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Quantum Monte Carlo for electrons in real materials

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QWalk is a program developed to perform high accuracy quantum Monte Carlo calculations of electronic structure in molecules and solids. It is specifically designed as a research vehicle for new algorithms and method developments, as well as being able to scale up to large system sizes.

QWalk is freely available for download. We only ask that you let us know who you are before you download it by registering as a user. This helps us continue to have funding.

For users

When starting, go in this order.

For developers


The development of the QWalk code has been aided by a number of generous grants. These include: * DOE FG02-12ER46875 * NSF ACI-0904794 and DMR 12-06242 * XSEDE time allocations at TACC and NICS * PRAC award on Blue Waters at NCSA