Functional programming

Anton, J., Ericke, B. and Engel, E. (2004) Noncollinear and collinear relativistic density-functional program for electric and magnetic properties of molecules. Physical Review A, 69, 012505-1-012505-10. 

The primitive functions These comprise the various mathematical and logical operations that the program may need. They will usually include mathematical functions such as + -, /, and, logical functions, programming constructs, such as loops, and possibly other mathematical functions, such as trigonometric, exponential, and power functions. 

The second example concerns the lithium ion, either considered in a cluster of water molecules or in aqueous solution. The idealized solution at infinite dilution of a lithium ion (without counter-ion) predicts six molecules of water in the first solvation shell if one uses pair-wise 2-body interactions, but the same type of computation predicts four molecules of water when 3-body effects are included. The computations were performed at room temperature. We have performed cluster computations for the Li fTO), system, with n = 1,2,3,4,5 and 6, using a density functional program developed in our laboratory. When we compute the most stable configuration for the pentamer complex Li+( starting from the most stable config-... 

Fujinaga, M. and Read, R. J. (1987). Experiences with a new translation-function program. /. Appl. Cryst. 20,517-521. 

Most of the methodologies discussed in Section II.C have been implemented into the Amsterdam Density Functional program package and are available from the 2009 release onward (56-58). 

Fig. 50. Chemionics as the chemistry of recognition-directed and self-organised photonic, electronic and ionic molecular and supramolecular devices generated by means of functional programmed chemical systems.

C. Fonseca Guerra, O. Visser, J. G. Snijders, G. te Velde, and E. J. Baerends, in Methods and Techniques for Computational Chemistry, E. Clementi and G. Corongiu, Eds., STEF, Cagliari, Italy, 1995, pp. 305-395, and references therein. Parallelisation of the Amsterdam Density Functional Program. 

Workstation Manufacturer functions programming method Comments... 

Modern frequency converters now make it possible to handle smaller automation tasks via the motor drive alone. Here, the controller intended for controlling the inverter assumes monitoring and control tasks that it can communicate externally via the available (or expandable) I/O. Moreover, it is also possible to connect various bus systems. Sometimes the functioning of small programmable logic controls can be integrated into the inverter. Parameters and control function programming can be entered via a small user interface. It may be even more convenient to connect to a laptop with an RS 232 interface. 

Tel. 31-020-548-2978, fax 31-020-646-1479, e-mail tevelde chem.vu.nl Amsterdam Density Functional program including X-alpha parameterization. 

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