Density Fitting¶
The Coulomb potential in Band is computed using a method called density fitting. The density fitting scheme in BAND is called Zlm Fit, and it is described in reference [1]. The ZlmFit is also used to compute (when needed) the gradient and hessian of the electron density.
Zlm Fit¶
The idea behind Zlm Fit can be summarized as follows: the total electron density is split into localized atomic densities (in a similar way as the volume is partitioned in the Becke grid). These atomic densities are then approximated by a combination of radial spline functions and real spherical harmonics (Zlm), for which the Coulomb potential can be easily computed.
ZlmFit
Quality [Auto | Basic | Normal | Good | VeryGood | Excellent]
QualityPerRegion
Quality [Basic | Normal | Good | VeryGood | Excellent]
Region string
End
End
ZlmFit- Type:
Block
- Description:
Options for the density fitting scheme ‘ZlmFit’.
Quality- Type:
Multiple Choice
- Default value:
Auto
- Options:
[Auto, Basic, Normal, Good, VeryGood, Excellent]
- GUI name:
Spline Zlm fit
- Description:
Quality of the density-fitting approximation. For a description of the various qualities and the associated numerical accuracy see reference. If ‘Auto’, the quality defined in the ‘NumericalQuality’ will be used.
QualityPerRegion- Type:
Block
- Recurring:
True
- Description:
Sets the ZlmFit quality for all atoms in a region. If specified, this overwrites the globally set quality.
Quality- Type:
Multiple Choice
- Options:
[Basic, Normal, Good, VeryGood, Excellent]
- Description:
The region’s quality of the ZlmFit.
Region- Type:
String
- Description:
The identifier of the region for which to set the quality.
Example: Multiresolution illustrates how to use the QualityPerRegion option.
Expert options¶
ZlmFit
LMargin integer
AllowBoost Yes/No
DensityThreshold float
PartitionFunThreshold float
FGaussianW float
FGridSpacing float
FKSpaceCutOff float
FirstTopoCell integer
LastTopoCell integer
OrderTopoTrick integer
NumStarsPartitionFun integer
End
ZlmFit- Type:
Block
- Description:
Options for the density fitting scheme ‘ZlmFit’.
LMargin- Type:
Integer
- Description:
User-defined l-margin, i.e., l_max for fitting is max(lMargin + l_max_basis_function, 2*l_max_basis_function). Depends on Quality and normally is 4
AllowBoost- Type:
Bool
- Default value:
Yes
- Description:
Allow automatic atom-dependent tuning of maximum l of spherical harmonics expansion. Whether or not this boost is needed for a given atom is based on an heuristic estimate of how complex the density around that atom is.
DensityThreshold- Type:
Float
- Description:
Threshold below which the electron density is considered to be negligible. Depends on Quality and is normally 1.0e-7
PartitionFunThreshold- Type:
Float
- Default value:
0.0
- Description:
Threshold for the partition functions: if an integration point has a partition function weight smaller than this threshold, it will be discarded.
FGaussianW- Type:
Float
- Default value:
1.0
- Description:
Only for 3D periodic systems. Width of the Gaussian functions replacing the S and P Zlms for Fourier transform.
FGridSpacing- Type:
Float
- Description:
Only for 3D periodic systems. Spacing for the Fourier grid. By default, this depends on the quality.
FKSpaceCutOff- Type:
Float
- Description:
Only for 3D periodic systems. Cut-off of the grid in k-space for the Fourier transform.
FirstTopoCell- Type:
Integer
- Default value:
5
- Description:
First cell for the topological extrapolation of the long range part of the Coulomb Potential.
LastTopoCell- Type:
Integer
- Default value:
10
- Description:
Last cell for the topological extrapolation of the long range part of the Coulomb Potential.
OrderTopoTrick- Type:
Integer
- Default value:
3
- Description:
Order of the topological extrapolation of the long range part of the Coulomb Potential.
NumStarsPartitionFun- Type:
Integer
- Default value:
5
- Description:
Number of cell stars to consider when computing the partition function.
STO Fit (Deprecated)¶
In previous version of BAND (pre2014) this was the default option, which is now replaced by Zlm Fit. It is still used in the context of NMR and OldResponse calculations.
References