IMAGE_CHARGE
References: Golze2013
Inclusion of polarization effects within the image charge approach for systems where QM molecules are physisorbed on e.g. metal surfaces described by MM. This correction introduces only a very small overhead. QM box size has to be equal to MM box size. [Edit on GitHub]
Subsections
Keywords
Keyword descriptions
- DETERM_COEFF
Type: enum
Default: CALC_MATRIX
Usage: DETERM_COEFF ITERATIVEDescription: Specifies how the coefficients are determined.
Valid values:
CALC_MATRIXCalculates image matrix and solves linear set of equationsITERATIVEUses an iterative scheme to calculate the coefficients
Mentions: ⭐Image Charges
- EXT_POTENTIAL
Type: real
Default: 0.00000000E+000 [volt]
Usage: EXT_POTENTIALDescription: External potential applied to the metal electrode
Mentions: ⭐Image Charges
- IMAGE_MATRIX_METHOD
Type: enum
Default: MME
Usage: IMAGE_MATRIX_METHOD MMEDescription: Method for calculating the image matrix.
Valid values:
GPWUses Gaussian Plane Wave method [Golze2013]MMEUses MiniMax-Ewald method (ERI_MME subsection)
Mentions: ⭐Image Charges
- IMAGE_RESTART_FILE_NAME
Type: string
Usage: IMAGE_RESTART_FILE_NAMEDescription: File name where to read the image matrix used as preconditioner in the iterative scheme
- MM_ATOM_LIST
Type: integer[ ]
Repeatable: yes
Usage: MM_ATOM_LIST 1 2 3 or 1..3Description: List of MM atoms carrying an induced Gaussian charge. If this keyword is not given, all MM atoms will carry an image charge.
Mentions: ⭐Image Charges
- RESTART_IMAGE_MATRIX
Type: logical
Default: F
Lone keyword: T
Usage: RESTART_IMAGE_MATRIXDescription: Restart the image matrix. Useful when calculating coefficients iteratively (the image matrix is used as preconditioner in that case)
Mentions: ⭐Image Charges
- WIDTH
Type: real
Default: 3.00000000E+000 [angstrom^-2]
Usage: WIDTHDescription: Specifies the value of the width of the (induced) Gaussian charge distribution carried by each MM atom.
Mentions: ⭐Image Charges