METHODS

published: 14 August 2018

doi: 10.3389/fphy.2018.00086

GTPack: A Mathematica Group

Theory Package for Application in
Solid-State Physics and Photonics
R. Matthias Geilhufe 1* and Wolfram Hergert 2*
1
Nordita, KTH Royal Institute of Technology, Stockholm University, Stockholm, Sweden, 2 Institute of Physics, Martin Luther
University Halle-Wittenberg, Halle, Germany

We present the Mathematica group theory package GTPack providing about 200
additional modules to the standard Mathematica language. The content ranges from
basic group theory and representation theory to more applied methods like crystal field
theory, tight-binding and plane-wave approaches capable for symmetry based studies
in the fields of solid-state physics and photonics. GTPack is freely available via http://
GTPack.org. The package is designed to be easily accessible by providing a complete
Mathematica-style documentation, an optional input validation and an error strategy.
We illustrate the basic framework of the package and show basic examples to present
Edited by: the functionality. Furthermore, we give a complete list of the implemented commands
Jinjin Li,
Shanghai Jiao Tong University, China including references for algorithms within the Supplementary Material.
Reviewed by: Keywords: mathematica, group theory, computational algebra, group theory package, GTPack
Edoardo Milotti,
University of Trieste, Italy
Sungwoo Ahn,
East Carolina University, United States
INTRODUCTION
Jiarui Zhang,
Symmetry and symmetry breaking are basic concepts of nature. Thus, arguments based on
Boston University, United States
the symmetry of the considered system play a significant role within almost all branches of
*Correspondence:
physics. Group theory represents the mathematical language to deal with symmetry, since
R. Matthias Geilhufe
geilhufe@kth.se
all transformations that leave a physical system invariant (usually described in terms of
Wolfram Hergert transformations of algebraic or differential equations) naturally form a group. The application of
wolfram.hergert@physik.uni-halle.de group theory in physics has a long tradition ranging back to the beginning of the twentieth century
[1, 2]. Concentrating on solid-state and condensed matter physics, examples for the application
Specialty section: of group theory can be found in the theory of the degeneracy of energy bands [3], color centers,
This article was submitted to d0 magnetism and impurity states [4–6], optical transitions [7], phase transitions, atoms and
Computational Physics, molecules on surfaces [8], x-ray diffraction and crystallography in Fourier space [9], construction of
a section of the journal effective low-energy excitation Hamiltonians [10], the classification of the superconducting states
Frontiers in Physics
of matter [11–15], and, more recently, topological band theory [16–20] and topological quantum
Received: 15 January 2018 computation [21]. Due to the similarity of the underlying formalism, several concepts can be
Accepted: 23 July 2018 transferred to the field of photonics, for example, the band theory of photonic crystals [22–24],
Published: 14 August 2018
impurities and defect modes [25], and selection rules and uncoupled modes [26, 27].
Citation: In many cases, non-trivial results can be obtained from basic group theoretical information like
Geilhufe RM and Hergert W (2018)
the characters of the irreducible representations or the Clebsch-Gordan coefficients. In the past
GTPack: A Mathematica Group
Theory Package for Application in
decades these information were tabulated in various books (e.g., [28, 29]). A comprehensive and
Solid-State Physics and Photonics. widely used online group theory tool is provided by the Bilbao crystallographic server [30]. The
Front. Phys. 6:86. work with printed group theory tables is not suitable for automation and the probability of copying
doi: 10.3389/fphy.2018.00086 and pasting misprints is high. However, modern computer algebra systems are capable to provide

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Geilhufe and Hergert GTPack: A Mathematica Group Theory Package

