Spura, Thomas: Ab initio path integral molecular dynamics : theory and applications. 2015
Content
Introduction
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
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
Conclusions