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Quantum Monte Carlo (QMC) methods can very accurately compute ground state properties of quantum systems. We applied these methods to a system of boson hard spheres to get exact, infinite system size results for the ground state at several…

Computational Physics · Physics 2016-09-08 Mark Dewing

The Metropolis implementation of the Monte Carlo algorithm has been developed to study the equilibrium thermodynamics of many-body systems. Choosing small trial moves, the trajectories obtained applying this algorithm agree with those…

Other Quantitative Biology · Quantitative Biology 2009-11-13 G. Tiana , L. Sutto , R. A. Broglia

Molecules like water have vibrational modes with a zero-point energy well above room temperature. As a consequence, classical molecular dynamics simulations of their liquids largely underestimate the energy of modes with a higher zero-point…

Statistical Mechanics · Physics 2013-05-08 Sriram Ganeshan , Rafael Ramírez , M. V. Fernández-Serra

We present a Quantum Monte Carlo (QMC) study, based on the Langevin equation, of a Hamiltonian describing electrons coupled to phonon degrees of freedom. The bosonic part of the action helps control the variation of the field in imaginary…

Strongly Correlated Electrons · Physics 2019-01-16 G. G. Batrouni , Richard T. Scalettar

We describe how the fast quasi-centroid molecular dynamics (f-QCMD) method can be applied to condensed phase systems by approximating the quasi-centroid potential of mean force as a sum of inter- and intra-molecular corrections to the…

Chemical Physics · Physics 2023-10-20 Joseph E. Lawrence , Annina Z. Lieberherr , Theo Fletcher , David E. Manolopoulos

We presents a fully quantal version of the Langevin model for the total rate of exoergic ion-molecule reactions or inelastic processes. The model, which is derived from a rigorous multichannel quantum-defect formulation of bimolecular…

Chemical Physics · Physics 2011-06-28 Bo Gao

This paper presents a systematic study of the application of convolutional neural networks (CNNs) as an efficient and versatile tool for the analysis of critical and low-temperature phase states in spin system models. The problem of…

Computational Physics · Physics 2025-12-09 Dmitrii Kapitan , Pavel Ovchinnikov , Konstantin Soldatov , Petr Andriushchenko , Vitalii Kapitan

Trace estimators allow to approximate thermodynamic equilibrium observables with astonishing accuracy. A prominent representative is the finite-temperature Lanczos method (FTLM) which relies on a Krylov space expansion of the exponential…

Strongly Correlated Electrons · Physics 2021-12-07 H. Schlüter , F. Gayk , H. -J. Schmidt , A. Honecker , J. Schnack

The density matrix quantum Monte Carlo (DMQMC) set of methods stochastically samples the exact $N$-body density matrix for interacting electrons at finite temperature. We introduce a simple modification to the interaction picture DMQMC…

Chemical Physics · Physics 2022-05-25 William Van Benschoten , James J. Shepherd

This work presents a systematic methodology for describing the transient dynamics of coarse-grained molecular systems inferred from all-atom simulated data. We suggest Langevin-type dynamics where the coarse-grained interaction potential…

Numerical Analysis · Mathematics 2023-09-22 G. Baxevani , V. Harmandaris , E. Kalligiannaki , I. Tsantili

The three-dimensional XY model is studied at finite chemical potential using complex Langevin dynamics. An adaptive stepsize algorithm is implemented to cure the problem of runaway solutions that appears when using a constant stepsize. The…

High Energy Physics - Lattice · Physics 2011-01-27 Gert Aarts , Frank A. James

The complex Langevin method is extended to full QCD at non-zero chemical potential. The use of gauge cooling stabilizes the simulations at small enough lattice spacings. At large fermion mass the results are compared to the HQCD approach,…

High Energy Physics - Lattice · Physics 2014-03-19 Denes Sexty

Particles and fields are standard components in numerical simulations like transport simulations in nuclear physics and have very well understood dynamics. Still, a common problem is the interaction between particles and fields due to their…

High Energy Physics - Phenomenology · Physics 2015-04-16 Christian Wesp , Hendrik van Hees , Alex Meistrenko , Carsten Greiner

NJL-type effective models represent a low-energy realization of QCD and incorporate pertinent aspects such as chiral symmetry and its spontaneous breaking, the center symmetry in the heavy-quark limit as well as the axial anomaly. One such…

High Energy Physics - Phenomenology · Physics 2010-11-01 Jochen Wambach , Bernd-Jochen Schaefer , Mathias Wagner

We first test the Complex Langevin method (CLE) on various simple models. We then introduce the method of Gauge Cooling to control the dynamics of the process and ensure thin distributions in the imaginary direction. We finally apply CLE…

High Energy Physics - Lattice · Physics 2013-10-29 Gert Aarts , Lorenzo Bongiovanni , Erhard Seiler , Denes Sexty , Ion-Olimpiu Stamatescu

Quantum Monte Carlo methods are powerful tools for studying quantum many-body systems but face difficulties in accessing excited states and in treating sign problems. We present a continuous-time path-integral Monte Carlo method for…

Strongly Correlated Electrons · Physics 2025-12-16 Abhishek Karna , Hansen S. Wu , Shailesh Chandrasekharan , Ribhu K. Kaul

We continue our simulations of lattice QCD at finite quark-number chemical potential, $\mu$, using the complex-Langevin equation (CLE) with gauge-cooling and adaptive updating. The CLE is used because QCD at finite finite $\mu$ has a…

High Energy Physics - Lattice · Physics 2019-10-28 D. K. Sinclair , J. B. Kogut

We introduce a new framework for perturbatively computing equilibrium thermodynamic properties of cosmological phase transitions to high loop orders, using the full four-dimensional resummed thermal effective potential and avoiding the…

High Energy Physics - Phenomenology · Physics 2025-07-10 Pablo Navarrete , Risto Paatelainen , Kaapo Seppänen , Tuomas V. I. Tenkanen

M. Porto (Phys. Rev. E 63 (2001) 030102) suggested a system consisting of Coulomb interacting particles, forming a linear track and a rotor, and working as a molecular motor. Newton equations with damping for the rotor coordinate on the…

Statistical Mechanics · Physics 2009-11-07 J. Bok , V. Capek

We present an approach to extend plasma transport theory into the Warm Dense Matter (WDM) regime characterized by moderate Coulomb coupling and electron degeneracy. It is based on a recently proposed closure of the BBGKY hierarchy that…

Plasma Physics · Physics 2020-01-31 Shane Rightley , Scott D. Baalrud