sc::PBEXFunctional Class Reference

Implements the Perdew-Burke-Ernzerhof (PBE) exchange functional. More...

#include <functional.h>

Inheritance diagram for sc::PBEXFunctional:

Public Member Functions
	PBEXFunctional (const Ref< KeyVal > &)
	PBEXFunctional (StateIn &)
void	save_data_state (StateOut &)
	Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them.
int	need_density_gradient ()
void	point (const PointInputData &, PointOutputData &)
Protected Member Functions
void	spin_contrib (const PointInputData::SpinData &, double &mpw, double &dmpw_dr, double &dmpw_dg)
void	init_constants ()
Protected Attributes
double	mu
double	kappa

Detailed Description

Implements the Perdew-Burke-Ernzerhof (PBE) exchange functional.

John P. Perdew, Kieron Burke, and Yue Wang, Phys. Rev. B, 54(23), pp. 16533-16539, 1996.

John P. Perdew, Kieron Burke, and Matthias Ernzerhof, Phys. Rev. Lett., 77(18), pp. 3865-3868 1996.

See also the comment and reply discussing the revPBE modification which adjusts the value of kappa:

Yingkai Zhang and Weitao Yang, Phys. Rev. Lett., 80(4), pp. 890, 1998.

John P. Perdew, Kieron Burke, and Matthias Ernzerhof, Phys. Rev. Lett., 80(4), pp. 891, 1998.

void sc::PBEXFunctional::save_data_state ( StateOut & ) [virtual]

Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them.

This must be implemented by the derived class if the class has data.

Reimplemented from sc::DenFunctional.

The documentation for this class was generated from the following file: