(Q54299227)

27 May 2018

title

Quantum wave packet ab initio molecular dynamics: an approach to study quantum dynamics in large systems. (English)

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1

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Jacek Jakowski

series ordinal

2

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language of work or name

English

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publication date

1 March 2005

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Journal of Chemical Physics

published in

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volume

122

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issue

11

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page(s)

114105

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Quantum scattering calculations on chemical reactions

cites work

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Unified Approach for Molecular Dynamics and Density-Functional Theory

21 January 2018

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Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients

21 January 2018

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Exploring potential energy surfaces for chemical reactions: an overview of some practical methods

21 January 2018

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Heavy-atom skeleton quantization and proton tunneling in "intermediate-barrier" hydrogen bonds.

21 January 2018

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Effect of time-dependent basis functions and their superposition error on atom-centered density matrix propagation (ADMP): connections to wavelet theory of multiresolution analysis

21 January 2018

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Quantentheorie in hydrodynamischer Form

21 January 2018

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21 January 2018

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Density-functional thermochemistry. III. The role of exact exchange

21 January 2018

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Generalized Gradient Approximation Made Simple

21 January 2018

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Ab initiocalculation of force constants and equilibrium geometries in polyatomic molecules

21 January 2018

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Quantum mechanical reactive scattering for three‐dimensional atom plus diatom systems. I. Theory

21 January 2018

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The formulation of quantum statistical mechanics based on the Feynman path centroid density. I. Equilibrium properties

21 January 2018

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The formulation of quantum statistical mechanics based on the Feynman path centroid density. II. Dynamical properties

21 January 2018

1 reference

A derivation of centroid molecular dynamics and other approximate time evolution methods for path integral centroid variables

21 January 2018

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Molecular dynamics simulations at constant pressure and/or temperature

21 January 2018

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Exploiting the isomorphism between quantum theory and classical statistical mechanics of polyatomic fluids

21 January 2018

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Canonical Variational Theory for Enzyme Kinetics with the Protein Mean Force and Multidimensional Quantum Mechanical Tunneling Dynamics. Theory and Application to Liver Alcohol Dehydrogenase

21 January 2018

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Time‐dependent approach to semiclassical dynamics

21 January 2018

1 reference

19 October 2022

https://opencitations.net/index/coci/api/v1/citations/10.1063/1.430620

Identifiers

DOI

10.1063/1.1871876

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