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

Conference · Fri Aug 01 04:00:00 EDT 2008

DOI:https://doi.org/10.1088/1742-6596/125/1/012057· OSTI ID:958904

Esler, Kenneth ^[1]; Kim, Jeongnim ^[1]; Ceperley, David ^[1]; Purwanto, Wirawan ^[1]; Walter, Eric ^[1]; Krakauer, Henry ^[2]; Zhang, Shiwei ^[1]; Kent, Paul ^[1]; Hennig, Richard ^[1]; Bajdich, Michal ^[1]; Kolorenc, Jindrich ^[1]; Mitas, Lubos ^[1]; Srinivasan, Ashok ^[1]

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1. ORNL
2. College of William and Mary, Williamsburg, VA

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 Schroedinger 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 scientific discovery across a broad spectrum of disciplines. The current methods perform very efficiently at the terascale. The quantum Monte Carlo Endstation project is a collaborative effort among researchers in the field to develop a new generation of algorithms, and their efficient implementations, which will take advantage of the upcoming petaflop 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.

• Research Organization: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-00OR22725
• OSTI ID: 958904
• Country of Publication: United States
• Language: English

Related Subjects

77 NANOSCIENCE AND NANOTECHNOLOGY
97 MATHEMATICS AND COMPUTING
ACCURACY
ALGORITHMS
ATOMS
EFFICIENCY
ELECTRONIC STRUCTURE
MONTE CARLO METHOD
OXIDES
RELIABILITY
TRANSITION ELEMENTS
WATER