Related papers: Variational Monte Carlo and Configurational Intera…
We review the application of lattice QCD techniques, most notably the Hybrid Monte-Carlo (HMC) simulations, to first-principle study of tight-binding models of crystalline solids with strong inter-electron interactions. After providing a…
We use a Monte Carlo approach to study hadron azimuthal angular correlations in high energy proton-proton and central nucleus-nucleus collisions at the BNL Relativistic Heavy Ion Collider (RHIC) energies at mid-rapidity. We build a hadron…
We experimentally probe electron collisions with HC$_3$N in the energy range from 0 to 10 eV with the focus on vibrational excitation and dissociative electron attachment. The vibrational excitation cross sections show a number of…
We studied the possibility of exciton condensation in a strongly correlated bilayer extended Hubbard model using Determinant Quantum Monte Carlo. To model both the onsite repulsion U and the interlayer interaction V we introduced a novel…
Benzene, a hexagonal molecule with formula C$_6$H$_6$, is one of the most important aromatic hydrocarbons. Its structure arises from the $sp^{2}$ hybridization from which three in-plane $\sigma$-bonds are formed. A fourth $\pi$-orbital…
We investigate Monte Carlo energy and variance minimization techniques for optimizing many-body wave functions. Several variants of the basic techniques are studied, including limiting the variations in the weighting factors which arise in…
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…
We study the electronic structure and the magnetic correlations of cyanocobalamin ($C_{63}H_{88}CoN_{14}O_{14}P$) by using the framework of the multi-orbital single-impurity Haldane-Anderson model of a transition metal impurity in a…
One of the long standing problems in quantum chemistry had been the inability to exploit full spatial and spin symmetry of an electronic Hamiltonian belonging to a non-Abelian point group. Here we present a general technique which can…
Polaron and bipolaron formation in the Holstein-Hubbard model with harmonic confinement potential, relevant to quantum dot structures, is investigated in one to three dimensions by means of unbiased quantum Monte Carlo simulations. The…
We study the electronic structure and correlations of vitamin B12 (cyanocobalamine) by using the framework of the multi-orbital single-impurity Haldane-Anderson model of a transition-metal impurity in a semiconductor host. The parameters of…
Monte Carlo calculations of the irreducible particle-particle interaction on a two-leg Hubbard ladder doped near half-filling are reported. As the temperature is lowered, this interaction develops structure in momentum space similar to the…
The smallest fullerene, dodecahedral C20, is studied using a one band Hubbard model parameterized by U/t. Results are obtained using exact diagonalization of matrices with linear dimensions as large as 5.7 x 10^9, supplemented by quantum…
An adaptation of the full configuration interaction quantum Monte Carlo (FCIQMC) method is presented, for correlated electron problems containing heavy elements and the presence of significant relativistic effects. The modified algorithm…
The extended Hubbard Hamiltonian is a widely accepted model for uncovering the effects of strong correlations on the phase diagram of low-dimensional systems, and a variety of theoretical techniques have been applied to it. In this paper…
We used a diffusion Monte Carlo technique to describe the properties of fully-heavy compact arrangements (no dibaryon molecules) including six quarks and no antiquarks within the framewok of a constituent quark model. Only arrangements…
One-dimensional Heisenberg spin 1/2 chains with random ferro- and antiferromagnetic bonds are realized in systems such as $Sr_3 CuPt_{1-x} Ir_x O_6$. We have investigated numerically the thermodynamic properties of a generic random bond…
We use a convolutional restricted Boltzmann machine (CRBM) neural network to construct a variational wave function (WF) for the Hubbard model on a square lattice and study it using the variational Monte Carlo (VMC) method. In the wave…
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…
Hubbard-type models on the hexagonal lattice are of great interest, as they provide realistic descriptions of graphene and other related materials. Hybrid Monte Carlo simulations offer a first-principles approach to study their phase…