Ab initio nonadiabatic quantum molecular dynamics

BFE Curchod, TJ Martínez - Chemical reviews, 2018 - ACS Publications
The Born–Oppenheimer approximation underlies much of chemical simulation and provides
the framework defining the potential energy surfaces that are used for much of our pictorial …

Coherence in Chemistry: Foundations and Frontiers

JD Schultz, JL Yuly, EA Arsenault, K Parker… - Chemical …, 2024 - ACS Publications
Coherence refers to correlations in waves. Because matter has a wave-particle nature, it is
unsurprising that coherence has deep connections with the most contemporary issues in …

[BUCH][B] Computational Electronics: semiclassical and quantum device modeling and simulation

D Vasileska, SM Goodnick, G Klimeck - 2017 - books.google.com
Starting with the simplest semiclassical approaches and ending with the description of
complex fully quantum-mechanical methods for quantum transport analysis of state-of-the …

Time-dependent quantum-mechanical methods for molecular dynamics

R Kosloff - The Journal of Physical Chemistry, 1988 - ACS Publications
I. Introduction Chemical change is brought about by the motion of electrons and nuclei within
reactingmolecules. The description of this internal motion is the subject of molecular …

Ab initio multiple spawning: Photochemistry from first principles quantum molecular dynamics

M Ben-Nun, J Quenneville… - The Journal of Physical …, 2000 - ACS Publications
The ab initio multiple spawning (AIMS) method is a time-dependent formulation of quantum
chemistry, whereby the nuclear dynamics and electronic structure problems are solved …

[BUCH][B] Airy functions and applications to physics

O Vallée, M Soares - 2010 - books.google.com
Addressed mainly to physicist and chemical physicist, this textbook is the result of a broad
compilation of current knowledge on analytical properties of Airy functions. In particular, the …

Theory and application of the quantum phase-space distribution functions

HW Lee - Physics Reports, 1995 - Elsevier
A review is given of the quantum phase-space distribution functions with emphasis on both
the fundamental characteristics and practical applications of the distribution functions. The …

The semiclassical initial value representation: A potentially practical way for adding quantum effects to classical molecular dynamics simulations

WH Miller - The Journal of Physical Chemistry A, 2001 - ACS Publications
The semiclassical (SC) initial value representation (IVR) provides a potentially practical way
for adding quantum mechanical effects to classical molecular dynamics (MD) simulations of …

Boundary conditions for open quantum systems driven far from equilibrium

WR Frensley - Reviews of Modern Physics, 1990 - APS
This is a study of simple kinetic models of open systems, in the sense of systems that can
exchange conserved particles with their environment. The system is assumed to be one …

Wigner functions and Weyl transforms for pedestrians

WB Case - American Journal of Physics, 2008 - pubs.aip.org
Wigner functions and Weyl transforms of operators offer a formulation of quantum mechanics
that is equivalent to the standard approach given by the Schrödinger equation. We give a …