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Spura, Thomas: Ab initio path integral molecular dynamics : theory and applications. 2015
Content
Introduction
1 Overview
2 Theoretical Foundations of Quantum Molecular Dynamics
2.1 Molecular Dynamics
2.1.1 Liouville Formalism
2.1.2 Multiple Time Step Integrator
2.2 Path Integral Molecular Dynamics
2.2.1 Ring Polymer Contraction Scheme
2.3 Hartree-Fock Self Consistent Field Method
2.4 Coupled Cluster Methods
Acceleration of Quantum Molecular Dynamics Simulations
3 ``On-the-fly'' Coupled Cluster Path Integral Molecular Dynamics
3.1 Extrapolation of Molecular Orbitals
3.2 Nuclear Quantum Effects of Protonated Water Dimer
3.3 Conclusions
4 Accelerated ``On-the-fly'' Coupled Cluster Path Integral Molecular Dynamics
4.1 Extrapolation of Cluster and Lambda Amplitudes
4.2 Approximation with incompletely converged CC Amplitudes
4.3 Nuclear Quantum Effects of an Asymmetric Proton
4.4 Conclusions
Method Development of Quantum Ring Contraction
5 Quantum Ring Contraction with a Delta Potential
5.1 Definition of the Delta Potential
5.2 Combination with Multiple Time Step Algorithm
5.3 Nuclear Quantum Effects of H_(5)^+ at low Temperatures
5.3.1 Limit of contracted ring polymer with lim (P' to 1) P' beads
5.3.2 Combination of the Quantum Ring Contraction Scheme with a Delta Potential with the Multiple Time Step Algorithm
5.4 Conclusions
6 Quantum Ring Contraction with Derivatives
6.1 Extrapolation with Taylor Polynomial
6.1.1 Harmonic Limit
6.2 Results for the Example of the Protonated Water Dimer
6.3 Conclusions
Conclusions
7 Conclusions and Outlook
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