Molecular Dynamics Simulations with Quantum Mechanics/Molecular Mechanics and Adaptive Neural Networks

Adaptive Multilevel Splitting in Molecular Dynamics Simulations.

Adaptive Multilevel Splitting (AMS) is a replica-based rare event sampling method that has been used successfully in high-dimensional stochastic simulations to identify trajectories across a high potential barrier separating one metastable state from another, and to estimate the probability of observing such a trajectory. An attractive feature of AMS is that, in the limit of a large number of r...

Quantum Molecular Dynamics Simulations of Conjugated Polymers

The softness of conjugated polymers leads to strong coupling between polymer’s electrons and lattice vibrations. Therefore, it is necessary to perform quantum molecular dynamics computer simulations in order to study their electronic and optical properties at molecular level. We have used self-consistent molecular dynamics calculations with inter-atomic forces evaluated from quantum mechanical ...

Statistical mechanics for neural networks with continuous - time dynamics

The present paper is intended to summariz our " rent knowledge about the long-time behaviour of nehwrks of graded response neurons with continuous-time dynamics. We demonstrate the workings of our previously developed statistical-mechanical approach to continuous-time dynamics by applying it to networks with various forms of synaptic organization (leaming rules), and neural composition (neuron-...

Modeling and Control of Gas Turbine Combustor with Dynamic and Adaptive Neural Networks (TECHNICAL NOTE)

Molecular Dynamics of Heat Transfer and Quantum Mechanics

Molecular Dynamics (MD) is used in computational heat transfer to determine the thermal response of nanostructures. Finding basis in classical statistical mechanics, MD relates the thermal energy of the atom to its momentum by the equipartition theorem. Momenta of atoms in an ensemble are determined by solving Newton’s equations with inter-atomic forces derived from Lennard-Jones potentials. St...