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The chapters in this monograph are contributions from the Advances
in Quantum Monte Carlo symposium held at Pacifichem 2010,
International Chemical Congress of Pacific Basin Societies. The
symposium was dedicated to celebrate the career of James B.
Anderson, a notable researcher in the field. Quantum Monte Carlo
provides an ab initio solution to the Schroedinger equation by
performing a random walk through configuration space in imaginary
time. Benchmark calculations suggest that its most commonly-used
variant, "fixed-node" diffusion Monte Carlo, estimates energies
with an accuracy comparable to that of high-level coupled-cluster
calculations. These two methods, each having advantages and
disadvantages, are complementary "gold-standards" of quantum
chemistry. There are challenges facing researchers in the field,
several of which are addressed in the chapters in this monograph.
These include improving the accuracy and precision of quantum Monte
Carlo calculations; understanding the exchange nodes and utilizing
the simulated electron distribution; extending the method to large
and/or experimentally-challenging systems; and developing hybrid
molecular mechanics/dynamics and Monte Carlo algorithms.
Advances in Quantum Monte Carlo confronts the challenges in quantum
mechanics that have become progressively more prevalent in the last
five years. This book will cover the needed advances in Quantum
Monte Carlo methods including improvements and a complete range of
applications. Advances in Quantum Monte Carlo will also include a
complete spectrum of applications.
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