the same information, assumed that the necessary algorithms calculation of classes, multiplication tables, left and right cosets
are implemented. Especially, the computer algebra system and several logical commands to check for groups, Abelian
GAP (groups, algorithms and programming) [31] represents groups, subgroups or invariant subgroups. Modules needed
a powerful program to deal with computationally demanding for basic representation theory are contained in the package
questions in abstract algebra. Similarly, the computer algebra RepresentationTheory.m. This package comprises the calculation
system Mathematica is well established within the research of character tables, handling of irreducible representations, the
community. However, a stable group theory package designed for calculation of Clebsch-Gordan coefficients, etc.. Modules for the
applications in solid-state physics and photonics is not included installation of point and space groups or symmetry elements can
in the standard version. be found in Install.m.
The development of the Mathematica group theory package The second class “structure” comprises of the packages
GTPack was designed to fill this gap. The functionality was CrystalStructure.m, Lattice.m and Molecules.m. Within
planned to cover both, an application in active research and an CrystalStructure.m, modules for loading, saving and handling
application in university teaching. Therefore a main focus is the of crystal structures can be found. Modules with similar
development of a user-friendly application, via self-explanatory functionality but specialized on molecules are contained within
names for new commands, a comprehensive documentation Molecules.m. The construction and manipulation of atomic
system and an optional input validation. clusters as well as several commands for dealing with the
The aim of the paper is to report on the initial version reciprocal space are summarized in the package Lattice.m.
of the Mathematica group theory package GTPack which is Next to basic group theory GTPack also contains
freely available for academic usage via http://GTPack.org. In subpackages for particular applications in solid state physics
the first part of the paper we introduce the main functionality and photonics. The third class “Applications” contains the
and structure of the package. Afterwards we give general subpackages CrystalField.m, ElectronicStructure.m, Photonics.m,
information about the implementation of the commands. In the PseudoPotential.m, TightBinding.m and Vibrations.m. The
last part we provide simple examples to illustrate the package. crystal field package CrystalField.m is capable of automatically
The Supplementary Material contains a full reference of all generating crystal field Hamiltonians. Furthermore, it contains
implemented modules. A more comprehensive guide about the generation of standard operator equivalents like Stevens
applied group theory in connection to GTPack can be found in [33] and Buckmaster-Smith-Thornley [34] operators. GTPack
Hergert and Geilhufe [32]. also allows for electronic structure calculations for periodic
systems, i.e., crystals, in the framework of the tight-binding
FUNCTIONALITY AND STRUCTURE and the pseudopotential approximation. Modules to construct
tight-binding Hamiltonians are summarized in TightBinding.m
According to the functionality of the modules, GTPack is and modules for the pseudopotential approximation in
divided into various subpackages as illustrated in Figure 1. In PseudoPotential.m. The calculation of band structures, density
general, the subpackages can be assembled in three groups, of states as well as the calculation of a Fermi surface is
“basic functionality,” “structure,” and “applications.” Subpackages practically independent of the underlying model Hamiltonian.
belonging to the class of “basic functionality” are Auxiliary.m, Therefore such commands are contained within the package
Basic.m, Install.m and RepresentationTheory.m. The package ElectronicStructure.m. In the framework of plane-waves it is also
Auxiliary.m contains modules which are needed by GTPack possible to calculate the band structure of photonic crystals. The
or extend the general Mathematica language. Among others necessary modules for the construction of the master equation
tesseral harmonics (real spherical harmonics) were added and for various geometrical objects can be found in the package
also the Cartesian form of tesseral and spherical harmonics Photonics.m. Commands for the investigation of phonons or
was implemented. Furthermore, the package contains modules molecular vibrational modes are contained in Vibrations.m.
for the handling with quaternions, the calculation of Gaunt For various applications it is necessary to incorporate data, for
coefficients, Dirac matrices or SU(2)-rotation matrices, to name example, tight-binding parameters, crystal field parameters and
but a few. The package Basic.m concentrates on general abstract crystal structures. Therefore, GTPack contains several modules
group theory and, for example, provides modules for the for the creation and handling of databases (cf. Figure 1). Here,

FIGURE 1 | Subpackage structure of GTPack and interaction with external data.

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Geilhufe and Hergert GTPack: A Mathematica Group Theory Package

FIGURE 2 | Rotation axes for symmetry elements in Schönflies notation (according to Cornwell [40]).

special file endings are used, such as ∗.parm and ∗.struc. represented by SU(2) matrices and elements of groups containing
Databases can be easily created, extended and modified by the inversion are represented by matrices of the direct product
the user. Furthermore, GTPack includes commands for the group SU(2) ⊗ S with S = {1, −1}. Additionally, users can
interaction with external data formats and ab initio software. This also define a group by providing a multiplication table. In
concerns the import and export of structural data files ∗.cif [35] this case GTPack automatically installs the provided elements
and ∗.xsf [36] and the output of the programs MIT Photonic within the multiplication table as new symmetry elements using
Bands - MPB [37]1 . For the future it is intended to implement permutation matrices as faithful representations.
similar modules for VASP [38] and abinit [39]. Character tables are frequently needed and can be calculated
using GTCharacterTable. The module uses the Burnside
IMPLEMENTATION algorithm [42], which is a reasonable choice for relatively
small groups, such as point groups. Representation matrices
To distinguish new commands provided by GTPack from can be generated using GTGetIrep, where the algorithm of
the standard Mathematica language and to prevent conflicts Flodmark and Blokker is implemented [43]. Clebsch-Gordan
with new versions of Mathematica, all GTPack commands coefficients, which are necessary to generate the basis of
are starting with the characters GT (e.g., GTInstallGroup, a direct product representation, can be calculated using
GTCharacterTable, ...). Options are denoted with a suffix GO (e.g., GTClebschGordanCoefficients. Here, the algorithm of van Den
GOVerbose, GOIrepNotation, ...). One of the main features of Broek and Cornwell is implemented [44]. To calculate band
GTPack is the symbolic representation of symmetry elements. structures of solids, GTPack supports a plane-wave basis [45, 46]
Symmetry elements for various standard axes (see Figure 2) and a tight-binding method in the two- and three-center form
are predefined and the respective symbols, such as C3z for a [47, 48]. The Master equation for photonic crystals is constructed
3-fold rotation about the z-axis are protected. As a standard by GTPhMaster as described in Sakoda [24].
form they are displayed with subscripts, i.e., C3z . Internally
all symmetry elements are represented using matrices. The INSTALLATION OF GTPACK
conversion between symbols and matrices can be done using
GTGetMatrix and GTGetSymbol, respectively. Every module is GTPack is installed similarly to all other Mathematica packages.
implemented such that it is capable to handle lists of matrices in After downloading and decompressing GTPack, the content
arbitrary representations. Depending on the application, GTPack of the package has to be copied to the application folder of
uses a certain standard representation to provide a faithful Mathematica within the respective base directory. Here, the user
matrix representation of point groups. Elements of ordinary can choose between making the package available for all users of
point groups are represented by 3D rotation matrices of the the computer or only for her- or himself. If the package should be
group O(3). In the special case of planar groups, the standard available for all users of the computer, the corresponding folder
representation can be chosen to be O(2). Symmetry elements to copy to can be found by opening a Mathematica notebook
within double groups are represented according to Damhus and typing $BaseDirectory. If the package should be available
[41], where elements of groups not containing the inversion are exclusively for the current user of the computer the respective
base directory can be found by typing $UserBaseDirectory.
1 Available online at: http://ab-initio.mit.edu/mpb According to the path of the base or user base directory (called

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Geilhufe and Hergert GTPack: A Mathematica Group Theory Package

FIGURE 3 | Installation of groups and double groups and calculation of the character tables using the commands GTInstallGroup and GTCharacterTable.

$dir in the following), the folder containing GTPack needs EXAMPLES

to be copied to the directory $dir\Applications. Afterwards,
the package and the documentation are available. The package Installation of Groups and Character Table
itself can be loaded within a Mathematica notebook by typing In the first example, the installation of point groups and the
Needs[”GroupTheory‘”]. calculation of character tables is shown. Within the example,

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Geilhufe and Hergert GTPack: A Mathematica Group Theory Package

FIGURE 4 | Crystal field expansion and level splitting for a localized d-electron in an octahedral, a cubic and a tetrahedral crystal field.

the point group T is considered. Using GTPack, the point axes are shown in Figure 2. Additional rotation axes can be
group is installed with the command GTInstallGroup as shown installed using GTInstallAxis. Each symbol can be transformed
in Figure 3. The output is a list of symmetry elements, where into a rotation matrix using GTGetMatrix. A character table for a
each element is given in symbolic form. In total T contains 12 point group is installed using GTCharacterTable.
elements, where the symmetry elements are denoted using the The command applies the Burnside algorithm for the
Schönflies notation [32], where Cna denotes a rotation about the calculation of the character table [42]. Within the command
angle 2π/n about the rotation axis aE. The implemented standard several options can be specified, such as an input validation

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Geilhufe and Hergert GTPack: A Mathematica Group Theory Package

(GOFast), a control of the printed output (GOVerbose), or surrounding. The crystallographic surrounding or crystal field is
the choice of notation for the irreducible representations described in terms of a small perturbation Vcr (Er) leading to the
(GOIrepNotation). For example, possible options for the names total Hamiltonian
of irreducible representations are: the Mulliken notation [49, " #
50], which is widely used in chemistry and spectroscopy; the h̄2 2
notation according to Bouckaert et al. [3], which is usually used − ∇ + V(Er) + Vcr (Er) ψ(Er) = Eψ(Er). (2)
2m
in connection to band structure calculations; and a simple index
notation, which is denoted by Bethe notation. To determine
The crystal field itself can be expanded in terms of spherical
additional degeneracies of energy levels due to time-reversal l [32],
harmonics Ym
symmetry, the reality of irreducible representations plays a
central role [40]. Given a point group G , a representation Ŵ of G
l
is called: potentially real, if Ŵ is equivalent to a real representation X X
and Ŵ ∼ Ŵ ∗ ; pseudo-real, if Ŵ is not equivalent to a real Vcr (Er) = rl Al,m Ym
l
(θ , φ), (3)
representation, but Ŵ ∼ Ŵ ∗ ; and essentially complex, if Ŵ ≁ Ŵ ∗ . l m=−l

