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Use of computers in treating nonnumerical mathematics and group theoretical problems in physics
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Issue 15  (July 1970) table of contents
Pages: 28 - 63  
Year of Publication: 1970
ISSN:0163-5824
Authors
Stig Flodmark  University of Stockholm, Stockholm, Sweden
Esko Blokker  University of Stockholm, Stockholm, Sweden
Publisher
ACM  New York, NY, USA
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ABSTRACT

We give a short discussion of the use of group theory in physics, with references in order to introduce mathematicians to this subject; further, a simplified explanation of symmetry adaptation of wave functions. The main part of the paper forms a survey of algebraic and group theoretical programs used by or useful to physicists.


REFERENCES

Note: OCR errors may be found in this Reference List extracted from the full text article. ACM has opted to expose the complete List rather than only correct and linked references.

 
1
ALT S. L. Altmann, Lattice Harmonics of the body-centered cubic and face-centered cubic Lattices. Program available from the author, Dept. of Metallurgy, University of Oxford, Oxford, England.
 
2
ASC1 E. Ascher and A. Janner, Algebraic Aspects of Crystallography, I Space Groups as Extensions. Helv. Phys. Acta <u>38</u>, 551 (1965).
 
3
ASC2 E. Ascher and A. Janner, Algebraic Aspects of Crystallography, II Nonprimitive Translations in Space Groups. Commun. math. Phys. <u>11</u>, 138(1968).
 
4
AVO A. van der Avoird and J. P. Eckman, Algebraic Energy Expressions. Program for writing a FORTRAN program for the energy expressions arising in the first and second orders of perturbation treatment of a four-center and four-electron problem with Gaussian wave functions including spin. Theory in A. van der Avoird, Perturbation Theory for intermolecular Forces, Bronder - Offset, Rotterdam 1968. Program available from the authors A. van der Avoird, Katholieke Universiteit, Nijmegen, Holland; J. P. Eckman, Institute of theoretical physics, University of Geneva, Geneva, Switzerland.
 
5
BEE J. P. Beeler Jr. The Techniques of high-speed Computer Experiments; in E. Meeron ed. Physics of Many-Particle Systems, Methods and Problems, Gordon and Breach, New York 1966.
 
6
BIR R. R. Birrs, Symmetry and Magnetism, North Holland Publ. Co., Amsterdam 1964.
 
7
BIV R. L. Bivins, N. Metropolis, P. R. Stein and M. B. Wells, Characters of the Symmetric Groups of Degree 15 and 16, Math. Tables <u>48</u>, 212(1954).
 
8
BLO1 E. Blokker, The Hydrogen Atom in a Cubic Field of Dipoles, Intern. J. Quant. Chem. <u>3</u>, 663(1969).
 
9
BLO2 E. Blokker, Program for the calculation of coefficients of A and B functions. Language LISP. Hardware IBM 360/65. Available from the author, Institute of theoretical physics, Stockholm, University, Stockholm, Sweden.
 
10
BLO3 E. Blokker and S. Flodmark, The arbitrary finite group and its irreducible representations, paper presented at the International Symposium on Atomic, Molecular and Solid-State Theory and Quantum Biology, held at Sanibel Island, in January 1970; to be published in Intern. J. Quant. Chem.
 
11
BOE H. Boerner, Representations of Groups, with special Consideration for the Needs of modern Physics. North Holland Publ. Co. Amsterdam 1963. Translation of: Darstellungen von Gruppen, Springer, Berlin 1955.
 
12
BOU T. D. Bouman, Automation of molecular Point Group Theory. FORTRAN IV program, for the computation of symmetry-adapted spherical harmonics for an arbitrary finite point group, symmetry adaptation of an arbitrary closed set of functions and computation of finite point group vector-coupling coefficients. Hardware: IBM 360 (512K). Input:Cartesian coordinates and chemical symbols of atoms, atomic basis functions parameters. Theory: T. D. Bouman, A. L. H. Chung and G. L. Goodman in "Sigma Molecular Orbital Theory" edited by O. Sinanoglu and K. Wiberg. Benjamin, New York, (in press). Program available from the author: T. D. Bouman, Chemistry Division, Argonne National Laboratory, Argonne, Illinois, USA (to be submitted to QCPE).
 
13
BRA1 C. J. Bradley and D. E. Wallis, Program for Characters of irreducible Representations. Group order less than 96, hardware KDF 9, Language ALGOL and partly machine language. Available from the authors, Mathematical Institute, Oxford, England.
 
14
BRA2 C. J. Bradley and D. E. Wallis, Program for the Calculation of Irreducible Matrix Representatives of finite solvable Groups. Hardware KDF 9. Language ALGOL and machine language. Theory in G. W. Mackey, Am. J. Math. <u>73</u>, 576(1951).
 
15
BRO T. A. Brody, Symbol Manipulation Techniques for Physics, paper in {MOS1}.
 
16
BROT C. Brott, Ein Programm zur Bestimmung irreduzibler Charaktere und Darstellungen endlicher Gruppen; Diplomarbeit, Neue Universität, Kiel 1966. Hardware X 1, Kiel. Language ALGOL.
 
17
BÜL1 R. Bülow, Eine Ableitung der Kristallklassen im R4 mit Hilfe gruppentheoretischer Programme, Diplomarbeit, Neue Universität, Kiel, 1967.
 
18
BÜL2 R. Bülow and J. Neubüser, On some Applications of Group theoretical Programs to the derivation of the Crystal Classes of R4. In {LEE}, p. 131.
 
19
BYE W. Pyers Brown, On the Factorization of Secular Equations by Group Theory. Paper in, p. 123.
20
 
21
COL A. J. Coleman, The symmetric Group made easy, paper in Advances of Quantum Chemistry IV, edited by P. O. Löwdin, Academic Press, New York 1968.
 
22
COM1 S. Comét, On the Machine Calculation of Characters of the symmetric Group, Comptes Rendus, 12th Congress Math. Scand. Lund 1953.
 
23
COM2 S. Comét, Über die Anwendung von Binarmodellen in der Theorie der Charaktere der symmetrischen Gruppen. Numer. Math. 1, 90 (1959).
 
24
COM3 S. Comét, Improved Methods to calculate the Characters of the symmetric Group. Math. Comput. <u>14</u>, 104(1960).
 
25
CON J. B. Conklin, Lattice Vectors for arbitrary three-dimensional Lattice, and symmetrized plane Waves. FORTRAN IV program. Purpose: The first part of the program is simply for vector generation and ordering; it generates once and only once each vector K of an arbitrary lattice, up to a specified cutoff magnitude. The vectors are ordered by magnitude and by point group symmetry operations. The program also calculates and orders "composite" vectors k=k0 +K, where k0 is arbitrary. The second part of the program determines which vectors give linearly independent, non-vanishing symmetrized plane waves for the representations of the point group of the lattice and its point groups. Implementation of this part is presently completed only for lattices of basically cubic symmetry, but the program is designed to allow for generalization to arbitrary lattices. Hardware IBM 360/50. Input: Three primitive vectors for the lattice, cutoff information, rotation matrices for the point group operations, symmetry information. Available from the author, Quantum Theory Project and Dept. of Physics, University of Florida, Gainesville, Florida, USA (to be submitted to QCPE).
 
26
COR J. F. Cornwell, Group Theory and electronic Energy Bands in Solids, North Holland Publ. Co, Amsterdam 1969.
 
27
DIX J. D. Dixon, High Speed Computation of Group Characters, Numer. Math. <u>10</u>, 446(1967). FORTRAN program. Hardware IBM 360/50. Available from J. Cannon, Bell Telephone Laboratories, Mountain Avenue, Murray Hill, N. J. USA.
 
28
DON E. Donato and R. Ruggeri, Energy Band Calculation Program, Internal Report no. 3, Oct. 1969, Institute of Physics, University of Messina, Messina, Italy. The program constructs symmetry - adapted plane waves with respect to the irreducible representations of the space groups of a crystal lattice. The aim of the program is to perform a calculation of the energy band structure for a given compound using plane wave expansion for the crystal eigenfunctions. Matrix elements to diagonalize the Hamiltonian in the basis of such functions can also be evaluated, both in a numerical and a nonnumerical way. FORTRAN IV program for IBM 1130 and IBM 360/65. Available from the author.
 
29
DUL V. A. Dulock, The Dirac Groups, Program note 8, Quantum Theory Project, University of Florida, Gainesville, Florida, USA.
 
30
FAD D. K. Faddeyev, Tables of the principal unitary Representations of Fedorov Groups, Pergamon, Oxford 1964.
 
31
FAS G. Fast and T. Janssen, Non-equivalent generalized magnetic Space-Time-Groups in four Dimensions. Technical Report 6-68, Instituut voor Theoretische Fysika, Katholieke Universiteit, Nijmegen, Holland.
 
