Related papers: Pfaffian pairing wave functions in electronic stru…
We present efficient algorithms for using selected configuration interaction (sCI) trial wave functions in phaseless auxiliary field quantum Monte Carlo (ph-AFQMC). These advancements, geared towards optimizing computational performance for…
Developing accurate numerical methods for strongly interacting fermions is crucial for improving our understanding of various quantum many-body phenomena, especially unconventional superconductivity. Recently, neural quantum states have…
We present a formulation of the Constrained Path Monte Carlo (CPMC) method for fermions that uses trial wave-functions that include many-body effects. This new formulation allows us to implement a whole family of generalized mean-field…
Many strongly correlated states, such as those arising in the fractional quantum Hall effect and spin liquids, are described by wave functions obtained by dividing particles into multiple clusters, constructing a readily evaluable wave…
By use of a special wave function derived from similarly transformed propagators, this work shows that the energy of a thousand spin-balanced fermions in a three-dimensional harmonic potential can be accurately computed using the Monte…
We use a variational Monte Carlo algorithm to solve the electronic structure of two-dimensional semiconductor quantum dots in external magnetic field. We present accurate many-body wave functions for the system in various magnetic field…
In this study we present an optimization method based on the quantum Monte Carlo diagonalization for many-fermion systems. Using the Hubbard-Stratonovich transformation, employed to decompose the interactions in terms of auxiliary fields,…
We propose to quantify the "correlation" inherent in a many-electron (or many-fermion) wavefunction by comparing it to the unique uncorrelated state that has the same single-particle density operator as it does.
This paper investigates Monte Carlo techniques for construction of compact wavefunctions for the internal atomic motion of the D3O+ ion. The polarization force field models of Stillinger, et al and of Ojamae, et al. were used. Initial pair…
We present a technique for optimizing hundreds of thousands of variational parameters in variational quantum Monte Carlo. By introducing iterative Krylov subspace solvers and by multiplying by the Hamiltonian and overlap matrices as they…
Point defects are of interest for many applications, from quantum sensing to modifying bulk properties of materials. Because of their localized orbitals, the electronic states are often strongly correlated, which has led to a proliferation…
A recently developed Quantum Monte Carlo algorithm based on the stochastic evolution of Hartree-Fock states has been applied to compute the static correlation functions of a one-dimensional model of attractively interacting two component…
We present the first Green's function Monte Carlo calculations of light nuclei with nuclear interactions derived from chiral effective field theory up to next-to-next-to-leading order. Up to this order, the interactions can be constructed…
Diffusion quantum Monte Carlo calculations with partial and full optimization of the guide function are carried out for the dissociation of the FeS molecule. For the first time, quantum Monte Carlo orbital optimization for transition metal…
We propose trial wave functions for quasiparticle and exciton excitations of the Moore-Read Pfaffian fractional quantum Hall states, both for bosons and for fermions, and study these numerically. Our construction of trial wave functions…
The dissociation energies of four transition metal dimers are determined using diffusion Monte Carlo. The Jastrow, CI, and molecular orbital parameters of the wave function are both partially and fully optimized with respect to the…
The implementation and reliability of a quadratic diffusion Monte Carlo method for the study of ground-state properties of atoms are discussed. We show in the simple yet non-trivial calculation of the binding energy of the Li atom that the…
We give a prescription for finding optimized correlation functions for the extraction of the gap to the first excited state within quantum Monte Carlo simulations. We demonstrate that optimized correlation functions provide a more accurate…
We present high-accuracy correlated calculations of small Si$_x$H$_y$ molecular systems both in the ground and excited states. We employ quantum Monte Carlo (QMC) together with a variety of many-body wave function approaches based on basis…
We numerically assess model wave functions for the recently proposed particle-hole-symmetric Pfaffian (`PH-Pfaffian') topological order, a phase consistent with the recently reported thermal Hall conductance [Banerjee et al., Nature 559,…