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Including quantum effects in the dynamics of complex (ie, large) molecular systems
The development in the 1950s and 1960s of crossed molecular beam methods for studying
chemical reactions at the single-collision molecular level stimulated the need and desire for …
chemical reactions at the single-collision molecular level stimulated the need and desire for …
Quantum dynamics of complex molecular systems
Quantum dynamics of complex molecular systems | PNAS PNAS Logo PNAS Logo
ARTICLES Current IssueLatest ArticlesSpecial FeaturesList of IssuesPNAS Nexus Front …
ARTICLES Current IssueLatest ArticlesSpecial FeaturesList of IssuesPNAS Nexus Front …
A derivation of the mixed quantum-classical Liouville equation from the influence functional formalism
We show that the mixed quantum-classical Liouville equation is equivalent to linearizing the
forward-backward action in the influence functional. Derivations are provided in terms of …
forward-backward action in the influence functional. Derivations are provided in terms of …
Surface hop** without momentum jumps: A quantum-trajectory-based approach to nonadiabatic dynamics
We describe a new method for simulating nonadiabatic dynamics using stochastic
trajectories. The method, which we call quantum trajectory surface hop** (QTSH), is a …
trajectories. The method, which we call quantum trajectory surface hop** (QTSH), is a …
Simulation of quantum processes using entangled trajectory molecular dynamics
In this paper, we describe a new method for simulating quantum processes using classical-
like molecular dynamics. The approach is based on solving the quantum Liouville equation …
like molecular dynamics. The approach is based on solving the quantum Liouville equation …
6 semiclassical bohmian dynamics
Quantum mechanics lies at the heart of chemistry. It is impossible to understand the structure
of the Periodic Table, chemical bonding patterns, free energies of chemical reactions …
of the Periodic Table, chemical bonding patterns, free energies of chemical reactions …
Moving boundary truncated grid method: Application to activated barrier crossing with the Klein–Kramers and Boltzmann–BGK models
We exploit the moving boundary truncated grid method for the Klein–Kramers and
Boltzmann–BGK kinetic equations to approach the problem of thermally activated barrier …
Boltzmann–BGK kinetic equations to approach the problem of thermally activated barrier …
Quantum trajectories for the dynamics in the exact factorization framework: A proof-of-principle test
In the framework of the exact factorization of the time-dependent electron–nuclear wave
function, we investigate the possibility of solving the nuclear time-dependent Schrödinger …
function, we investigate the possibility of solving the nuclear time-dependent Schrödinger …
Hurst exponent estimation of locally self-similar Gaussian processes using sample quantiles
JF Coeurjolly - 2008 - projecteuclid.org
This paper is devoted to the introduction of a new class of consistent estimators of the fractal
dimension of locally self-similar Gaussian processes. These estimators are based on convex …
dimension of locally self-similar Gaussian processes. These estimators are based on convex …
[PDF][PDF] Estimating Bohm's quantum force using Bayesian statistics
In this paper we develop an approximate methodológy for estimating the multidimensional
quantum density associated with a statistical bundle of de Broglie–Bohm trajectories. The …
quantum density associated with a statistical bundle of de Broglie–Bohm trajectories. The …