Extending quantum chemistry of bound states to electronic resonances
Electronic resonances are metastable states with finite lifetime embedded in the ionization
or detachment continuum. They are ubiquitous in chemistry, physics, and biology …
or detachment continuum. They are ubiquitous in chemistry, physics, and biology …
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 theory of electronically nonadiabatic dynamics: Results of a linearized approximation to the initial value representation
A linearized approximation to the semiclassical initial value representation (SC-IVR),
referred to herein as the LSC-IVR, was used by us in a recent paper [J. Chem. Phys. 108 …
referred to herein as the LSC-IVR, was used by us in a recent paper [J. Chem. Phys. 108 …
Forward–backward initial value representation for semiclassical time correlation functions
The semiclassical (SC) initial value representation (IVR) for the time evolution operator e−
iĤt/ℏ involves a phase space integral over the initial conditions of classical trajectories. It is …
iĤt/ℏ involves a phase space integral over the initial conditions of classical trajectories. It is …
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 …
Coherent state based solutions of the time-dependent Schrödinger equation: hierarchy of approximations to the variational principle
M Werther, SL Choudhury… - International Reviews in …, 2021 - Taylor & Francis
In this review, we give a comprehensive comparison of the most widely used coherent state
(CS) based methods to solve the time-dependent Schrödinger equation (TDSE). Starting …
(CS) based methods to solve the time-dependent Schrödinger equation (TDSE). Starting …
A relationship between semiclassical and centroid correlation functions
A general relationship is established between semiclassical and centroid-based methods for
calculating real-time quantum-mechanical correlation functions. It is first shown that the …
calculating real-time quantum-mechanical correlation functions. It is first shown that the …
On the semiclassical description of quantum coherence in thermal rate constants
An earlier paper of ours [J. Chem. Phys. 108, 9726 (1998)] used an approximate (linearized)
version of the semiclassical initial value representation (SC-IVR) to calculate reactive flux …
version of the semiclassical initial value representation (SC-IVR) to calculate reactive flux …
Complex-scaled equation-of-motion coupled-cluster method with single and double substitutions for autoionizing excited states: Theory, implementation, and …
Theory and implementation of complex-scaled variant of equation-of-motion coupled-cluster
method for excitation energies with single and double substitutions (EOM-EE-CCSD) is …
method for excitation energies with single and double substitutions (EOM-EE-CCSD) is …
Semiclassical calculation of chemical reaction dynamics via wavepacket correlation functions
DJ Tannor, S Garashchuk - Annual Review of Physical …, 2000 - annualreviews.org
Calculation of chemical reaction dynamics is central to theoretical chemistry. The majority of
calculations use either classical mechanics, which is computationally inexpensive but …
calculations use either classical mechanics, which is computationally inexpensive but …