The multiconfiguration time-dependent Hartree (MCTDH) method: a highly efficient algorithm for propagating wavepackets
A review is given on the multiconfiguration time-dependent Hartree (MCTDH) method, which
is an algorithm for propagating wavepackets. The formal derivation, numerical …
is an algorithm for propagating wavepackets. The formal derivation, numerical …
Time-dependent quantum methods for large systems
N Makri - Annual review of physical chemistry, 1999 - annualreviews.org
▪ Abstract This review focuses on time-dependent methods suitable for simulating the
quantum dynamics of processes in large clusters and condensed-phase environments. A …
quantum dynamics of processes in large clusters and condensed-phase environments. A …
Harmonic inversion of time signals and its applications
VA Mandelshtam, HS Taylor - The Journal of chemical physics, 1997 - pubs.aip.org
New methods of high resolution spectral analysis of short time signals are presented. These
methods utilize the filter-diagonalization approach of Wall and Neuhauser [J. Chem. Phys …
methods utilize the filter-diagonalization approach of Wall and Neuhauser [J. Chem. Phys …
Mapping approach to the semiclassical description of nonadiabatic quantum dynamics
A theoretical formulation is outlined that allows us to extend the semiclassical Van Vleck–
Gutzwiller formulation to the description of nonadiabatic quantum dynamics on coupled …
Gutzwiller formulation to the description of nonadiabatic quantum dynamics on coupled …
Unraveling Water Solvation Effects with Quantum Mechanics/Molecular Mechanics Semiclassical Vibrational Spectroscopy: The Case of Thymidine
We introduce a quantum mechanics/molecular mechanics semiclassical method for studying
the solvation process of molecules in water at the nuclear quantum mechanical level with …
the solvation process of molecules in water at the nuclear quantum mechanical level with …
Classical description of nonadiabatic quantum dynamics
II. Molecular Systems A. Model Hamiltonian B. Observables of Interest C. Model Systems 1.
Model I: S2→ S1 Internal Conversion in Pyrazine 2. Model II: eC→ eB→ eX Internal …
Model I: S2→ S1 Internal Conversion in Pyrazine 2. Model II: eC→ eB→ eX Internal …
Semiclassical approximations in phase space with coherent states
M Baranger, MAM de Aguiar, F Keck… - Journal of Physics A …, 2001 - iopscience.iop.org
We present a complete derivation of the semiclassical limit of the coherent-state propagator
in one dimension, starting from path integrals in phase space. We show that the arbitrariness …
in one dimension, starting from path integrals in phase space. We show that the arbitrariness …
Semiclassical initial value treatments of atoms and molecules
KG Kay - Annu. Rev. Phys. Chem., 2005 - annualreviews.org
▪ Abstract This review describes some developments in the theory and application of the
semiclassical initial representation for the treatment of the dynamical and static properties of …
semiclassical initial representation for the treatment of the dynamical and static properties of …
Semiclassical description of molecular dynamics based on initial-value representation methods
▪ Abstract Recent progress in the development of semiclassical methods to describe
quantum effects in molecular dynamics is reviewed. Focusing on rigorous semiclassical …
quantum effects in molecular dynamics is reviewed. Focusing on rigorous semiclassical …
Semiclassical description of nonadiabatic quantum dynamics: Application to the conical intersection in pyrazine
A recently proposed semiclassical approach to the description of nonadiabatic quantum
dynamics [G. Stock and M. Thoss, Phys. Rev. Lett. 78, 578 (1997), X. Sun and WH Miller, J …
dynamics [G. Stock and M. Thoss, Phys. Rev. Lett. 78, 578 (1997), X. Sun and WH Miller, J …