Quantum Monte Carlo in the Sciences

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Quantum Monte Carlo techniques provide some of the most accurate solutions to quantum mechanical problems. This allows theoretical predictions for many problems at the forefront of research.

Here are some recent high-profile publications featuring QMC results:

• QMC for Hydrogen Storage, DMC calculations were used to calculate the binding energy of H_2 molecules to doped carbon fullerenes. LDA and GGA functionals disagree about whether hydrogen is even bound to these substrates and DMC was able to resolve this controversy and guide experimentalists searching for new hydrogen storage materials. [Article: http://link.aps.org/abstract/PRL/v96/e016102]

• Supersolid Helium. QMC calculations are testing proposed explanations of current experiments on supersolid states of helium. Highly correlated bosonic systems should be a breeze for PIMC! Here are a few recent PIMC publications that have found solid 4He to be normal (not a supersolid; there is new experimental evidence supporting these calculations):
  • Superglass Phase of ⁴He, Massimo Boninsegni, Nikolay Prokof'ev, and Boris Svistunov, Phys. Rev. Lett. 96, 105301 (2006).
  • Off-Diagonal Long-Range Order in Solid ⁴He, Bryan K. Clark and D. M. Ceperley, Phys. Rev. Lett. 96, 105302 (2006).
  • Commentary by PW Anderson.

• Evolution of nuclear spectra with nuclear forces, by R.B. Wiringa and Steven C. Pieper, Phys. Rev. Lett. 89, 182501 (2003). This application of highly accurate QMC methods to nuclear physics is also featured in a Physical Review Focus article, Missing Nuclei:Gone for a Reason.

• Quantum Monte Carlo Calculations of Nanostructure Optical Gaps: Application to Silicon Quantum Dots by Andrew J. Williamson, Jeffrey C. Grossman, Randolph Q. Hood, Aaron Puzder, and Giulia Galli, Phys. Rev. Lett. 89, 196803 (2002). Using large-scale diffusion QMC simulations, the authors calculate the color of light emmited from silicon nanocrystals as a function of diameter. These calculations have established QMC as the leading theoretical tool for determining optical properties of nanoclusters with 100-1000 atoms.

• Energy optimizing quantum Monte Carlo wave functions

For a thorough list of QMC publications organized by application, see the QMC applications page.

(The goal of this list is to let people outside the QMC community know some of the impact QMC is having on science. Please give suggestions for new articles or improvements. Idealy this page could develop into "science news" headlines and a directory of important applications. How often does QMC find its way into Science or Nature articles, or into the popular media? Do we have any quantum chemistry applications we can feature?)