Spura, Thomas: Ab initio path integral molecular dynamics : theory and applications. 2015
Inhalt
- 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