GPU-specific algorithms for improved solute sampling in grand canonical Monte Carlo simulations.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of computational chemistry"
DOI: 10.1002/jcc.27121
Abstract: The Grand Canonical Monte Carlo (GCMC) ensemble defined by the excess chemical potential, μex , volume, and temperature, in the context of molecular simulations allows for variations in the number of particles in the system.… read more here.
Keywords: gcmc; grand canonical; canonical monte; monte carlo ... See more keywords
On the conversion of the confined ideal gas distribution between the canonical and the grand canonical ensembles
Sign Up to like & getrecommendations! Published in 2021 at "Fluid Phase Equilibria"
DOI: 10.1016/j.fluid.2021.112962
Abstract: Abstract In this short communication, we show that the analytical solution for the single-particle density of a confined ideal gas within the grand canonical ensemble can be derived from its correlate within the canonical ensemble,… read more here.
Keywords: conversion confined; gas distribution; confined ideal; ideal gas ... See more keywords
Entanglement entropy and phase portrait of f(R)-AdS black holes in the grand canonical ensemble
Sign Up to like & getrecommendations! Published in 2019 at "Nuclear Physics B"
DOI: 10.1016/j.nuclphysb.2018.11.010
Abstract: Abstract In this work, we investigate the thermodynamical behavior of charged AdS black holes from f ( R ) gravity corrections with a constant Ricci scalar curvature in the grand-canonical ensemble. Using the holographic entanglement… read more here.
Keywords: black holes; ads black; grand canonical; entanglement entropy ... See more keywords
Grand Canonical Ensemble Approaches in CP2K for Modeling Electrochemistry at Constant Electrode Potentials.
Sign Up to like & getrecommendations! Published in 2024 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.4c00671
Abstract: In electrochemical experiments, the number of electrons of the electrode immersed in the electrolyte is usually variable. Additionally, the numbers of adsorbed substances on the surface of the electrode, the solvent molecules, and counter charge… read more here.
Keywords: phys; ensemble approaches; canonical ensemble; electrode ... See more keywords
Grand-Canonical Equivariant Neural Potentials for Electrochemical Interfaces.
Sign Up to like & getrecommendations! Published in 2025 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.5c01381
Abstract: Electrochemical reactions under constant potential underpin critical processes in energy storage, catalysis, and corrosion but remain challenging to model owing to the voltage insensitivity of conventional machine learning potentials. The lack of a unified framework… read more here.
Keywords: electrochemical interfaces; canonical equivariant; potentials electrochemical; equivariant neural ... See more keywords
Probing nuclear quantum effects in electrocatalysis via a machine-learning enhanced grand canonical constant potential approach
Sign Up to like & getrecommendations! Published in 2025 at "Nature Communications"
DOI: 10.1038/s41467-025-58871-7
Abstract: Proton-coupled electron transfer (PCET) is the key step for energy conversion in electrocatalysis. Atomic-scale simulation acts as an indispensable tool to provide a microscopic understanding of PCET. However, consideration of the quantum nature of transferring… read more here.
Keywords: canonical constant; constant potential; nuclear quantum; grand canonical ... See more keywords
Phase structures and transitions of quintessence surrounding RN black holes in a grand canonical ensemble *
Sign Up to like & getrecommendations! Published in 2021 at "Chinese Physics C"
DOI: 10.1088/1674-1137/abf6c4
Abstract: Abstract Considering a grand canonical ensemble, we study the phase structures and transitions of RN black holes surrounded by quintessence dark energy on two different boundary conditions, namely AdS space and a Dirichlet wall. For… read more here.
Keywords: phase; space; phase structures; grand canonical ... See more keywords
Efficient method for grand-canonical twist averaging in quantum Monte Carlo calculations
Sign Up to like & getrecommendations! Published in 2019 at "Physical Review B"
DOI: 10.1103/physrevb.100.245142
Abstract: We introduce a simple but efficient method for grand-canonical twist averaging in quantum Monte Carlo calculations. By evaluating the thermodynamic grand potential instead of the ground state total energy, we greatly reduce the sampling errors… read more here.
Keywords: method grand; twist averaging; efficient method; canonical twist ... See more keywords
The Grand Canonical ensemble of weighted networks
Sign Up to like & getrecommendations! Published in 2019 at "Physical review. E"
DOI: 10.1103/physreve.99.030301
Abstract: The cornerstone of statistical mechanics of complex networks is the idea that the links, and not the nodes, are the effective particles of the system. Here, we formulate a mapping between weighted networks and lattice… read more here.
Keywords: ensemble weighted; grand canonical; canonical ensemble; weighted networks ... See more keywords
Effective Grand Canonical Description of Condensation in Negative-Temperature Regimes.
Sign Up to like & getrecommendations! Published in 2024 at "Physical review letters"
DOI: 10.1103/physrevlett.134.097102
Abstract: The observation of negative-temperature states in the localized phase of the discrete nonlinear Schrödinger equation has challenged statistical mechanics for a long time. For isolated systems, they can emerge as stationary extended states through a… read more here.
Keywords: temperature; grand canonical; description condensation; negative temperature ... See more keywords
Grand-Canonical First Principles-Based Calculations of Electrochemical Reactions
Sign Up to like & getrecommendations! Published in 2024 at "Journal of The Electrochemical Society"
DOI: 10.1149/1945-7111/ad7326
Abstract: This article introduces the first principles-based grand-canonical formalisms of several representative electronic structure calculation methods in electrochemistry, which are essential for elucidating the atomic-scale mechanisms of electrochemical reactions and discovering the guiding principles for designing… read more here.
Keywords: electrochemical reactions; based calculations; canonical first; first principles ... See more keywords