用户工具

站点工具

本页面的其他翻译:
  • zh

adf:othervaluenames_band

物理量列表

  • rho(fit), The fitted density.
  • v(coulomb), The Coulomb potential.
  • vxc[rho(fit)], the XC potential (using the fitted density)
  • vxc[rho], XC potential of the exact density
  • rho, The density
  • |gradRho|, The norm of the gradient of the density
  • tau, The symmetric kinetic energy density
  • LDOS, The local density of states. (See LDOS key)
  • elf[rho], The electron localization function

其它更复杂一些的:

  • rho(deformation/fit), the fitted deformation density
  • rho(atoms), The density of the startup atoms
  • v(coulomb/atoms), The Coulomb potential of the start density
  • s[rho], Reduced density gradient. Common ingredient for XC functionals
  • s[rho(fit)], Same as above, now for the fit density
  • alpha[rho], Ingredient for some meta-GGAs
adf/othervaluenames_band.txt · 最后更改: 2018/05/08 18:19 由 liu.jun

© 2014-2022 费米科技(京ICP备14023855号