Quantum Monte Carlo for Ab Initio calculations of energy-relevant materials

Research output: Contribution to journalReview articlepeer-review


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. Calculating the properties of electrons using random samples can lead to much higher accuracy solutions of the Schröedinger equation. This class of methods, called quantum Monte Carlo methods, has begun to make a significant impact on predictive calculations for energy-relevant materials. This perspective summarizes the methods and some of their impacts.

Original languageEnglish (US)
Pages (from-to)94-101
Number of pages8
JournalInternational Journal of Quantum Chemistry
Issue number2
StatePublished - Jan 15 2014


  • electronic structure
  • energy
  • quantum monte carlo

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry


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