Exchange-Correlation (XC) Functionals#
Local Density Approximation (LDA) XC Functionals#
Perdew-Zunger (PZ) Functional#
- functionals.PerdewZunger(box_vecs, den)#
Perdew-Zunger (PZ) functional
The Perdew-Zunger (PZ) functional [Phys. Rev. B 23, 5048] is an LDA exchange-correlation functional based on the Perdew-Zunger parameterization of Ceperley and Alder’s free electron gas quantum Monte Carlo simulations.
- Parameters:
box_vecs (torch.Tensor) – Lattice vectors
den (torch.Tensor) – Electron density
- Returns:
PZ XC energy
- Return type:
torch.Tensor
Perdew-Wang (PW) Functional#
- functionals.PerdewWang(box_vecs, den)#
Perdew-Wang (PW) functional
The Perdew-Wang (PW) functional [Phys. Rev. B 45, 13244] is an LDA exchange-correlation functional based on the Perdew-Wang parameterization of Ceperley and Alder’s free electron gas quantum Monte Carlo simulations.
- Parameters:
box_vecs (torch.Tensor) – Lattice vectors
den (torch.Tensor) – Electron density
- Returns:
PW XC energy
- Return type:
torch.Tensor
Chachiyo Functional#
- functionals.Chachiyo(box_vecs, den)#
Chachiyo functional
The Chachiyo functional [J. Chem. Phys. 145, 021101] is an LDA exchange-correlation functional derived non-empirically based on second-order Moller-Plesset perturbation theory.
- Parameters:
box_vecs (torch.Tensor) – Lattice vectors
den (torch.Tensor) – Electron density
- Returns:
Chachiyo XC energy
- Return type:
torch.Tensor
Generelized Gradient Approximation (GGA) XC Functionals#
Perdew-Burke-Ernzerhof (PBE) Functional#
- functionals.PerdewBurkeErnzerhof(box_vecs, den)#
Perdew-Burke-Ernzerhof (PBE) functional
The Perdew-Burke-Ernzerhof (PBE) functional [Phys. Rev. Lett. 77, 3865] is a popular non-empirical GGA exchange-correlation functional.
- Parameters:
box_vecs (torch.Tensor) – Lattice vectors
den (torch.Tensor) – Electron density
- Returns:
PBE XC energy
- Return type:
torch.Tensor