Recent News

Charge density difference in phosphorene

Phosphorene is a two dimensional material whose direct semiconducting band-gap, high carrier mobility and sensitivity to strain make it promising for applications. 

 

Notes

This is a bugfix release and recommended update.

QMCPACK updates

  • Added numerical tolerance to check of jastrow cutoff and Wigner Seitz radius.
  • CMake correctly configures when MPI is not present.
  • Improved support for test coverage measurements.
  • Added unit tests for some estimators.

NEXUS

  • IPython compatible exit handling (from Duy Le)

Notes

This release incorporates an improved DMC equilibration scheme, numerous bugfixes, small improvements, and significantly improved testing. It is a recommended update.