32
FLO1 S. Flodmark, Group Theory in Solid StatePhysics, paper in {LOE}.
 
33
FLO2 S. Flodmark, Symmetry Projection Program for the Construction of symmetry adapted Orbitals in a Basis of s,p,d and f Crystal Orbitals. Input: Reducible point group matrices, elements of little groups, wave vectors of "little cosets". Hardware IBM 7090. Language FORTRAN II. Theory in Flodmark, Phys. Rev. <u>132</u>, 1343(1963). Program available from Quantum Chemistry Program Exchange (QCPE), Chemistry Dept., Indiana University, Bloomington, Indiana USA (QCPE no.46, 1964).
 
34
FLO3 S. Flodmark, Standard Program S3, Besk, Stockholm, 1955. Calculation and Tabulation of Coefficients of Products of A and B Functions in two-center Molecular Integrals, Techn. Report no.3 (U.S.Army Contract) 1960. Reports available from the author, Institute of theoretical Physics, Stockholm University, Stockholm, Sweden.
 
35
FLO4S. Flodmark and E. Blokker, Description of a FORTRAN Program for the Calculation of irreducible Representations of finite Groups; and supplement, Program IRREP for the IBM 360. These mimeographed notes are available from the authors. Hardware CDC 3600 and IBM 360/65. Theory in {FLO5 and BLO3} (to be submitted to QCPE).
 
36
FLO5 S. Flodmark and E. Blokker, A FORTRAN Program for the Calculation of irreducible Representations of finite Groups, Intern. J. Quantum Chem. I S, 703(1967).
 
37
GAB1 J. R. Gabriel, The Calculation of cubic Harmonics, J. Comp. Phys. <u>2</u>, 336(1968). Hardware IBM 360/50, language PL/1. The program is being rewritten for IBM 360/75-50 under ASP. Work is still in progress. Tapes of results will become available from the author, Argonne National Lab., Applied Math. Division, Argonne, Illinois, USA.
 
38
GAB2 J. R. Gabriel, On the Reduction of irreducible Representations of the symmetric Group, Proc. Cambr. Phil. Soc. <u>57</u>, part 2, 330(1961).
 
39
GAB3 J. R. Gabriel, New Methods for Reduction of Group Representations using an Extension of Schur's Lemma. J. Math. Phys. <u>5</u>, 494(1964).
 
40
GAB4 J. R. Gabriel, New Methods for Reduction of Group Representations II, J. Math. Phys. <u>9</u>, 973(1968).
 
41
GAB5 J. R. Gabriel, New Methods for Reduction of Group Representations III, J. Math. Phys. <u>10</u>, no. 9, 1789(1969).
 
42
GLA H. M. Gladney, Rotation Group Representations. FORTRAN II Program no. 55 of QCPE. Program and description available from Quantum Chemistry Program Exchange, Chemistry Dept. Indiana University, Bloomington, Indiana 47401 USA. The program uses QCPE program no. 53 for the calculation of the factorial. Compare with {SKI}.
 
43
HAM M. Hamermesh, Group Theory and its Applications to Physical Problems, Addison Wesley, Reading, Mass. 1962.
44
 
45
HEA2 A. C. Hearn, REDUCE Users' Manual, available from the author, see {HEA1}.
 
46
HEL G. Heldmann and P. Schnupp. The Application of a nonnumerical Language (LISP) to Problems involving Permutation Degenaracy, Spezieller Arbeitsbericht Q3 der Gruppe Quantenchemie am Max-Planck-Institut für Physik und Astrophysik, München, Germany.
 
47
HEN N. Henry and K. Lonsdale, International Tables for X-ray Crystallography, Vol. 1, Kynoch Press, Birmingham 1965.
 
48
HUR1 A. C. Hurley, Finite Rotations Groups and Crystal Classes in four Dimensions, I, Proc. Cambr. Phil. Soc. <u>47</u>, 650(1951); II in, p.571.
 
49
HUR2 A. C. Hurley, J. Neubüser and H. Wondratschek, Crystal Classes of four-dimensional Space R4, Acta Cryst. <u>22</u>, 605(1967).
 
50
JAC N. Jacobson, Lie Algebras, Interscience, New York 1966.
 
51
JAN1 A. Janner, On Bravais Classes of Magnetic Lattices, Helv. Phys. Acta <u>39</u>, 665(1966).
 
52
JAN2 T. Janssen, A. Janner, E. Ascher, Crystallographic Groups in Space and Time; I. General Definitions and basic Concepts, Physica <u>41</u>, 541(1969); II. Central Extensions, Physica <u>42</u>, 41(1969).
 
