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: enum = CALC_MATRIX

Usage: DETERM_COEFF ITERATIVE

Valid values:

  • CALC_MATRIX Calculates image matrix and solves linear set of equations

  • ITERATIVE Uses an iterative scheme to calculate the coefficients

Mentions: ⭐Image Charges

Specifies how the coefficients are determined. [Edit on GitHub]

EXT_POTENTIAL: real = 0.00000000E+000 [volt]

Usage: EXT_POTENTIAL

Mentions: ⭐Image Charges

External potential applied to the metal electrode [Edit on GitHub]

IMAGE_MATRIX_METHOD: enum = MME

Usage: IMAGE_MATRIX_METHOD MME

Valid values:

  • GPW Uses Gaussian Plane Wave method [Golze2013]

  • MME Uses MiniMax-Ewald method (ERI_MME subsection)

Mentions: ⭐Image Charges

Method for calculating the image matrix. [Edit on GitHub]

IMAGE_RESTART_FILE_NAME: string

Usage: IMAGE_RESTART_FILE_NAME

File name where to read the image matrix used as preconditioner in the iterative scheme [Edit on GitHub]

MM_ATOM_LIST: integer

Keyword can be repeated.

Usage: MM_ATOM_LIST 1 2 3 or 1..3

Mentions: ⭐Image Charges

List of MM atoms carrying an induced Gaussian charge. If this keyword is not given, all MM atoms will carry an image charge. [Edit on GitHub]

RESTART_IMAGE_MATRIX: logical = F

Lone keyword: T

Usage: RESTART_IMAGE_MATRIX

Mentions: ⭐Image Charges

Restart the image matrix. Useful when calculating coefficients iteratively (the image matrix is used as preconditioner in that case) [Edit on GitHub]

WIDTH: real = 3.00000000E+000 [angstrom^-2]

Usage: WIDTH

Mentions: ⭐Image Charges

Specifies the value of the width of the (induced) Gaussian charge distribution carried by each MM atom. [Edit on GitHub]