
A form of Jastrow factor is introduced for use in quantum Monte Carlo simulations of finite and periodic systems. Test data are presented for atoms, molecules, and solids, including both all-electron and pseudopotential atoms. We…
We present a simple, robust and efficient method for varying the parameters in a many-body wave function to optimize the expectation value of the energy. The effectiveness of the method is demonstrated by optimizing the parameters in…
Analytical expressions of the one- and two-body terms in the cluster expansion of the charge form factors and densities of the s-p and s-d shell nuclei with N=Z are derived. They depend on the harmonic oscillator parameter b and the…
Several properties of trapped hard sphere bosons are evaluated using variational Monte Carlo techniques. A trial wave function composed of a renormalized single particle Gaussian and a hard sphere Jastrow function for pair correlations is…