53
JAN3 T. Janssen, Crystallographic Groups in Space and Time; III. Four-dimensional Euclidean Crystal Classes corresponding to generalized magnetic Point Groups, Physica <u>42</u>, 71(1969).
 
54
JAN4 A. Janner and E. Ascher, Bravais Classes of two-dimensional relativistic Lattices, Physica <u>45</u>, 33(1969); Relativistic crystallographic Point Groups in two Dimensions, Physica <u>45</u>, 67(1969). Space-Time Symmetry of linearly polarized electromagnetic plane Waves, Lettere al Nuovo Cimento Ser 1, <u>2</u>, 703(1969). Relativistic Symmetry Groups of uniform electromagnetic Fields, Physics Letters <u>30A</u>, no. 4, 223(1969).
 
55
JAN5 T. Janssen, Generalized Magnetic Groups, Report 2-66, Instituut voor theoretische Fysika, Katholieke Universiteit, Nijmegen, Holland.
 
56
KAM F. Kamber and N. Straumann, Gruppenextensionen in der Quantentheorie, Helv. Phys. Acta <u>37</u>, 563(1964).
 
57
KOS1 G. F. Koster, Space Groups and their Representations, in Solid State Physics Vol. 5, 1957, edited by F. Seitz and D. Turnbull, Academic Press 1957. Also available as a book in the series Solid State Reprints of Academic Press.
 
58
KOS2 G. F. Koster e. a. Properties of the thirty-two Point Groups, MIT Press, Cambridge 1963.
 
59
KOV1 O. V. Kovalev, Irreducible Representations of the Space Groups, Gordon and Breach, New York 1965.
 
60
KOV2 O. V. Kovalev and A. G. Gorbanyuk, Irreducible Representations of magnetic Groups of quantum-mechanical Operators, J. Phys. Chem. Solids <u>31</u>, 149(1970).
 
61
LAN A. Landé, Quantum Fact and Fiction III, Am. J. Phys. <u>37</u>, 541(1969).
 
62
LEE J. Leech, editor, Computational Problems in Abstract Algebra, Pergamon, Oxford 1970.
 
63
LIP H. J. Lipkin, Lie Groups for Pedestrians, North Holland Publ. Co., Amsterdam 1965.
 
64
LOE E. M. Loebl editor, Group Theory and its Applications, Academic Press, New York 1968.
 
65
LOM J. S. Lomont, Applications of finite Groups, Academic Press, New York 1959.
 
66
LUE A. W. Luehrman, Crystal Symmetries of plane-wave-like Functions; I. The Symmorphic Space Groups, Adv. Phys. <u>17</u>, no. 65, 1(1968).
 
67
LÖW1 P. O. Löwdin, Group Algebra, Convolution Algebra and its Applications to Quantum Mechanics, Rev. Mod. Phys. <u>39</u>, 259(1967).
 
68
LÖW2 P. O. Löwdin editor, Quantum Theory of Atoms, Molecules and the Solid State, Academic Press, New York 1966.
 
69
MACF A. J. Mac farlane, The Group SU3 and elementary Particles, paper in {MOS1}.
 
70
MACK G. W. Mackey, Induced Representations of Groups and Quantum Mechanics, Benjamin, New York 1968.
 
71
MCI H. V. McIntosh, Computation of irreducible Group Characters of semidirect Product Groups, MIT 1967 (unpublished). Theory: H. V. McIntosh, J. Mol. Spectry. <u>5</u>, 269(1960). Hardware IBM 7090. Language CONVERT (LISP processor needed). Available from the author, Escuela Superior de Fisica y Hatematicas, Instituto Politecnico Nacional, Mexico 14, D. F.
 
72
MCK1 J. K. S. McKay, Algorithm 307, Comm. ACM. <u>10</u>, 450(1967).
73
 
74
MCK3 J. K. S. McKay, The Construction of the Character Table of a finite Group from Generators and Relations, paper in {LEE} p. 89.
 
75
MCK4 J. K. S. McKay, A Method for computing the Character Table of a finite Group, paper in Churchhouse and Herz editors, Computers in Mathematical Research, North Holland Publ. Co, Amsterdam 1968.
 
76
MES A. Messiah, Quantum Mechanics, Vol. 1, 2. North Holland Publ. Co., Amsterdam 1962.
 
77
MIC L. Michel, Applications of Group Theory to Quantum Physics, Algebraic Aspects. Lectures given at the 1969 Battelle Summer Rencontres in Mathematics and Physics, Seattle, Wash. Probably to be published. At present available from the author, Institut des Hautes Etudes Scientifiques, 91-BUR-SUR-YVETTE, France.
 
