:: Library Catalog

Cover Image

Saved in:

Bibliographic Details
Main Author:	Kondov, Ivan
Format:	Preprint
Published:	2023
Subjects:	Chemical Physics Computational Physics
Online Access:	https://arxiv.org/abs/2302.03516
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Pauli propagation enables fast classical simulation of strongly correlated quantum systems
by: Shrikhande, Chinmay, et al.
Published: (2025)

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

Quantum-classical dynamics of Rashba spin-orbit coupling
by: Bergold, Paul, et al.
Published: (2026)

Artificial-intelligence-based surrogate solution of dissipative quantum dynamics: physics-informed reconstruction of the universal propagator
by: Zhang, Jiaji, et al.
Published: (2024)

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

Deep learning path-like collective variable for enhanced sampling molecular dynamics
by: Fröhlking, Thorben, et al.
Published: (2024)

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)

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)

Boosting ensemble refinement with transferable force field corrections: synergistic optimization for molecular simulations
by: Gilardoni, Ivan, et al.
Published: (2023)

Analysis of molecular dynamics simulation data via statistical distances between covariance matrices
by: Ono, Yusuke, 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)

Unsupervised learning of representative local atomic arrangements in molecular dynamics data
by: Roncoroni, Fabrice, et al.
Published: (2023)

Which form of the molecular Hamiltonian is the most suitable for simulating the nonadiabatic quantum dynamics at a conical intersection?
by: Choi, Seonghoon, et al.
Published: (2020)

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)

Overcoming the chemical complexity bottleneck in on-the-fly machine learned molecular dynamics simulations
by: Timmerman, Lucas R., et al.
Published: (2024)

Accurate nuclear quantum statistics on machine-learned classical effective potentials
by: Zaporozhets, Iryna, et al.
Published: (2024)

Structure and dynamics of the magnetite(001)/water interface from molecular dynamics simulations based on a neural network potential
by: Romano, Salvatore, et al.
Published: (2024)

Teachers that teach the irrelevant: Pre-training machine learned interaction potentials with classical force fields for robust molecular dynamics simulations
by: Yuan, Eric C. -Y., et al.
Published: (2025)

The seeding method: A test case for classical nucleation theory in small systems
by: Philippe, Thomas, et al.
Published: (2025)

Real-time propagation of adaptive sampling selected configuration interaction wave function
by: Shee, Avijit, et al.
Published: (2024)

Quantum chemistry based on classical mechanics inspired by simulated bifurcation
by: Aiga, Fumihiko, et al.
Published: (2026)

Permeation of hydrogen across graphdiyne: molecular dynamics vs. quantum simulations and role of membrane motion
by: Rodríguez, Mateo, et al.
Published: (2026)

Revealing the proton slingshot mechanism in solid acid electrolytes through machine learning molecular dynamics
by: Wang, Menghang, et al.
Published: (2025)

Complex-valued K-means clustering of interpolative separable density fitting algorithm for large-scale hybrid functional enabled \textit{ab initio} molecular dynamics simulations within plane waves
by: Jiao, Shizhe, et al.
Published: (2022)

GPU acceleration of ab initio simulations of large-scale identical particles based on path integral molecular dynamics
by: Xiong, Yunuo
Published: (2024)

Enhanced premelting at the ice-rubber interface using all-atom molecular dynamics simulation
by: Kojima, Takumi, et al.
Published: (2025)

Effect of molecular and electronic geometries on the electronic density in FLO-SIC
by: Liebing, Simon, et al.
Published: (2022)

The molecular nature of superfluidity: Viscosity of helium from quantum stochastic molecular dynamics simulations over real trajectories
by: Attard, Phil
Published: (2024)

Adversarial reverse mapping of condensed-phase molecular structures: Chemical transferability
by: Stieffenhofer, Marc, et al.
Published: (2021)

Restoring the second law to classical-quantum dynamics
by: Layton, Isaac, et al.
Published: (2025)

CovAngelo: A hybrid quantum-classical computing platform for accurate and scalable drug discovery
by: Evenseth, Linn, et al.
Published: (2026)

Simple and general unitarity conserving numerical real time propagators of time dependent Schrödinger equation based on Magnus expansion
by: Ture, Taner M., et al.
Published: (2023)

Inverse molecular design and parameter optimization with Hückel theory using automatic differentiation
by: Vargas-Hernández, R. A., et al.
Published: (2022)

Induced charges in a Thomas-Fermi metal: insights from molecular simulations
by: Nair, Swetha, et al.
Published: (2024)

Parallel athermal quasistatic deformation stepping of molecular systems
by: Reihn, Maximilian, et al.
Published: (2025)

Quantum-centric machine learning for molecular dynamics
by: Tao, Yanxian, et al.
Published: (2025)

Interpolating many-body wave functions for accelerated molecular dynamics on the near-exact electronic surface
by: Rath, Yannic, et al.
Published: (2024)

Fast and accurate nonadiabatic molecular dynamics enabled through variational interpolation of correlated electron wavefunctions
by: Atalar, Kemal, et al.
Published: (2024)

Thawed Gaussian wave packet dynamics: a critical assessment of three propagation schemes
by: Ryabinkin, Ilya G., et al.
Published: (2024)