Computer Physics Communications

Docherty, R., Roberts, K.J. and Dowty, E., 1988. MORANG - a computer programme designed to aid in the deteiTnination of crystal morphology. Computer Physics Communications, 51, 423-430. 

All the early work was concerned with atoms, with Sir William Hartree regarded as the father of the technique. His son, Douglas R. Hartree, published the definitive book, The Calculation of Atomic Structures, in 1957, and in this he derived the atomic HF equations and described numerical algorithms for their solution. Charlotte Froese Fischer was a research student working under the guidance of D. R. Hartree, and she published her own definitive book. The Hartree—Fock Method for Atoms A Numerical Approach in 1977. The Appendix lists a number of freely available atomie structure programs. Most of these can be obtained from the Computer Physics Communications Program Library. 

K.C. Kulander, Time-Dependent Methods for Quantum Dynamics (A Thematic Issue of Computer Physics Communications Comp. Phys. Commun. 63, 1(1991). 

Dyall. K.G., Grant, I.P., Johnson, C.T., Parpia, F.A. and Plummer, E.P. (1989) GRASP A general-purpose relativistic atomic structure program. Computer Physics Communications, 55, 425 56. 

Parpia, F.A., Froese-Fischer, C. and Grant, l.P. (1996) GRASP92 A package for large-scale relativistic atomic structure calculations. Computer Physics Communications, 94, 249—271. 

One-dimensional turbulence A new approach to high-fidelity subgrid closure of turbulent flow simulations. Computer Physics Communications 148, 1-16. 

Dateo, C.E., Engel, V., Almeida, R., and Metiu, H. (1991). Numerical solutions of the time-dependent Schrodinger equation in spherical coordinates by Fourier transform methods, Computer Physics Communications 63, 435-445. 

Dickinson, A.S. (1979). Non-reactive heavy particle collision calculations, Computer Physics Communications 17, 51-80. 

Engel, V. (1991b). Excitation of molecules with ultrashort laser pulses exact time-dependent quantum calculations, Computer Physics Communications 63, 228-242. 

Limbach HJ, Holm C (2002) Computer Physics Communications 147 321 Limbach HJ, Holm C, Kremer K (2002) Europhys Lett 60 566 Holm C, Limbach HJ, Kremer K J Phys Condens Matter 15 205... 

P. Blaha, K. Schwarz, and P. Sorantin, Computer Physics Communications 59, 399 (1990). See also wien2k package. 

James, F., and Roos, M. "MINUIT - A System for Function Minimization and Analysis of the Parameter, Errors and Correlations" Computer Physics Communications, 10, 1975, p 343-367. 

Computer Physics Communications Program Library Queens University of Belfast Belfast, Northern Ireland, U.K. 

Another attempt to formalize the distribution of software for atomic and molecular physics is the journal Computer Physics Communications K. V. Roberts, Comput. Phys. Commun., 1969, 1, 1 which published both scientific papers and computer programs. In spite of the continued success of this journal, it has nevertheless has to be observed that few complete quantum chemical packages have been published via this mechanism, although there are exceptions. For example, the HONDO code, The general atomic and molecular electronic structure system HONDO version 7.0 was published in Computer Physics Communications in 1989. ... 

The first published quantum chemical code for carrying out molecular many-body perturbation theory calculations was due to D. M. Silverand the present author.The package, which was originally published in Computer Physics Communications in 1978, was written in fortran code for an ibm 360/91 computer. The Computer Physics Communication library numbersU are ... 

T. E. Simos and Jesus Vigo-Aguiar, An exponentially-fitted high order method for longterm integration of periodic initial-value problems. Computer Physics Communications, 2001, 140, 358-365. 

T. E. Simos, High-order closed Newton-Cotes trigonometrically-fitted formulae for longtime integration. Computer Physics Communications, in press. 

A. D. Raptis, Exponentially-fitted solutions of the eigenvalue Shrodinger equation with automatic error control, Computer Physics Communications, 1983, 427-431. 

V. Ledoux, M. Rizea, L. Ixaru, G. Vanden Berghe and M. Van Daele, Solution of the Schrodinger equation by a high order perturbation method based on a linear reference potential, Computer Physics Communications, 2006, 175, 424 39. 

Zhongcheng Wang, Trigonometrically-fitted method for a periodic initial value problem with two frequencies. Computer Physics Communications, 2006, 175, 241-249. 

J. Vigo-Aguiar, J. Martin-Vaquero and H. Ramos, Exponential fitting BDF-Runge-Kutta algorithms. Computer Physics Communications, 2008, 178, 15-34. 

J. M. Franco, Exponentially fitted symplectic integrators of RKN type for solving oscillatory problems. Computer Physics Communications, 2007, 177, 479-492. 

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