This property can be determined by means of the equation of

Frobenius and Schur [40], given by or more generally in terms of crystal field operators Ôlm ,

1X  1 if Ŵ is potentially real l
χ(T 2 ) = 0 if Ŵ is essentially complex .
X X
(1) V̂cr = Bl,m Ôlm . (4)
g 
−1 if Ŵ is pseudo-real
T∈G l m=−l

Equation (1) can be evaluated using GTReality, or during the GTPack contains
D various
E modules to calculate matrix
calculation of the character table by specifying the option elements jm1 |Ôlm |jm2 for operator equivalents, such as
GOReality. In the second part of the example in Figure 3
spherical harmonics, Buckmaster-Smith-Thornley operators
the character table is calculated for the double group of
[34], and Stevens operators [33]. The respective GTPack
T. The double group is installed by specifying the option
commands are GTGauntCoefficients, GTBSTOperator, and
GORepresentation within the command GTInstallGroup and
GTStevensOperator.
choosing SU(2) as standard representation. The additional
Depending on the underlying symmetry of the system some of
symbols of the double group elements are denoted with an
the expansion coefficients Al,m or Bl,m are zero. Given a symmetry
overline. Instead of four, the double group of T has seven
group G , the Hamiltonian of the system and with that the crystal
classes and irreducible representations. The additional classes are
field expansion as to be invariant under the application of the
classified by the theorem of Opechowski [51, 52]. The respective
projection operator of the identity representation,
extra representations of the double group can be determined
using GTExtraRepresentations.
P̂ 1 Vcr (r, θ , φ) = Vcr (r, θ , φ). (5)
Crystal-Field Splitting
Crystal field theory represents a semi-empirical approach to However, for any proper coordinate transformation P̂(T)
describe localized states in an atomic or crystallographic corresponding to an element T ∈ G the spherical harmonics (and

FIGURE 5 | The level splitting for a localized d-electron into Eg (E) and T2g (T2 ) levels in an octahedral, a cubic and a tetrahedral crystal field.

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Geilhufe and Hergert GTPack: A Mathematica Group Theory Package

FIGURE 6 | Structural information and construction of the tight-binding Hamiltonian for graphene.

similarly crystal field operators Ôlm ) transform as of (−1)l has to be taken into account. Evaluating Equation (5) by
using the expansion (3) and transformation behavior (6) leads to
l the under determined equation system
X ′
P̂(T)Ylm = Dlm′ m (T)Ylm , (6)
m′ =−l

l
where Dlm′ m denotes the Wigner-D function. For improper 1X X l ′
Am
l = Dmm′ (T)Am
l . (7)
coordinate transformations (inversion, reflections, etc.) a factor g ′
T∈G m =−l

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Geilhufe and Hergert GTPack: A Mathematica Group Theory Package

FIGURE 7 | Band structure calculation for graphene.

From Equation (7) it can be concluded which coefficients depend and

on each other and which coefficients vanish. The final symmetry Z
′
lm1 |l′ m|lm2 = l∗ l l


adapted crystal field expansion can be calculated using GTPack dYm 1
()Ym ()Ym 2
(). (10)
by means of GTCrystalField. Figure 4 illustrates an example for
the level splitting for a single d-electron in an octahedral, a cubic The latter integral is called Gaunt coefficient and can be
and a tetrahedral crystal field. The underlying point groups are calculated Dby Emeans of GTPack using GTGauntCoefficient. The
Oh for the cubic and the octahedral case as well as Td for the ′
values for rl are materials specific and can be calculated, e.g.,
tetrahedral case. However, it turns out that both groups lead
in the framework of the density functional theory [53]. GTPack
to the same crystal field expansion. First, the point group Oh
provides commands to store and load explicit values from a
is installed using GTInstallGroup. Afterwards the crystal field
database. However, in this example we introduce the generic
expansion is calculated using GTCrystalField up to a cutoff value
parameters
of 2l. As we discuss d-electrons, the expansion is truncated after
l = 4. Next, we define the surrounding field in terms of the 3q r2


nearest neighbors and create lists containing their positions and ǫ[oct] = , (11)
2π
ionic charges. The splitting is calculated from the eigenvalues
of the matrix elements over radial wave functions ψm l (E
r) = and
l l
R (r)Ym (θ , φ), as
q r4


