Quantum Monte Carlo for Ab Initio calculations of energy-relevant materials
Article first published online: 5 AUG 2013
Copyright © 2013 Wiley Periodicals, Inc.
International Journal of Quantum Chemistry
Volume 114, Issue 2, pages 94–101, 15 January 2014
How to Cite
How to cite this article: Int. J. Quantum Chem. 2014, 114, 94–101. DOI: 10.1002/qua.24526.,
- Issue published online: 5 DEC 2013
- Article first published online: 5 AUG 2013
- Manuscript Accepted: 2 JUL 2013
- Manuscript Revised: 28 JUN 2013
- Manuscript Received: 26 MAY 2013
- DOE. Grant Number: DE-SC0008692
- electronic structure;
- quantum monte carlo
Humanity faces one of its greatest challenges in the move from fossil-fuel based energy sources to alternative sources that do not produce greenhouse gases. New materials design is an important facet of the overall solution, since designed materials have the potential to increase efficiency in areas ranging from solar electricity generation to energy storage and distribution technologies. In that context, it is vital to be able to predict the properties of materials from basic physical principles. While traditional electronic structure techniques such as the ubiquitous density functional theory (DFT) are very important in this goal, there are many cases where current implementations of DFT fail in a design-important way. Among other solutions, quantum Monte Carlo techniques have emerged as a practical way to obtain predictive power for challenging materials. This perspective highlights some recent advances in this field, concentrating in particular on the effect that quantum Monte Carlo methods have and will have on our energy challenge. © 2013 Wiley Periodicals, Inc.