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We present a framework of an auxiliary field quantum Monte Carlo (QMC) method for multi-orbital Hubbard models. Our formulation can be applied to a Hamiltonian which includes terms for on-site Coulomb interaction for both intra- and…

Strongly Correlated Electrons · Physics 2009-10-30 Yukitoshi Motome , Masatoshi Imada

We report microcanonical Monte Carlo simulations of melting and superheating of a generic, Lennard-Jones system starting from the crystalline phase. The isochoric curve, the melting temperature $T_m$ and the critical superheating…

Statistical Mechanics · Physics 2017-03-20 Sergio Davis , Gonzalo Gutiérrez

We develop a quantum Monte Carlo method for many fermions that allows the use of any one-particle basis. It projects out the ground state by random walks in the space of Slater determinants. An approximate approach is formulated to control…

Condensed Matter · Physics 2009-02-20 Shiwei Zhang , Henry Krakauer

We review quantum Monte Carlo methods for dealing with large shell model problems. These methods reduce the imaginary-time many-body evolution operator to a coherent superposition of one-body evolutions in fluctuating one-body fields; the…

Nuclear Theory · Physics 2009-10-30 S. E. Koonin , D. J. Dean , K. Langanke

We describe a Monte Carlo scheme which, in a single simulation, yields a measurement of the chemical potential of a crystalline solid. Within the isobaric ensemble, this immediately provides an estimate of the system free energy, with…

Statistical Mechanics · Physics 2015-06-11 Nigel B. Wilding , Peter Sollich

Monte Carlo methods are used to study the phase transition in ammonium chloride from the orientationally ordered $\delta$ phase to the orientationally disordered $\gamma$ phase. An effective pair potential is used to model the interaction…

chem-ph · Physics 2008-02-03 Robert Q. Topper , David L. Freeman

Monte Carlo simulation is an essential component of experimental particle physics in all the phases of its life-cycle: the investigation of the physics reach of detector concepts, the design of facilities and detectors, the development and…

Computational Physics · Physics 2012-08-02 Maria Grazia Pia , Georg Weidenspointner

The Diffusion Monte Carlo method with constant number of walkers, also called Stochastic Reconfiguration as well as Sequential Monte Carlo, is a widely used Monte Carlo methodology for computing the ground-state energy and wave function of…

Statistics Theory · Mathematics 2024-12-09 Michel Caffarel , Pierre del Moral , Luc de Montella

Random batch algorithms are constructed for quantum Monte Carlo simulations. The main objective is to alleviate the computational cost associated with the calculations of two-body interactions, including the pairwise interactions in the…

Computational Physics · Physics 2020-09-01 Shi Jin , Xiantao Li

A brief introduction to the technique of Monte Carlo simulations in statistical physics is presented. The topics covered include statistical ensembles random and pseudo random numbers, random sampling techniques, importance sampling, Markov…

Statistical Mechanics · Physics 2016-08-31 K. P. N. Murthy

In this Thesis, we report a detailed study of the ground-state properties of a set of quantum few- and many-body systems in one and two dimensions with different types of interactions by using Quantum Monte Carlo methods. Nevertheless, the…

Quantum Gases · Physics 2021-04-28 G. Guijarro

This is a book chapter soon to appear (2002) in the "Handbook for Numerical Analysis" volume dedicated to "Computational Chemistry" edited by Claude Le Bris. The series editors are P.G. Ciarlet and J. L. Lions. [North Holland/Elservier].…

Strongly Correlated Electrons · Physics 2007-05-23 Alán Aspuru-Guzik , William A. Lester

We extend the Worldline Monte Carlo approach to computationally simulating the Feynman path integral of non-relativistic multi-particle quantum-mechanical systems. We show how to generate an arbitrary number of worldlines distributed…

We report the application of the Monte Carlo simulation to phase separation dynamics. First, we deal with the phase separation under shear flow. The thermal effect on the phase separation is discussed, and the anisotropic growth exponents…

Statistical Mechanics · Physics 2015-06-25 Yutaka Okabe , Tsukasa Miyajima , Toshiro Ito , Toshihiro Kawakatsu

A simple Monte Carlo procedure is described for simulating the multiple scattering and absorption of electrons with the incident energy in the range 1-50 keV moving through a slab of uniformly distributed material of given atomic number,…

Materials Science · Physics 2007-05-23 Nima Ghal-eh , Mohammad Farhad Rahimi , Mehrnoush Manouchehri

Efficient and accurate algorithm for partition function, free energy and thermal entropy calculations is of great significance in statistical physics and quantum many-body physics. Here we present an unbiased but low-technical-barrier…

Statistical Mechanics · Physics 2024-11-19 Yi-Ming Ding , Jun-Song Sun , Nvsen Ma , Gaopei Pan , Chen Cheng , Zheng Yan

In this paper we develop a direct simulation Monte Carlo (DSMC) method for simulating highly nonequilibrium dynamics of nearly degenerate ultra-cold gases. We show that our method can simulate the high-energy collision of two thermal clouds…

Quantum Gases · Physics 2012-10-16 A. C. J. Wade , D. Baillie , P. B. Blakie

An ultracold Fermi gas with a zero-range attractive potential in the unitary limit is investigated using variational and diffusion Monte Carlo methods. Previous calculations have used a finite range interactions and extrapolate the results…

Quantum Gases · Physics 2015-06-23 Renato Pessoa , S. A. Vitiello , K. E. Schmidt

We discuss finite temperature quantum Monte Carlo methods in the framework of the interacting nuclear shell model. The methods are based on a representation of the imaginary-time many-body propagator as a superposition of one-body…

Nuclear Theory · Physics 2009-11-06 Y. Alhassid

We present a simple approach to the fixed phase method in Quantum Monte Carlo. This applies to electrons in molecules and electron gas and is straightforwardly extended to the Schr\"odinger equation with magnetic field.

Computational Physics · Physics 2018-02-01 F. Delyon , B. Bernu
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