Ab initioquantum mechanical/molecular mechanical molecular dynamics using multiple-time-scale approach and perturbation theory

DOI10.1080/08927020601052922MaRDI QIDQ3445903zbMATH OpenOpenAlexFDO

Authors Motoyuki Shiga, Masanori Tachikawa

Publication date 7 June 2007

Published in Molecular Simulation (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1080/08927020601052922

zbMATH Keywords

ab initiomolecular dynamicsQM/MMwater

Mathematics Subject Classification ID

Software, source code, etc. for problems pertaining to quantum theory (81-04) Perturbation theories for operators and differential equations in quantum theory (81Q15) Molecular physics (81V55)

Recommendations

• Quantum dynamics via adiabatic ab initio centroid molecular dynamics
• scientific article; zbMATH DE number 2050856
• Centroid molecular dynamics: A quantum dynamics method suitable for the parallel computer
• Aqueous solutions: state of the art in ab initio molecular dynamics
• An optimized algorithm for molecular dynamics simulation of large-scale systems

Cites work

• New challenges in quantum chemistry: quests for accurate calculations for large molecular systems

Cited in

(10)

• A generalization of the molecular dynamics method for calculating quantum-mechanical means
• Quantum dynamics via adiabatic ab initio centroid molecular dynamics
• scientific article; zbMATH DE number 1595183 (Why is no real title available?)
• Ab Initio Path Integral Simulations of Floppy Molecular Systems
• Statistically converged properties of water from ab initio molecular dynamics simulations
• Modelling spectroscopic properties of large molecular systems. The combined density functional theory/molecular mechanics approach
• scientific article; zbMATH DE number 2050856 (Why is no real title available?)
• scientific article; zbMATH DE number 1569046 (Why is no real title available?)
• Ab initio QM/MM and free energy calculations of enzyme reactions
• QMMM 2023: a program for combined quantum mechanical and molecular mechanical modeling and simulations

This page was built for publication: Ab initioquantum mechanical/molecular mechanical molecular dynamics using multiple-time-scale approach and perturbation theory

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q3445903)