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Classical Molecular Dynamics
"... An introduction to classical molecular dynamics simulation is presented. In addition to somehistorical notes, an overview is given over particle models, integrators and different ensemble techniques. In the end, methods are presented for parallisation of short range interaction potentials. The effi ..."
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An introduction to classical molecular dynamics simulation is presented. In addition to somehistorical notes, an overview is given over particle models, integrators and different ensemble techniques. In the end, methods are presented for parallisation of short range interaction po
Computational Limits of Classical Molecular Dynamics Simulations
"... The system sizes and time scales accessible by classical molecular dynamics techniques on currentgeneration parallel supercomputers are briefly discussed. The implications for simulation of glasses and glass forming materials now and in the near future are highlighted. 1 Introduction Classi ..."
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The system sizes and time scales accessible by classical molecular dynamics techniques on currentgeneration parallel supercomputers are briefly discussed. The implications for simulation of glasses and glass forming materials now and in the near future are highlighted. 1 Introduction
Exponential Integrators For QuantumClassical Molecular Dynamics
 BIT
, 1998
"... We study time integration methods for equations of mixed quantumclassical molecular dynamics in which Newtonian equations of motion and Schrödinger equations are nonlinearly coupled. Such systems exhibit different time scales in the classical and the quantum evolution, and the solutions are typic ..."
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We study time integration methods for equations of mixed quantumclassical molecular dynamics in which Newtonian equations of motion and Schrödinger equations are nonlinearly coupled. Such systems exhibit different time scales in the classical and the quantum evolution, and the solutions
An Explicit and Symplectic Integrator for QuantumClassical Molecular Dynamics
, 1995
"... This paper presents an explicit and symplectic integrator called PICKABACK for quantumclassical molecular dynamics. This integration scheme is time reversible and unitary in the quantum part. We use the Lie formalism in order to construct a formal evolution operator which then is split using the St ..."
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This paper presents an explicit and symplectic integrator called PICKABACK for quantumclassical molecular dynamics. This integration scheme is time reversible and unitary in the quantum part. We use the Lie formalism in order to construct a formal evolution operator which then is split using
Thermal Conductivity of Solid Argon by Classical Molecular Dynamics
, 1998
"... Following the GreenKubo formalism in linear response theory, the lattice thermal conductivity of solid argon is determined by using classical molecular dynamics simulation to calculate the heat current correlation function. Comparing the absolute conductivities obtained using the LennardJones poten ..."
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Following the GreenKubo formalism in linear response theory, the lattice thermal conductivity of solid argon is determined by using classical molecular dynamics simulation to calculate the heat current correlation function. Comparing the absolute conductivities obtained using the Lennard
Second Order Transitions in QuantumClassical Molecular Dynamics
, 1998
"... Mixed quantumclassical models have attracted considerable interest due to the expectation that they correctly describe nonadiabatic processes of full quantum dynamics. One of these models, the socalled QCMD model, represents most degrees of freedom of the molecular system by the means of class ..."
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Mixed quantumclassical models have attracted considerable interest due to the expectation that they correctly describe nonadiabatic processes of full quantum dynamics. One of these models, the socalled QCMD model, represents most degrees of freedom of the molecular system by the means
Multiple TimeScales in Classical and QuantumClassical Molecular Dynamics
 Journal of Computational Physics
, 1998
"... The existence of multiple time scales in molecular dynamics poses interesting and challenging questions from an analytical as well as from a numerical point of view. In this paper, we consider simplified models with two essential time scales and describe how these two time scales interact. The discu ..."
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. The discussion focuses on classical molecular dynamics (CMD) with fast bond stretching and bending modes and the, so called, quantumclassical molecular dynamics (QCMD) model where the quantum part provides the highlyoscillatory solution components. The analytic results on the averaging over fast degrees
Symplectic MultipleTimeStepping Integrators for QuantumClassical Molecular Dynamics
 Lecture Notes in Computational Science and Engineering
, 1998
"... . The overall Hamiltonian structure of the QuantumClassical Molecular Dynamics model makes  analogously to classical molecular dynamics  symplectic integration schemes the methods of choice for longterm simulations. This has already been demonstrated by the symplectic PICKABACK method [12]. How ..."
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Cited by 4 (2 self)
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. The overall Hamiltonian structure of the QuantumClassical Molecular Dynamics model makes  analogously to classical molecular dynamics  symplectic integration schemes the methods of choice for longterm simulations. This has already been demonstrated by the symplectic PICKABACK method [12
On the Singular Limit of the QuantumClassical Molecular Dynamics Model
 SIAM J. APPL. MATH
, 1996
"... In molecular dynamics applications there is a growing interest in socalled mixed quantumclassical models. These models describe most atoms of the molecular system by the means of classical mechanics but an important, small portion of the system by the means of quantum mechanics. A particularly ..."
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Cited by 13 (4 self)
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In molecular dynamics applications there is a growing interest in socalled mixed quantumclassical models. These models describe most atoms of the molecular system by the means of classical mechanics but an important, small portion of the system by the means of quantum mechanics. A
Results 1  10
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