Cover Image

Variance-reduced random batch Langevin dynamics

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Xu, Zhenli, Zhao, Yue, Zhou, Qi
Format:	Preprint
Published:	2024
Subjects:	Computational Physics Chemical Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

A note on accurate pressure calculations of Coulomb systems with periodic boundary conditions
by: Li, Lei, et al.
Published: (2024)

Spectral convergence of sum-of-Gaussians tensor neural networks for many-electron Schrödinger equation
by: Wu, Teng, et al.
Published: (2026)

Reducing Weighted Ensemble Variance With Optimal Trajectory Management
by: Ryu, Won Hee, et al.
Published: (2025)

On the Definition of Velocity in Discrete-Time, Stochastic Langevin Simulations
by: Grønbech-Jensen, Niels
Published: (2024)

Internal Trajectories and Observation Effects in Langevin Splitting Schemes
by: Keller, Bettina G.
Published: (2026)

Linear Analysis of Stochastic Verlet-Type Integrators for Langevin Equations
by: Grønbech-Jensen, Niels
Published: (2025)

Machine-Learning Interatomic Potentials for Long-Range Systems
by: Ji, Yajie, et al.
Published: (2025)

Shot-Efficient ADAPT-VQE via Reused Pauli Measurements and Variance-Based Shot Allocation
by: Ikhtiarudin, Azhar, et al.
Published: (2025)

Random batch sum-of-Gaussians algorithm for molecular dynamics simulations of Yukawa systems in three dimensions
by: Chen, Chen, et al.
Published: (2025)

Machine learning the two-electron reduced density matrix in molecules and condensed phases
by: B., Jessica A. Martinez, et al.
Published: (2026)

Propensity of water self-ions at air(oil)-water interfaces revealed by deep potential molecular dynamics with enhanced sampling
by: Zhang, Pengchao, et al.
Published: (2024)

Latent Spaces for Langevin Dynamics
by: Bruce, Andy, et al.
Published: (2025)

Spin adaptation of the cumulant expansions of reduced density matrices
by: Liebert, Julia, et al.
Published: (2025)

Polynomial propagators for classical molecular dynamics
by: Kondov, Ivan
Published: (2023)

Automated selection of nuclear coordinates for reduced dimensionality nonadiabatic dynamics
by: Delmas, Vincent, et al.
Published: (2025)

Time evolution of natural orbitals in ab initio molecular dynamics
by: Santamaría, Alejandro Rivero, et al.
Published: (2023)

Theoretical study on charge transfer properties of triphenylamino-ethynyl Polycyclic Aromatic Hydrocarbon derivatives
by: Tong, Zhipeng, et al.
Published: (2025)

Making peace with random phases: Ab initio conical intersection dynamics in random gauges
by: Zhu, Xiaotong, et al.
Published: (2024)

Transferable excited-state dynamics enable screening of fluorescent protein chromophores
by: Barrett, Rhyan, et al.
Published: (2026)

Symmetry-preserving random batch Ewald method for constant-potential simulation of electrochemical systems
by: Gao, Weihang, et al.
Published: (2025)

An effective bath state approach to model infrared spectroscopy and intramolecular dynamics in complex molecules
by: Attal, Loïse, et al.
Published: (2025)

Use of multigrids to reduce the cost of performing interpolative separable density fitting
by: Smyser, Kori E., et al.
Published: (2024)

Fully dynamic G3W2 self-energy for finite systems: Formulas and benchmark
by: Bruneval, Fabien, et al.
Published: (2024)

Neural Canonical Transformation for the Spectra of Fluxional Molecule CH5+
by: Wang, Ruisi, et al.
Published: (2025)

Lagrangian Formulation of Nuclear-Electronic Orbital Ehrenfest Dynamics with Real-time TDDFT for Extended Periodic Systems
by: Xu, Jianhang, et al.
Published: (2024)

Molecular Hessian matrices from a machine learning random forest regression algorithm
by: Domenichini, Giorgio, et al.
Published: (2023)

On-the-fly reparametrization of pairwise dispersion interactions for accurate and efficient molecular dynamics: Phase diagram of white phosphorus
by: Muhli, Heikki, et al.
Published: (2024)

Neural canonical transformations for vibrational spectra of molecules
by: Zhang, Qi, et al.
Published: (2024)

MolDStruct: modelling the dynamics and structure of matter exposed to ultrafast X-ray lasers with hybrid collisional-radiative/molecular dynamics
by: Dawod, Ibrahim, et al.
Published: (2024)

STable AutoCorrelation Integral Estimator (STACIE): Robust and accurate transport properties from molecular dynamics simulations
by: Toraman, Gözdenur, et al.
Published: (2025)

On the rank-reduced relativistic coupled cluster method
by: Oleynichenko, Alexander V., et al.
Published: (2025)

Learning noisy phase transition dynamics from stochastic partial differential equations
by: Sun, Luning, et al.
Published: (2026)

Extended phase-space symplectic integration for electron dynamics
by: Mauger, Francois, et al.
Published: (2025)

Spectral finite-element formulation of the optimized effective potential method for atomic structure in the random phase approximation
by: Trivedi, Shubhang Krishnakant, et al.
Published: (2025)

DIALECT, a software package for exciton spectra and dynamics in large molecular assemblies from weak to strong light-matter coupling regimes
by: Einsele, Richard, et al.
Published: (2025)

Benchmarking and contrasting exchange-correlation functional differences in response to static correlation in unrestricted Kohn-Sham and a hybrid 1-electron reduced density matrix functional theory
by: Gibney, Daniel, et al.
Published: (2025)

Reactive molecular dynamics approach to PFAS plasma oxidation in water
by: Richard, Axel, et al.
Published: (2025)

Entropy Production by Underdamped Langevin Dynamics
by: Lyu, Jinghao, et al.
Published: (2024)

Modeling surface vibrations and their role in molecular adsorption: a generalized Langevin approach
by: Farahvash, Ardavan, et al.
Published: (2023)

Theoretical study on the core-excited states of the allyl using CVS-icMRCISD method
by: Song, Qi, et al.
Published: (2024)