Image de couverture de livre

Robust and effective ab initio molecular dynamics simulations on the GPU cloud infrastructure using the Schrödinger Materials Science Suite

Fuente: arXiv

Enregistré dans:

Détails bibliographiques
Auteurs principaux:	Fonari, Alexandr, Agarwal, Garvit, Tiwari, Subodh C., Brock, Casey N., Gavartin, Jacob, Halls, Mathew D.
Format:	Preprint
Publié:	2024
Sujets:	Materials Science
Accès en ligne:	Acceder al recurso
Tags:	Ajouter un tag Pas de tags, Soyez le premier à ajouter un tag!

Documents similaires

Finding the temperature window for atomic layer deposition of ruthenium metal via efficient phonon calculations
par: Fonari, Alexandr, et autres
Publié: (2025)

Utilizing SciPy and other open source packages to provide a powerful API for materials manipulation in the Schrödinger Materials Suite
par: Fonari, Alexandr, et autres
Publié: (2025)

Trillion-atom molecular dynamics simulations with ab initio accuracy
par: Suo, Pengfei, et autres
Publié: (2026)

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

Chemical speciation and structure of kimberlite melts from ab initio molecular dynamics simulations
par: Anzulović, Ana
Publié: (2025)

The anodic dissolution kinetics of Mg alloys in water based on ab initio molecular dynamics simulations
par: Jieqiong Yan, et autres
Publié: (2024)

Time evolution of natural orbitals in ab initio molecular dynamics
par: Santamaría, Alejandro Rivero, et autres
Publié: (2023)

Impact of local structure on melt dynamics in Cu-Ti alloys: Insights from ab-initio molecular dynamics simulations
par: Kreuzer, Lucas P., et autres
Publié: (2024)

On the Impact and Utility of Single-Exomoon Modeling for Multi-Moon Systems
par: Teachey, Alex, et autres
Publié: (2024)

Automated atomistic simulations of dissociated dislocations with ab initio accuracy
par: Mismetti, Laura, et autres
Publié: (2023)

aim2dat: A Python infrastructure for automated ab initio material modeling and data analysis
par: Saßnick, Holger-Dietrich, et autres
Publié: (2026)

An ab initio spectroscopic model of the molecular oxygen atmospheric and infrared bands
par: Somogyi, Wilfrid, et autres
Publié: (2025)

Control of ferroelectric domain wall dynamics by point defects: Insights from ab initio based simulations
par: Teng, Sheng-Han, et autres
Publié: (2025)

Electronic correlations and dynamical screening with ab initio quantum embedding
par: Yeh, Chia-Nan, et autres
Publié: (2026)

Electronic opacities of Jupiter's and Saturn's interior from ab initio simulations
par: Preising, Martin, et autres
Publié: (2026)

Temperature dependence of electronic conductivity from ab initio thermal simulation
par: Hussein, Ridwan, et autres
Publié: (2026)

Best practices for second-generation Car-Parrinello ab initio molecular dynamics with CP2K/Quickstep
par: Kühne, Thomas D.
Publié: (2026)

High-pressure melting and elastic behavior of vanadium and niobium based on ab initio and machine learning molecular dynamics
par: Wang, Hao, et autres
Publié: (2025)

Characterizing MRO in atomistic models of vitreous SiO$_2$ generated using ab-initio molecular dynamics
par: Jena, Sruti Sangeeta, et autres
Publié: (2023)

Effective Atom Theory: Gradient-Driven ab initio Materials Design
par: Tahmassebpur, Justin, et autres
Publié: (2025)

Efficient Long-Range Machine Learning Force Fields for Liquid and Materials Properties
par: Weber, John L., et autres
Publié: (2025)

Exploring binary intermetallics for advanced interconnect applications using ab initio simulations
par: Sankaran, Kiroubanand, et autres
Publié: (2025)

Multi-neutron correlations in light nuclei via ab-initio lattice simulations
par: Zhang, Shuang, et autres
Publié: (2025)

Making quantum chemistry compressive and expressive: Toward practical ab‐initio simulation
par: Jun Yang
Publié: (2024)

Atomic‐scale oxidation mechanism of high‐entropy carbides via density functional theory and ab initio molecular dynamics
par: Yang Bai, et autres
Publié: (2025)

Multi-GPU MBE(3)-OSV-MP2 for Performant Large-Scale ab initio Calculations
par: Liang, Qiujiang, et autres
Publié: (2026)

El futuro en billetes
par: Rebeca Halls
Publié: (2006)

Lake Nasser fisheries: recommendations for management, including monitoring and stock assessment
par: Halls, A.S.
Publié: (2015)

Time-dependent ab__initio molecular-orbital decomposition for high-harmonic generation spectroscopy
par: Marchetta, Marco, et autres
Publié: (2025)

Fault-tolerant quantum simulation of the Pauli-Breit Hamiltonian for ab initio hybrid quantum-classical molecular design with applications to photodynamic therapy
par: Zak, Emil
Publié: (2026)

Achieving accurate entropy and melting point by ab initio molecular dynamics and zentropy theory: Application to fluoride and chloride molten salts
par: Shang, Shun-Li, et autres
Publié: (2025)

RASP: Reliability ab initio simulation package of MOSFETs based on all-state model
par: Guo, Xinjing, et autres
Publié: (2026)

Compressing Hamiltonians with ab initio downfolding for simulating strongly-correlated materials on quantum computers
par: Alvertis, Antonios M., et autres
Publié: (2024)

Crystallographic control of hydrogen ingress in bcc-Iron: Insights from ab initio simulations
par: Meier, Lukas, et autres
Publié: (2025)

Accelerated free energy estimation in ab initio path integral Monte Carlo simulations
par: Svensson, Pontus, et autres
Publié: (2025)

Genetic AI: Evolutionary Games for ab initio dynamic Multi-Objective Optimization
par: Wissgott, Philipp
Publié: (2025)

Reciprocal space temperature-dependent phonons method from ab-initio dynamics
par: Garba, Ibrahim Buba, et autres
Publié: (2023)

Isotope effects in the electronic spectra of ammonia from ab initio semiclassical dynamics
par: Klētnieks, Ēriks, et autres
Publié: (2023)

Magnetic properties of Cr$_8$ and V$_8$ molecular rings from ab initio calculations
par: Stocco, Elia, et autres
Publié: (2025)

An Exploration to the Correlation Structure and Clustering of Macroeconomic Variables
par: Arora, Garvit, et autres
Publié: (2024)