相关论文: Atomization of correlated molecular-hydrogen chain…

We analyze the pressure-induced metal-insulator transition in a two-dimensional vertical stack of $H_2$ molecules in x-y plane, and show that it represents a striking example of the Mott-Hubbard-type transition. Our combined exact…

We present an extension of constrained-path auxiliary-field quantum Monte Carlo (CP-AFQMC) for the treatment of correlated electronic systems coupled to phonons. The algorithm follows the standard CP-AFQMC approach for description of the…

We discuss physical properties of strongly correlated electron states for a linear chain obtained with the help of the recently proposed new method combining the exact diagonalization in the Fock space with an ab initio readjustment of the…

We perform Monte Carlo simulations to study the elastic properties of the helix-coil worm-like chain model of alpha-helical polypeptides. In this model the secondary structure enters as a scalar (Ising like) variable that controls the local…

The self-healing diffusion Monte Carlo algorithm (SHDMC) [Phys. Rev. B {\bf 79}, 195117 (2009), {\it ibid.} {\bf 80}, 125110 (2009)] is shown to be an accurate and robust method for calculating the ground state of atoms and molecules. By…

The need to calibrate increasingly complex statistical models requires a persistent effort for further advances on available, computationally intensive Monte Carlo methods. We study here an advanced version of familiar Markov Chain Monte…

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…

We propose a new variational Monte Carlo (VMC) approach based on the Krylov subspace for large-scale shell-model calculations. A random walker in the VMC is formulated with the $M$-scheme representation, and samples a small number of…

Using grand canonical Quantum Monte Carlo (QMC) simulations combined with Maximum Entropy analytic continuation, as well as analytical methods, we examine the one- and two-particle dynamical properties of the Hubbard model on two coupled…

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 study evolution of a quantum particle in a harmonic potential whose position and momentum are repeatedly monitored. A back-action of measuring devices is accounted for. Our model utilizes a generalized measurement corresponding to the…

Many body trial wave functions are the key ingredient for accurate Quantum Monte Carlo estimates of total electronic energies in many electron systems. In the Coupled Electron-Ion Monte Carlo method, the accuracy of the trial function must…

The study of ground-state properties of the Fermi-Hubbard model is a long-lasting task in the research of strongly correlated systems. Owing to the exponentially growing complexity of the system, a quantitative analysis usually demands high…

The optimization of neural wave functions in variational Monte Carlo crucially relies on a robust convergence criterion. While the energy variance is theoretically a definitive measure, its practical application as a primary convergence…

The Hamiltonian Monte Carlo (HMC) algorithm is a powerful Markov Chain Monte Carlo (MCMC) method that uses Hamiltonian dynamics to generate samples from a target distribution. To fully exploit its potential, we must understand how…

Brute-force simulations for dynamics on very large networks are quite expensive. While phenomenological treatments may capture some macroscopic properties, they often ignore important microscopic details. Fortunately, one may be only…

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…

An interacting lattice model describing the subspace spanned by a set of strongly-correlated bands is rigorously coupled to density functional theory to enable ab initio calculations of geometric and topological material properties. The…

We present a modification to variational Monte Carlo's linear method optimization scheme that addresses a critical memory bottleneck while maintaining compatibility with both the traditional ground state variational principle and our…

We use a mean-field (Hartree-like) approach to study the conductance of a strongly localized electron system in two dimensions. We find a crossover between a regime where Coulomb interactions modify the conductance significantly to a regime…