Paul Kent Publications

Quantum Monte Carlo algorithms for electronic structure at the petascale; the endstation project

Journal of Physics: Conference Series 125 012057 (2008)

Over the past two decades, continuum quantum Monte Carlo (QMC) has proved to be an invaluable tool for predicting of the properties of matter from fundamental principles. By solving the Schrodinger equation through a stochastic projection, it achieves the greatest accuracy and reliability of methods available for physical systems containing more than a few quantum particles. QMC enjoys scaling favorable to quantum chemical methods, with a computational effort which grows with the second or third power of system size. This accuracy and scalability has enabled scientiÞc discovery across a broad spectrum of disciplines. The current methods perform very effciently at the terascale. The quantum Monte Carlo Endstation project is a collaborative effort among researchers in the Þeld to develop a new generation of algorithms, and their effcient implementations, which will take advantage of the upcoming petaßop architectures. Some aspects of these developments are discussed here. These tools will expand the accuracy, efficiency and range of QMC applicability and enable us to tackle challenges which are currently out of reach. The methods will be applied to several important problems including electronic and structural properties of water, transition metal oxides, nanosystems and ultracold atoms.

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