Dq[oct] = . (12)
l′ D E
2l X 24π
′
rl Al′ ,m lm1 |l′ m|lm2 ,
X

Vcr = (8)
As can be verified from the Mathematica example in Figure 4,
l′ =0 m=−l′
in all three cases a two-fold and a three-fold degenerate level
where can be found. In the cubic and octahedral case the two-fold
D E Z degenerate state corresponds to the irreducible representation Eg
rl = drr2 rl Rl (r)2 , (9) and the three-fold degenerate level corresponds to the irreducible

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Geilhufe and Hergert GTPack: A Mathematica Group Theory Package

FIGURE 8 | Photonic band structure for a two-dimensional square lattice of alumina rods in air calculated using MPB and analyzed with GTPack.

representation T2g . For the tetrahedron the inversion symmetry the cif-format using GTImportCIF. The structural information
is broken and the states are denoted by E and T2 , respectively. can be plotted using the command GTPlotStructure2D. For
The final result is plotted in Figure 5. the construction of the tight-binding model it is necessary to
construct a real space cluster. This cluster is reordered into
Tight-Binding Bandstructure of Graphene different shells corresponding to nearest neighbor, next nearest
Due to the occurrence of Dirac nodes within the band structure neighbor, next next nearest neighbor interactions, etc.. The
and the resulting properties, graphene counts as one of the respective commands to do so are GTCluster and GTShells. From
most studied materials to date [54, 55]. Within the following the information of the shells, the tight-binding Hamiltonian
example the calculation of the band structure using the tight- is constructed for s- and p-electrons. The zero and non-zero
binding approximation will be illustrated in the framework entries within the tight-binding Hamiltonian are illustrated using
of GTPack. In Figure 6 the structure and the construction of GTHamiltonianPlot. As can be seen within the plot, the pz -
the tight-binding Hamiltonian is shown. At first, the structure orbitals do not hybridize with all the other orbitals. Hence, those
is given as a list in the standard GTPack format. The list can be considered to form a smaller tight-binding Hamiltonian of
contains the name of the structure and a prototype, four different dimension 2 × 2. Setting up and solving the reduced 2 × 2 tight-
names for the space group (Pearson symbol, Strukturbericht binding Hamiltonian is shown in Figure 7. The high-symmetry
designation, international notation, and space group number), path within the Brillouin zone (K ′ , Ŵ, M, K) is generated using
the lattice, and the sites containing the atom name and the the command GTBZPath. The points K and K ′ denote the corners
atom position. Note that the first five information are optional of the hexagonal Brillouin zone, M points to the middle of an
and not important for the generation of the tight-binding edge and Ŵ is the Brillouin zone center. The band structure itself
model. GTPack provides modules to import structures, e.g., in is calculated and plotted using GTBandStructure.

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Geilhufe and Hergert GTPack: A Mathematica Group Theory Package

FIGURE 9 | Application of the character projection operator to the field corresponding to the degeneracy between the second and third band of the transversal
magnetic mode at M.

ANALYZING PHOTONIC BAND ω2

 
∂ 1 ∂ ∂ 1 ∂
− + Hz (Erk ) = 2 Hz (Erk ) . (14)
STRUCTURES ∂x ε(Erk ) ∂x ∂y ε(Erk ) ∂y c

Photonic crystals represent the optical analogs of ordinary Here, the vector Erk denotes a vector in the xy plane. For
crystals, where light is traveling through a periodic dielectric. the solution of the masters equation, a plane-wave approach
Potential optical band gaps, i.e., forbidden frequencies where can be applied which transforms the Masters equations into
photons are not allowed to travel through the medium have an eigenvalue problem. Such an approach is implemented in
motivated research for various applications replacing ordinary GTPack, but also within the code MPB1 . GTPack can be applied
electronics and information technology [56]. Recently, photonic to analyze photonic band structure calculations performed with
crystals have been discussed with respect to nodal points [57] and MPB, as will be shown in the following. We consider a two-
topological states in periodic and quasi periodic arrangements dimensional photonic crystal with a square lattice made of
[58–60]. A group theory classification of the allowed modes circular alumina rods (ε = 8.9) in air. The radius of the rods
yields additional information, e.g., with respect to uncoupled is given by R = 0.2a (a-lattice constant). This corresponds to
bands [27]. For two-dimensional photonic crystals, the vectorial a filling factor of γ = 0.126. The photonic band structure was
Maxwell’s equations can be transformed into two sets of calculated using MPB incorporating a tolerance of 10−7 . The
independent equations for two modes [24], which are referred calculated band structure can be loaded, plotted and analyzed
to as transversal magnetic (TM) and transversal electric (TE) automatically using the command GTPhSymmetryBands as
modes. The resulting master equations are given by shown in Figure 8 for the transversal magnetic mode. The
underlying point group is C4v , which has four one-dimensional
∂2 ∂2 ω2
 
