The broad spectrum of research supported in CMMT includes first-principles, quantum many-body, statistical mechanics, classical and quantum Monte Carlo
, and molecular dynamics methods.
To achieve this, they further extended their own quantum Monte Carlo
simulations, developed in recent years.
Among the topics are the accuracy of quantum Monte Carlo
methods for point defects in solids, accurate gap levels and their role in the reliability of other calculated defect properties, predicting polaronic defect states by means of generalized Koopmans density functional calculations, a time-dependent density functional study on the excitation spectrum of point defects in semiconductors, and criteria for selecting which electronic structure method to use.
The physicists used a method called quantum Monte Carlo
(QMC), which was developed during atomic bomb research in World War II.
Much of the book is devoted to special techniques that accelerate the convergence of quantum Monte Carlo
methods and overcome timescale problems.
Pollock, of the Lawrence Livermore (Calif.) National Laboratory, have been working out a refinement they call quantum Monte Carlo
or adaptive Monte Carlo.
A variety of highly sophisticated methods such as quantum monte carlo
, Configuration interaction, Coupled cluster, Tensor networks, Feynman diagrams, Dynamical mean-field theory, Density functional theory, And semi-classical techniques have been developed to deal with the enormous complexity of the many-particle schrdinger equation.
A final thrust of activity will focus on newly-proposed fracton states of matter not captured by usual theories of topological order, And will employ both analytical parton techniques and numerical quantum monte carlo
The 12 papers collected here from the 2005 Advances in Quantum Monte Carlo
Symposium discuss current challenges in the field of quantum chemistry and highlight the application of quantum Monte Carlo
to a variety of physical and chemical problems.