Estimating position-dependent and anisotropic diffusivity tensors from molecular dynamics trajectories: Existing methods and future outlook
Fuente:
arXiv
Saved in:
| Main Authors: | Domingues, Tiago, Coifman, Ronald, Haji-Akbari, Amir |
|---|---|
| Format: | Preprint |
| Published: |
2024
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Secondary finite-size effects and multi-barrier free energy landscapes in molecular simulations of hindered ion transport
by: Khalifa, Omar, et al.
Published: (2025)
by: Khalifa, Omar, et al.
Published: (2025)
Path Dependence in Alchemical Calculations of Water Chemical Potential in Aqueous Electrolytes
by: Kacirani, Arlind, et al.
Published: (2026)
by: Kacirani, Arlind, et al.
Published: (2026)
Correcting systematic errors in the likelihood optimization of underdamped Langevin models of molecular dynamics trajectories
by: Girardier, David Daniel, et al.
Published: (2025)
by: Girardier, David Daniel, et al.
Published: (2025)
Initial tensor construction and dependence of the tensor renormalization group on initial tensors
by: Nakayama, Katsumasa, et al.
Published: (2024)
by: Nakayama, Katsumasa, et al.
Published: (2024)
The molecular nature of superfluidity: Viscosity of helium from quantum stochastic molecular dynamics simulations over real trajectories
by: Attard, Phil
Published: (2024)
by: Attard, Phil
Published: (2024)
Structural transitions of calcium carbonate by molecular dynamics simulation
by: Sidler, Elizaveta, et al.
Published: (2024)
by: Sidler, Elizaveta, et al.
Published: (2024)
BAD-NEUS: Rapidly converging trajectory stratification
by: Strahan, John, et al.
Published: (2024)
by: Strahan, John, et al.
Published: (2024)
Fluctuation relations to calculate protein redox potentials from molecular dynamics simulations
by: Oliveira, A. S. F., et al.
Published: (2023)
by: Oliveira, A. S. F., et al.
Published: (2023)
Adaptive quantum dynamics with the time-dependent variational Monte Carlo method
by: Salioni, Raffaele, et al.
Published: (2025)
by: Salioni, Raffaele, et al.
Published: (2025)
Robustness of classical nucleation theory to chemical heterogeneity of crystal nucleating substrates
by: Vargas, Fernanda Sulantay, et al.
Published: (2025)
by: Vargas, Fernanda Sulantay, et al.
Published: (2025)
Adsorption and permeation events in molecular diffusion
by: Grebenkov, Denis S.
Published: (2024)
by: Grebenkov, Denis S.
Published: (2024)
Open quantum systems beyond equilibrium: Lindblad equation and path integral molecular dynamics
by: Reible, Benedikt M., et al.
Published: (2026)
by: Reible, Benedikt M., et al.
Published: (2026)
Detection of diffusion anisotropy from an individual short particle trajectory
by: Takanami, Kaito, et al.
Published: (2024)
by: Takanami, Kaito, et al.
Published: (2024)
Machine learning of pair-contact process with diffusion
by: Shen, Jianmin, et al.
Published: (2021)
by: Shen, Jianmin, et al.
Published: (2021)
Partition function for position-dependent mass systems from superestatistics
by: Gomez, Ignacio S., et al.
Published: (2025)
by: Gomez, Ignacio S., et al.
Published: (2025)
Overdamped limits for Langevin dynamics with position-dependent coefficients via $L^2$-hypocoercivity
by: Blassel, Noé
Published: (2026)
by: Blassel, Noé
Published: (2026)
Optimal finite-differences discretization for the diffusion equation from the perspective of large-deviation theory
by: Smith, Naftali R.
Published: (2023)
by: Smith, Naftali R.
Published: (2023)
Unraveling-induced entanglement phase transition in diffusive trajectories of continuously monitored noninteracting fermionic systems
by: Eissler, Moritz, et al.
Published: (2024)
by: Eissler, Moritz, et al.
Published: (2024)
Enabling large-depth simulation of noisy quantum circuits with positive tensor networks
by: Müller, Ambroise, et al.
Published: (2024)
by: Müller, Ambroise, et al.
Published: (2024)
Statistical mechanics in continuous space with tensor network methods
by: Park, Gunhee, et al.
Published: (2026)
by: Park, Gunhee, et al.
Published: (2026)
A unified perspective on exponential tilt and bridge algorithms for rare trajectories of discrete Markov processes
by: Aguilar, Javier, et al.
Published: (2023)
by: Aguilar, Javier, et al.
