Multidimensional Quantum Dynamics

  title={Multidimensional Quantum Dynamics},
  author={Hans-Dieter Meyer and Fabien Gatti and Graham A. Worth},
Photoinduced Phenomena in Nucleic Acids I: Nucleobases in the Gas Phase and in Solvents
The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed and to allow the non-specialist reader to understand the information presented. Expand
A Road Map to Various Pathways for Calculating the Memory Kernel of the Generalized Quantum Master Equation.
A systematic road map to 30 possible pathways for calculating the memory Kernel is provided and it is found that expressing the memory kernel with an exponential operator where the projection operator precedes the Liouvillian yields the most accurate and most numerically stable results. Expand
A thermofield-based multilayer multiconfigurational time-dependent Hartree approach to non-adiabatic quantum dynamics at finite temperature.
It is shown that finite temperature effects can be efficiently accounted for in the construction of multilayer expansions of thermofield states in the framework presented herein and found to agree well with existing studies on the pyrazine model based on the ρMCTDH method. Expand
An efficient dynamical low-rank algorithm for the Boltzmann-BGK equation close to the compressible viscous flow regime
This paper proposes an efficient dynamical low-rank integrator that can capture the fluid limit – the Navier-Stokes equations – of the Boltzmann-BGK model even in the compressible regime and has the advantage that the rank required to obtain accurate results is significantly reduced compared to the previous state of the art. Expand
Analysis of bath motion in MM-SQC dynamics via dimensionality reduction approach: Principal component analysis.
The results show that the PCA approach, which is one of the simplest unsupervised machine learning dimensionality reduction methods, is a powerful one for analyzing complicated nonadiabatic dynamics in the condensed phase with many degrees of freedom. Expand
Calculating vibrational excitation energies using tensor-decomposed vibrational coupled-cluster response theory.
The first implementation of tensor-decomposed vibrational coupled cluster (CP-VCC) response theory for calculating vibrational excitation energies is presented and it is shown that the errors introduced by the tensor decomposition can be controlled by the choice of numerical thresholds. Expand
Comparison of the multi-layer multi-configuration time-dependent Hartree (ML-MCTDH) method and the density matrix renormalization group (DMRG) for ground state properties of linear rotor chains.
It is found that the entropies calculated by ML-MCTDH for larger system sizes contain nonmonotonicity, as expected in the vicinity of a second-order quantum phase transition between ordered and disordered rotor states. Expand
Dynamical Low-Rank Integrator for the Linear Boltzmann Equation: Error Analysis in the Diffusion Limit
This work investigates the error analysis for a dynamical low-rank algorithm applied to the multi-scale linear Boltzmann equation (a classical model in kinetic theory) to showcase the validity of the application of dynamical high-rank algorithms to kinetic theory. Expand
Exploring the Many-Body Dynamics Near a Conical Intersection with Trapped Rydberg Ions.
It is demonstrated that trapped Rydberg ions are a platform to engineer conical intersections and to simulate their ensuing dynamics on larger length scales and timescales of the order of nanometers and microseconds, respectively; all this in a highly controllable system. Expand
Finite-Temperature, Anharmonicity, and Duschinsky Effects on the Two-Dimensional Electronic Spectra from Ab Initio Thermo-Field Gaussian Wavepacket Dynamics
An efficient method for computing finite-temperature two-dimensional spectra is obtained by combining the exact thermo-field dynamics approach with the thawed Gaussian approximation for the wavepacket dynamics, which is exact for any displaced, distorted, and Duschinsky-rotated harmonic potential but also accounts partially for anharmonicity effects in general potentials. Expand