Cover Image

MixPI: Mixed-Time Slicing Path Integral Software for Quantized Molecular Dynamics Simulations

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Johnson, Britta A., Bu, Siyu, Mundy, Christopher J., Ananth, Nandini
Format:	Preprint
Published:	2024
Subjects:	Chemical Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Mean-Field Ring Polymer Rates Using a Population Dividing Surface
by: London, Nathan, et al.
Published: (2024)

Hybrid Quantum Algorithm for Simulating Real-Time Thermal Correlation Functions
by: Eklund, Elliot C., et al.
Published: (2024)

Semiclassical Dynamics in Wigner Phase Space II : nonadiabatic Hybrid Wigner Dynamics
by: Malpathak, Shreyas, et al.
Published: (2024)

Semiclassical Dynamics in Wigner Phase Space I : Adiabatic Hybrid Wigner Dynamics
by: Malpathak, Shreyas, et al.
Published: (2024)

Performing Path Integral Molecular Dynamics Using Artificial Intelligence Enhanced Molecular Simulation Framework
by: Fan, Cheng, et al.
Published: (2025)

Modeling Interfacial Electron Transfer using Path Integral Molecular Dynamics
by: Park, Yoonjae, et al.
Published: (2025)

fix pimd/langevin: An Efficient Implementation of Path Integral Molecular Dynamics in LAMMPS
by: Li, Yifan, et al.
Published: (2026)

Path Integral Lindblad Dynamics in Presence of Time-Dependent Fields
by: Bose, Amartya
Published: (2026)

Path Integral Brownian Chain Molecular Dynamics: A Simple Approximation of Quantum Vibrational Dynamics
by: Shiga, Motoyuki
Published: (2024)

Efficient Simulation of Non-Markovian Path Integrals via Imaginary Time Evolution of an Effective Hamiltonian
by: Yang, Xiaoyu, et al.
Published: (2026)

Quadratic Scaling Bosonic Path Integral Molecular Dynamics
by: Feldman, Yotam M. Y., et al.
Published: (2023)

Periodic Boundary Conditions for Bosonic Path Integral Molecular Dynamics
by: Higer, Jacob, et al.
Published: (2025)

An Efficient Integrator Scheme for Sampling the (Quantum) Isobaric-Isothermal Ensemble in (Path Integral) Molecular Dynamics Simulations
by: Liang, Weihao, et al.
Published: (2025)

i-PI 2.0: A Universal Force Engine for Advanced Molecular Simulations
by: Kapil, Venkat, et al.
Published: (2018)

Generalized Suzuki-Chin Factorization in Bosonic Path Integral Molecular Dynamics
by: Higer, Jacob, et al.
Published: (2026)

Adaptive Kink Filtration: Achieving Asymptotic Size-Independence of Path Integral Simulations Utilizing the Locality of Interactions
by: Bose, Amartya
Published: (2024)

Routes of Transport in the Path Integral Lindblad Dynamics through State-to-State Analysis
by: Sharma, Devansh, et al.
Published: (2025)

Mixed Quantum-Classical Approaches to Spin Current and Polarization Dynamics in Chiral Molecular Junctions
by: Wang, Yu, et al.
Published: (2025)

Unitary Basis Transformations in Mixed Quantum-Classical Dynamics
by: Miyazaki, Ken, et al.
Published: (2024)

Mixed Atomistic-Implicit Quantum/Classical Approach to Molecular Nanoplasmonics
by: Illobre, Pablo Grobas, et al.
Published: (2024)

Nuclear Quantum Effects in Multi-Step Condensed Matter Chemistry: A Path Integral Molecular Dynamics Study of Thermal Decomposition
by: Macatangay, Jalen, et al.
Published: (2026)

Negative Marginal Densities in Mixed Quantum-Classical Liouville Dynamics
by: Gu, Kai, et al.
Published: (2025)

Mixed Quantum-Classical Dynamics Yields Anharmonic Rabi Oscillations
by: Hsieh, Ming-Hsiu, et al.
Published: (2025)

Accelerating Molecular Dynamics Simulations with Foundation Neural Network Models using Multiple Time-Step and Distillation
by: Cattin, Côme, et al.
Published: (2025)

Floquet Nonadiabatic Mixed Quantum-Classical Dynamics in Laser-Dressed Solid Systems
by: Chen, Jingqi, et al.
Published: (2024)

Machine Learning Interatomic Potentials: Advancing Open-Source Software for Efficient and Scalable Molecular Simulation
by: Brunken, Christoph, et al.
Published: (2026)

Variational Adaptive Gaussian Decomposition: Scalable Quadrature-Free Time-Sliced Thawed Gaussian Dynamics
by: Sharma, Rahul, et al.
Published: (2026)

Extending GPU-Accelerated Gaussian Integrals in the TeraChem Software Package to f Type Orbitals: Implementation and Applications
by: Wang, Yuanheng, et al.
Published: (2024)

MiMiC: A High-Performance Framework for Multiscale Molecular Dynamics Simulations
by: Antalík, Andrej, et al.
Published: (2024)

Kinetics of Barrier Crossing Events from Temperature Accelerated Sliced Sampling Simulations
by: Saurav, Sameer, et al.
Published: (2025)

Unifying Decoherence and Phase Evolution in Mixed Quantum-Classical Dynamics through Exact Factorization
by: Ha, Jong-Kwon, et al.
Published: (2025)

Improved Treatment of 1-4 interactions in Force Fields for Molecular Dynamics Simulations
by: Abdullah, Aalim S., et al.
Published: (2025)

Rigorous Quantum Thermodynamics from Entropic Path Integral Coarse-Graining
by: Shen, Jing, et al.
Published: (2026)

Towards Environment-Sensitive Molecular Inference via Mixed Integer Linear Programming
by: Zhu, Jianshen, et al.
Published: (2025)

Pushing the Accuracy Limit of Foundation Neural Network Models with Quantum Monte Carlo Forces and Path Integrals
by: Benali, Anouar, et al.
Published: (2025)

Path Integral Methods in Atomistic Modelling: An Introduction
by: Ceriotti, Michele, et al.
Published: (2026)

Resonant Coupling Between Electromagnetic Waves and Protein Conformational Dynamics Revealed by Molecular Dynamics Simulations
by: Chen, Jiafei, et al.
Published: (2026)

Geometric Phase Effect in Thermodynamic Properties and in the Imaginary-Time Multi-Electronic-State Path Integral Formulation
by: Zhai, Yu, et al.
Published: (2026)

Scalable Distributed Memory Implementation of the Quasi-Adiabatic Propagator Path Integral
by: Ovcharenko, Roman, et al.
Published: (2025)

Multi-Scale Molecular Dynamics Simulations
by: Boussinot, Frédéric
Published: (2024)