Published: (2023)
Adaptive tensor train metadynamics for high-dimensional free energy exploration
by: Strand, Nils E., et al.
Published: (2026)
by: Strand, Nils E., et al.
Published: (2026)
Crossover from dynamical percolation class to directed percolation class on a two dimensional lattice
by: Saif, M. Ali
Published: (2023)
by: Saif, M. Ali
Published: (2023)
Hierarchical geometric deep learning enables scalable analysis of molecular dynamics
by: Pengmei, Zihan, et al.
Published: (2025)
by: Pengmei, Zihan, et al.
Published: (2025)
Simulating the anharmonic phonon spectrum in critical systems: self-consistent phonons and temperature-dependent effective potential methods
by: Monacelli, Lorenzo
Published: (2024)
by: Monacelli, Lorenzo
Published: (2024)
Cluster percolation and dynamical scaling in the Baxter--Wu model
by: Vasilopoulos, Alexandros, et al.
Published: (2025)
by: Vasilopoulos, Alexandros, et al.
Published: (2025)
Entropy stability analysis of smoothed dissipative particle dynamics
by: Tsuzuki, Satori
Published: (2019)
by: Tsuzuki, Satori
Published: (2019)
Noise-aware neural network for stochastic dynamics simulation
by: Wu, Pei-Fang, et al.
Published: (2024)
by: Wu, Pei-Fang, et al.
Published: (2024)
Pattern stability in reaction-diffusion systems depends on path entropy
by: Heller, Eric R., et al.
Published: (2026)
by: Heller, Eric R., et al.
Published: (2026)
Gauge freedoms in unravelled quantum dynamics: When do different continuous measurements yield identical quantum trajectories?
by: Brown, Calum A., et al.
Published: (2025)
by: Brown, Calum A., et al.
Published: (2025)
Simple and efficient methods for local structural analysis in polydisperse hard disk systems
by: Mugita, Daigo, et al.
Published: (2024)
by: Mugita, Daigo, et al.
Published: (2024)
Basis dependence of Neural Quantum States for the Transverse Field Ising Model
by: Cortes, Ronald Santiago, et al.
Published: (2025)
by: Cortes, Ronald Santiago, et al.
Published: (2025)
Learning dynamical models from stochastic trajectories
by: Ronceray, Pierre
Published: (2024)
by: Ronceray, Pierre
Published: (2024)
A simple reconstruction method to infer nonreciprocal interactions and local driving in complex systems
by: Hempel, Tim, et al.
Published: (2024)
by: Hempel, Tim, et al.
Published: (2024)
Chaotic many-body quantum dynamics, spectral correlations, and energy diffusion
by: Chalker, J. T., et al.
Published: (2025)
by: Chalker, J. T., et al.
Published: (2025)
Dynamics of Steered Quantum Coherence and Magic Resource under Sudden Quench
by: Ansari, Saeid, et al.
Published: (2024)
by: Ansari, Saeid, et al.
Published: (2024)
Time crystalline solitons and their stochastic dynamics in a driven-dissipative ϕ^4 model
by: Luo, Xingdong, et al.
Published: (2025)
by: Luo, Xingdong, et al.
Published: (2025)
Predicting open quantum dynamics with data-informed quantum-classical dynamics
by: Xie, Pinchen, et al.
Published: (2025)
by: Xie, Pinchen, et al.
Published: (2025)
Universal exotic dynamics in critical mesoscopic systems: Simulating the square root of Avogadro's number of spins
by: Bisson, Mauro, et al.
Published: (2025)
by: Bisson, Mauro, et al.
Published: (2025)
Comparison of the clock, stochastic cutoff, and Tomita Monte Carlo methods in simulating the dipolar triangular lattice at criticality
by: Ismailzadeh, S., et al.
Published: (2025)
by: Ismailzadeh, S., et al.
Published: (2025)
Similar Items
-
Secondary finite-size effects and multi-barrier free energy landscapes in molecular simulations of hindered ion transport
by: Khalifa, Omar, et al.
Published: (2025) -
Path Dependence in Alchemical Calculations of Water Chemical Potential in Aqueous Electrolytes
by: Kacirani, Arlind, et al.
Published: (2026) -
Correcting systematic errors in the likelihood optimization of underdamped Langevin models of molecular dynamics trajectories
by: Girardier, David Daniel, et al.
Published: (2025) -
Initial tensor construction and dependence of the tensor renormalization group on initial tensors
by: Nakayama, Katsumasa, et al.
Published: (2024) -
The molecular nature of superfluidity: Viscosity of helium from quantum stochastic molecular dynamics simulations over real trajectories
by: Attard, Phil
Published: (2024)