ADF 2006: Difference between revisions
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Xonly: The pure-exchange electron gas formula. Technically this is identical to the Xalpha form | Xonly: The pure-exchange electron gas formula. Technically this is identical to the Xalpha form | ||
(see next)with a value 2/3 for the X-alpha parameter. | (see next)with a value 2/3 for the X-alpha parameter. | ||
Xalpha: the scaled (parameterized) exchange-only formula. When this option is used you may | Xalpha: the scaled (parameterized) exchange-only formula. When this option is used you may | ||
(optionally) specify the X-alpha parameter by typing a numerical value after the string Xalpha | (optionally) specify the X-alpha parameter by typing a numerical value after the string Xalpha | ||
(separated by a blank). If omitted this parameter takes the default value 0.7 | (separated by a blank). If omitted this parameter takes the default value 0.7 | ||
VWN: the parameterization of electron gas data given by Vosko, Wilk and Nusair. | VWN: the parameterization of electron gas data given by Vosko, Wilk and Nusair. | ||
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'''Exchange Part''' | '''Exchange Part''' | ||
Becke: the gradient correction proposed in 1988 by Becke. | Becke: the gradient correction proposed in 1988 by Becke. | ||
PW86x: the correction advocated in 1986 by Perdew-Wang. | PW86x: the correction advocated in 1986 by Perdew-Wang. | ||
PW91x: the exchange correction proposed in 1991 by Perdew-Wang. | PW91x: the exchange correction proposed in 1991 by Perdew-Wang. | ||
mPWx: the modified PW91 exchange correction proposed in 1998 by Adamo-Barone. | mPWx: the modified PW91 exchange correction proposed in 1998 by Adamo-Barone. | ||
PBEx: the exchange correction proposed in 1996 by Perdew-Burke-Ernzerhof. | PBEx: the exchange correction proposed in 1996 by Perdew-Burke-Ernzerhof. | ||
RPBEx: the revised PBE exchange correction proposed in 1999 by Hammer-Hansen-Norskov. | RPBEx: the revised PBE exchange correction proposed in 1999 by Hammer-Hansen-Norskov. | ||
revPBEx: the revised PBE exchange correction proposed in 1998 by Zhang-Wang. | revPBEx: the revised PBE exchange correction proposed in 1998 by Zhang-Wang. | ||
mPBEx: the modified PBE exchange correction proposed in 2002 by Adamo-Barone. | mPBEx: the modified PBE exchange correction proposed in 2002 by Adamo-Barone. | ||
OPTX: the OPTX exchange correction proposed in 2001 by Handy-Cohen. | OPTX: the OPTX exchange correction proposed in 2001 by Handy-Cohen. | ||
'''Correlation Part''' | '''Correlation Part''' | ||
Perdew: the correlation term presented in 1986 by Perdew [30]. | Perdew: the correlation term presented in 1986 by Perdew [30]. | ||
PBEc: the correlation term presented in 1996 by Perdew-Burke-Ernzerhof [26] . | PBEc: the correlation term presented in 1996 by Perdew-Burke-Ernzerhof [26] . | ||
PW91c: the correlation correction of Perdew-Wang (1991), see [24]. | PW91c: the correlation correction of Perdew-Wang (1991), see [24]. | ||
LYP: the Lee-Yang-Parr 1988 correlation correction [31-33]. | LYP: the Lee-Yang-Parr 1988 correlation correction [31-33]. | ||
''' Exchange and Correlation Parts In One Stroke''' | ''' Exchange and Correlation Parts In One Stroke''' | ||
BP86: this is equivalent to Becke + Perdew together. | BP86: this is equivalent to Becke + Perdew together. | ||
PW91: this is equivalent to pw91x + pw91c together. | PW91: this is equivalent to pw91x + pw91c together. | ||
mPW: this is equivalent to mPWx + pw91c together. | mPW: this is equivalent to mPWx + pw91c together. | ||
PBE: this is equivalent to PBEx + PBEc together. | PBE: this is equivalent to PBEx + PBEc together. | ||
