TY - BOOK
ID - 16625
TI - Molecular Dynamics Simulation
AU -
PB - MDPI - Multidisciplinary Digital Publishing Institute
PY - 2014
KW - Computer Simulations
KW - Multiparticle Collision
KW - Markov State Models
KW - Molecular Dynamics
KW - Malliavin Weight Sampling
KW - Nonadiabatic Molecular Dynamics
SN - 9783906980652 9783906980669
AB - Condensed matter systems, ranging from simple fluids and solids to complex multicomponent materials and even biological matter, are governed by well understood laws of physics, within the formal theoretical framework of quantum theory and statistical mechanics. On the relevant scales of length and time, the appropriate ‘first-principles’ description needs only the Schroedinger equation together with Gibbs averaging over the relevant statistical ensemble. However, this program cannot be carried out straightforwardly—dealing with electron correlations is still a challenge for the methods of quantum chemistry. Similarly, standard statistical mechanics makes precise explicit statements only on the properties of systems for which the many-body problem can be effectively reduced to one of independent particles or quasi-particles. [...]
ER -