Ab initio nonadiabatic quantum molecular dynamics
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 …
the framework defining the potential energy surfaces that are used for much of our pictorial …
Coherence in Chemistry: Foundations and Frontiers
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 …
unsurprising that coherence has deep connections with the most contemporary issues in …
[BUCH][B] Computational Electronics: semiclassical and quantum device modeling and simulation
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 …
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 …
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 …
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 …
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 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 …
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 …
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 …
that is equivalent to the standard approach given by the Schrödinger equation. We give a …