1 irreducible representation (A1 , A2 , B1 , B2 ) and one two-
− 2
+ 2
Ez (Erk ) = 2 Ez (Erk ) , (13)
ε(Erk ) ∂x ∂y c dimensional irreducible representation (E). As can be seen in

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Geilhufe and Hergert GTPack: A Mathematica Group Theory Package

Figure 8, there is a spectral gap between the first and the the calculated bands if symmorphic space groups are taken into
second band. Degeneracies in the band structure correspond to account. An extension for non-symmorphic groups is under
the dimensions of the corresponding irreducible representation. development.
Therefore, all single bands are associated to the one-dimensional
irreducible representations. However, for example, for the second CONCLUSION
and the third band, a two-fold degeneracy can be found at the
M point which corresponds to the two-dimensional irreducible We presented the Mathematica group theory package GTPack
representation E. To revise this point more clearly, the specific together with four basic examples. The package contains about
fields corresponding to the modes can be imported into the 200 additional commands dealing with basic group theory
Mathematica notebook using GTPhMPBFields. Afterwards, the and representation theory and providing tools for applications
field is analyzed by applying the character projection operator for in solid state physics and photonics. The package itself is
each irreducible representation. As expected, only the application structured into several subpackages. In connection to external
of the operator corresponding to E shows non-zero results, as can databases it is possible to load, change and save data, like
be seen in Figure 9. structural information or parameters for electronic and photonic
band structure calculations. The package works externally with
ADVANTAGES AND LIMITATIONS a symbolic representation of symmetry elements. Internally,
matrices are used. GTPack can be obtained online via the web
As an additional package to the standard Mathematica page http://GTPack.org.
framework, GTPack is embedded into the Mathematica
framework. The new modules provided within GTPack are
designed for application in solid state physics and photonics and
AUTHOR CONTRIBUTIONS
use notations which are common in these research communities. All authors listed have made a substantial, direct and intellectual
Having a programming framework at hand comes with the contribution to the work, and approved it for publication.
advantage of easy automation which is in contrast to recently
published group theory tables. Most of the provided modules
are kept general and can be applied in connection to any set ACKNOWLEDGMENTS
of matrices forming a group. This allows for applications way
beyond the provided point and space group setup. As usual, the The authors acknowledge the support of Sebastian Schenk,
package is constructed in a modular form and can be extended especially with respect to his help in building up a documentation
easily. within the Mathematica framework. Furthermore, we are grateful
GTPack is under ongoing development and therefore comes for discussions and contributions from Markus Däne, Christian
with limitations in the first version. Among others, these Matyssek, Stefan Thomas, Martin Hoffmann, and Arthur
comprise of the calculation of character tables for space groups Ernst. This publication was funded by the German Research
and groups containing anti-unitary symmetry elements. The Foundation within the Collaborative Research Centre 762
implemented modules for the calculation of photonic band (projects A4 and B1). Additionally, RG acknowledges funding
structures currently do not reach the same performance as from the European Research Council under the European
specialized numeric implementations such as MPB. Thus, Union’s Seventh Framework Program (FP/2207-2013)/ERC
export and import modules connect MPB with GTPack. Grant Agreement No. DM-321031.
Additionally, modules to export analytically generated tight-
binding Hamiltonians to Fortran help to generate more efficient SUPPLEMENTARY MATERIAL
numeric codes. An extension to a parallel implementation
for the usage of the cluster version of Mathematica is The Supplementary Material for this article can be found
currently not planned. Concerning the symmetry analysis, online at: https://www.frontiersin.org/articles/10.3389/fphy.
irreducible representations can currently only be associated to 2018.00086/full#supplementary-material

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Frontiers in Physics | www.frontiersin.org 12 August 2018 | Volume 6 | Article 86