Skip to content

SPARC v1.0.0

Choose a tag to compare

View all tags
@phanish-suryanarayana phanish-suryanarayana released this 13 May 15:38
· 524 commits to master since this release
v1.0.0
33965e8
This commit was created on GitHub.com and signed with GitHub’s verified signature. The key has expired.
GPG key ID: 4AEE18F83AFDEB23
Expired
Verified
Learn about vigilant mode.

SPARC is an open-source software package for the accurate, effcient, and scalable solution of the Kohn-Sham density functional theory (DFT) problem. The main features of SPARC v1.0.0 include

  • Isolated systems such as molecules and clusters as well as extended systems such as crystals, surfaces, and wires.
  • Calculation of ground state energy, atomic forces, and stress tensor.
  • Unconstrained collinear magnetization via spin polarized calculations.
  • Structural relaxation and quantum molecular dynamics (QMD).
  • Local and semilocal exchange correlation functionals.
  • ONCV and TM pseudopotentials in psp8 (ABINIT) format.
Assets 2
Loading