Molecular dynamics theory

LINEAR RESPONSE THEORY IN CONNECTION TO DENSITY FUNCTIONAL THEORY/MOLECULAR DYNAMICS AND COUPLED CLUSTER/MOLECULAR DYNAMICS METHODS... 

In the volumes to come, special attention will be devoted to the following subjects the quantum theory of closed states, particularly the electronic structure of atoms, molecules, and crystals the quantum theory of scattering states, dealing also with the theory of chemical reactions the quantum theory of time-dependent phenomena, including the problem of electron transfer and radiation theory molecular dynamics statistical mechanics and general quantum statistics condensed matter theory in general quantum biochemistry and quantum pharmacology the theory of numerical analysis and computational techniques. 

Electronic Structure/Basic Theory Molecular Dynamics Simulations Computer-Aided Chemical Discovery... 

Expanded material includes collision theory-, transition state theory, molecular dynamics, and molecular chemical reaction engineering (DFT) to study rate constants. Many of the new home problems reflect this wide range of application. 

Beyond linear response theory, molecular dynamics has the capability in principle of simulating processes which are well away from equilibrium. This capability has been exploited in the development of nonequilibrium molecular dynamics, as described by Hoover and Ashurst, and recently reviewed by Hoover.The technique is to modify the equations of motion, which in effect couples the system to momentum and energy reservoirs, so that the computer can simulate a nonequilibrium steady state. Applications Include viscous flows, heat flows, and chemical reactions. 

Benes, O., Zeller, R, Salanne, M., and Konings, R.J.M. (2009) Density functional theory, molecular dynamics, and differential scanning calorimetry study of the RbF-CsF phase diagram. J. Chem. Phys, 130, 134716. 

Intermolecular Interactions by Perturbation Theory Molecular Dynamics and Hybrid Monte Carlo in Systems with Multiple Time Scales and Long-range Forces Reference System Propagator Algorithms Molecular Dynamics Simulations of Nucleic Acids Molecular Dynamics Studies of Lipid Bilayers Molecular Dynamics Techniques and Applications to Proteins Monte Carlo Simulations for Liquid Monte Carlo Simulations for Polymers. 

Monte Carlo - Theory Molecular dynamics - Liquids MD - Proteins... 

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