Related papers: Optimization of Gutzwiller Wavefunctions in Quantu…
We study a system of electrons on a one-dimensional lattice, interacting through the long range Coulomb forces, by means of a variational technique which is the strong coupling analog of the Gutzwiller approach. The problem is thus the…
A method is introduced to optimize excited state trial wave functions. The method is applied to ground and vibrationally excited states of bosonic van der Waals clusters of upto seven particles. Employing optimized trial wavefunctions with…
We propose a framework for the design and analysis of optimization algorithms in variational quantum Monte Carlo, drawing on geometric insights into the corresponding function space. The framework translates infinite-dimensional…
The Gutzwiller variational wave function is shown to correspond to a particular disentanglement of the thermal evolution operator, and to be physically consistent only in the temperature range U<<kT<<E_F, the Fermi energy of the…
We propose a variational wavefunction containing parameters to tune the probabilities of all the possible onsite configurations for the periodic Anderson model. We call it the full onsite-correlation wavefunction (FOWF). This is a simple…
We develop a diagrammatic method for the evaluation of general multi-band Gutzwiller wave functions in finite dimensions. Our approach provides a systematic improvement of the widely used Gutzwiller approximation. As a first application we…
We study the efficiency, precision and accuracy of all-electron variational and diffusion quantum Monte Carlo calculations using Slater basis sets. Starting from wave functions generated by Hartree-Fock and density functional theory, we…
In the present paper, we propose an efficient numerical scheme for Gutzwiller method for multi-band Hubbard models with general onsite Coulomb interaction. Following the basic idea of Deng et al. [Phys. Rev. B 79, 075114 (2009)] and…
Quantum mechanical scalar particle with polarizability is considered in the presence of the Coulomb field. Separation of variables is performed with the use of Wigner $D$-functions, the radial system of 15 equations is reduced to a single…
We report diffusion quantum Monte Carlo calculations of three-dimensional Wigner crystals in the density range r_s=100-150. We have tested different types of orbital for use in the approximate wave functions but none improve upon the simple…
The accuracy and efficiency of ab-initio quantum Monte Carlo (QMC) algorithms benefits greatly from compact variational trial wave functions that accurately reproduce ground state properties of a system. We investigate the possibility of…
Many quantum many-body wavefunctions, such as Jastrow-Slater, tensor network, and neural quantum states, are studied with the variational Monte Carlo technique, where stochastic optimization is usually performed to obtain a faithful…
Molecular calculations in quantum Monte Carlo frequently employ a mixed basis consisting of contracted and primitive Gaussian functions. While standard basis sets of varying size and accuracy are available in the literature, we demonstrate…
Variational (Rayleigh-Ritz) methods are applied to local quantum field theory. For scalar theories the wave functional is parametrized in the form of a superposition of Gaussians and the expectation value of the Hamiltonian is expressed in…
We review the recently proposed extension of the Gutzwiller approximation, M. Schiro' and M. Fabrizio, Phys. Rev. Lett. 105, 076401 (2010), designed to describe the out-of-equilibrium time-evolution of a Gutzwiller-type variational wave…
Monte Carlo methods play a central role in particle physics, where they are indispensable for simulating scattering processes, modeling detector responses, and performing multi-dimensional integrals. However, traditional Monte Carlo methods…
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 give a comprehensive introduction into a diagrammatic method that allows for the evaluation of Gutzwiller wave functions in finite spatial dimensions. We discuss in detail some numerical schemes that turned out to be useful in the…
Partially-projected Gutzwiller variational wavefunctions are used to describe the ground state of disordered interacting systems of fermions. We compare several different variational ground states with the exact ground state for disordered…
Localized Wannier functions provide an efficient and intuitive means by which to compute dielectric properties from first principles. They are most commonly constructed in a post-processing step, following total-energy minimization.…