RPBE: this is equivalent to RPBEx + PBEc together. | RPBE: this is equivalent to RPBEx + PBEc together. | ||
revPBE: this is equivalent to revPBEx + PBEc together. | revPBE: this is equivalent to revPBEx + PBEc together. | ||
mPBE: this is equivalent to mPBEx + PBEc together. | mPBE: this is equivalent to mPBEx + PBEc together. | ||
BLYP: this is equivalent to Becke (exchange) + LYP (correlation). | BLYP: this is equivalent to Becke (exchange) + LYP (correlation). | ||
OLYP: this is equivalent to OPTX (exchange) + LYP (correlation). | OLYP: this is equivalent to OPTX (exchange) + LYP (correlation). | ||
OPBE: this is equivalent to OPTX (exchange) + PBEc (correlation). | OPBE: this is equivalent to OPTX (exchange) + PBEc (correlation). | ||
XLYP: this is equivalent to XLYPx (exchange, not available separately from LYP) + LYP | XLYP: this is equivalent to XLYPx (exchange, not available separately from LYP) + LYP | ||
(correlation). | (correlation). | ||
LB94: this refers to the XC functional of Van Leeuwen and Baerends. | LB94: this refers to the XC functional of Van Leeuwen and Baerends. | ||
KT1: this refers to the KT1 functional of Keal and Tozer. | KT1: this refers to the KT1 functional of Keal and Tozer. | ||
KT2: this refers to the KT2 functional of Keal and Tozer. | KT2: this refers to the KT2 functional of Keal and Tozer. | ||
Revision as of 14:23, 4 June 2007
Avaliable Functionals
LDA
Xonly: The pure-exchange electron gas formula. Technically this is identical to the Xalpha form (see next)with a value 2/3 for the X-alpha parameter. Xalpha: the scaled (parameterized) exchange-only formula. When this option is used you may (optionally) specify the X-alpha parameter by typing a numerical value after the string Xalpha (separated by a blank). If omitted this parameter takes the default value 0.7 VWN: the parameterization of electron gas data given by Vosko, Wilk and Nusair.
GGA
Exchange Part Becke: the gradient correction proposed in 1988 by Becke. PW86x: the correction advocated in 1986 by Perdew-Wang. PW91x: the exchange correction proposed in 1991 by Perdew-Wang. mPWx: the modified PW91 exchange correction proposed in 1998 by Adamo-Barone. PBEx: the exchange correction proposed in 1996 by Perdew-Burke-Ernzerhof. RPBEx: the revised PBE exchange correction proposed in 1999 by Hammer-Hansen-Norskov. revPBEx: the revised PBE exchange correction proposed in 1998 by Zhang-Wang. mPBEx: the modified PBE exchange correction proposed in 2002 by Adamo-Barone. OPTX: the OPTX exchange correction proposed in 2001 by Handy-Cohen.
Correlation Part Perdew: the correlation term presented in 1986 by Perdew [30]. PBEc: the correlation term presented in 1996 by Perdew-Burke-Ernzerhof [26] . PW91c: the correlation correction of Perdew-Wang (1991), see [24]. LYP: the Lee-Yang-Parr 1988 correlation correction [31-33].
Exchange and Correlation Parts In One Stroke BP86: this is equivalent to Becke + Perdew together. PW91: this is equivalent to pw91x + pw91c together. mPW: this is equivalent to mPWx + pw91c together. PBE: this is equivalent to PBEx + PBEc together. RPBE: this is equivalent to RPBEx + PBEc together. revPBE: this is equivalent to revPBEx + PBEc together. mPBE: this is equivalent to mPBEx + PBEc together. BLYP: this is equivalent to Becke (exchange) + LYP (correlation). OLYP: this is equivalent to OPTX (exchange) + LYP (correlation). OPBE: this is equivalent to OPTX (exchange) + PBEc (correlation). XLYP: this is equivalent to XLYPx (exchange, not available separately from LYP) + LYP
(correlation).
LB94: this refers to the XC functional of Van Leeuwen and Baerends. KT1: this refers to the KT1 functional of Keal and Tozer. KT2: this refers to the KT2 functional of Keal and Tozer.