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
- 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
- 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?)