78
MIL S. C. Miller and W. F. Love, Tables of irreducible Representations of Space Groups and Corepresentations of magnetic Space Groups. Pruett Press, Boulder, Colorado 1967.
 
79
MOS1 M. Moshinsky, T. A. Brody and G. Jacob editors, Many Body Problems and other selected Topics in theoretical Physics, Gordon and Breach, New York 1966.
 
80
MOS2 M. Moshinsky, Group Theory and the Many Body Problem, paper in {MOS1} and book with the same title, Gordon and Breach, New York 1968.
 
81
MOS3 M. Moshinsky and E. Chacon, Racah Coefficients and States with permutational Symmetry, paper in "Spectroscopic and Group theoretical Methods in Physics", Racah memorial volume, North Holland Publ. Co., Amsterdam 1968.
 
82
MOS4 M. Moshinsky and V. Syamala Devi, General Approach to fractional Coefficients, J. Math. Phys. <u>10</u>, 455(1969).
 
83
NAI M. A. Naimark, Linear Representations of the Lorentz Group, Pergamon, Oxford 1964.
 
84
NEU J. Neubüser, Investigations of Groups on Computers, paper in {LEE}, p1.
 
85
PON L. S. Pontryagin, Topological Groups, Gordon and Breach, New York 1966.
 
86
RAG I. V. V. Raghavacharyulu, Representations of Space Groups, Can. J. Phys. <u>39</u>, 830(1961).
87
 
88
SCH1 P. Schnupp, PERTRAN, eine experimentelle Erweiterung von FORTRAN, zur Verarbeitung von Algebra-elementen über der symmetrischen Gruppe. Spezieller Arbeitsbericht Q4 der Gruppe Quantenchemie am Max-Planck-Institut für Physik und Astrophysik, München, Germany.
 
89
SCH2 P. Schnupp, Generating all different Atomic Associations of a Molecule. Spezieller Arbeitsbericht Q7 der Gruppe Quantenchemie am Max-Planck-Institut für Physik und Astrophysik, München. Hardware: IBM 7090, language LISP 1.5 and FORMAC. Theory in P. Schnupp, Intern. J. Quantum Chem. <u>2</u>, 599(1968); <u>2</u>, 349(1968).
 
90
SEG R. Segovia and H. V. McIntosh, Computer Analysis of finite Groups (1966), paper available from the authors, Instituto Politecnico Nacional, Escuela Superior de Fisica y Matematicas, Mexico 14, D. F. It describes the use of the computer language CONVERT, related to LISP, in the determination of the properties of a finite group. Hardware IBM 7090 with a LISP processor.
 
91
SHU A. V. Shubnikov, N. V. Belov e. a. Colored Symmetry, Pergamon, Oxford 1964.
 
92
SKI J. Skirrow, Rotation Group Representations, QCPE program no. 122, using the factorial program QCPE 121. FORTRAN IV version of Gladney's program. Available from QCPE (see {GLA}).
 
93
TAL J. D. Talman, Special Functions, a Group theoretic Approach, Benjamin, New York 1968.
 
94
THO1 B. S. Thomas, Tables of some Dirac Groups, Program note 12, Quantum Theory Project, University of Florida, Gainesville, Florida. Language LISP, hardware IBM 7090.
 
95
THO2 B. S. Thomas, A LISP Function for computing induced Representations. Program note 10 (1963). Address, see {HO1}.
 
96
TIN M. Tinkham, Group Theory and Quantum Mechanics, McGraw Hill, New York 1964.
 
97
WEY H. Weyl, The Theory of Groups and Quantum Mechanics, Dover Publ. 1950. Gruppentheorie und Quantenmechanik, Leipzig 1928.
 
98
WIG E. P. Wigner, Group Theory and its Applications to Quantum Mechanics of atomic Spectra, Academic Press, New York 1959. Gruppentheorie und ihre Anwendung auf die Quantenmechanik der Atomspektren, Braunschweig 1931.
 
99
WOL K. B. Wolf, A Set of FORTRAN Subroutines for handling bases of Group Representations, J. Comp. Phys. <u>2</u>, 334(1968). The subroutines and a program description can be obtained from the author, Physics Dept. Tel Aviv University, Israel.
 
100
ZAK J. Zak editor, The irreducible Representations of Space Groups, Benjamin, New York 1969.
Collaborative Colleagues:
Stig Flodmark: colleagues
Esko Blokker: colleagues