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M-SPARC v2.0.0

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@phanish-suryanarayana phanish-suryanarayana released this 11 Dec 16:40
· 41 commits to master since this release
v2.0.0
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The new features of M-SPARC v2.0.0 include

  • Spin-orbit coupling (SOC)
  • Dispersion interactions through DFT-D3, vdW-DF1, and vdW-DF2
  • Meta-GGA (SCAN) exchange-correlation functional
  • Hybrid exchange-correlation functionals
  • Testing framework
  • Soft and transferable table of SPMS pseudopotentials
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