# Quantum Transition-State Theory

@article{Hele2014QuantumTT, title={Quantum Transition-State Theory}, author={Timothy J. H. Hele}, journal={arXiv: Chemical Physics}, year={2014} }

This dissertation unifies one of the central methods of classical rate calculation, `Transition-State Theory' (TST), with quantum mechanics, thereby deriving a rigorous `Quantum Transition-State Theory' (QTST). The resulting QTST is identical to ring polymer molecular dynamics transition-state theory (RPMD-TST), which was previously considered a heuristic method, and whose results we thereby validate. The key step in deriving a QTST is alignment of the flux and side dividing surfaces in path…

## 9 Citations

### Thermal quantum time-correlation functions from classical-like dynamics

- Physics
- 2017

ABSTRACT Thermal quantum time-correlation functions are of fundamental importance in quantum dynamics, allowing experimentally measurable properties such as reaction rates, diffusion constants and…

### Boltzmann-conserving classical dynamics in quantum time-correlation functions: "Matsubara dynamics".

- PhysicsThe Journal of chemical physics
- 2015

Numerical tests show that the Matsubara approximation to the quantum time-correlation function converges with respect to the number of modes and gives better agreement than LSC-IVR with the exact quantum result.

### Should thermostatted ring polymer molecular dynamics be used to calculate thermal reaction rates?

- PhysicsThe Journal of chemical physics
- 2015

Thermostatted Ring Polymer Molecular Dynamics is approximately equal to, or less accurate than, ring polymer molecular dynamics for symmetric reactions, and for certain asymmetric systems and friction parameters closer to the quantum result, providing a basis for further assessment of the accuracy of this method.

### Deriving the exact nonadiabatic quantum propagator in the mapping variable representation.

- PhysicsFaraday discussions
- 2016

We derive an exact quantum propagator for nonadiabatic dynamics in multi-state systems using the mapping variable representation, where classical-like Cartesian variables are used to represent both…

### Quantum effects on dislocation motion from ring-polymer molecular dynamics

- Physics, Materials Sciencenpj Computational Materials
- 2018

Quantum motion of atoms known as zero-point vibration was recently proposed to explain a long-standing discrepancy between theoretically computed and experimentally measured low-temperature plastic…

### Numerical investigation of chaotic dynamics in multidimensional transition states

- Physics
- 2014

Many chemical reactions can be described as the crossing of an energetic barrier. This process is mediated by an invariant object in phase space. One can construct a normally hyperbolic invariant…

### Atomistic Simulations of Extended Defects in Metals

- Physics
- 2018

Author(s): Freitas, Rodrigo | Advisor(s): Asta, Mark; Bulatov, Vasily V | Abstract: In this dissertation the thermodynamic and kinetic properties of extended defects in metals are investigated using…

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