A new mathematical concept, the nested summation symbol (NSS) has been developed. This concept is attached to a mathematical linear operator directly related to the summation symbols. After a discussion on its properties, we investigate the potential usefulness of this symbol in the developing of sequential and parallel computational algorithms, constituting a powerful link between mathematical formalism and high level languages programming. A NSS is well suited in order to express some kind of mathematical formulae and to implement them in any computational environment. In this sense, NSSs are directly related toartificial intelligence techniques. Nested sums are connected withgeneralized nested do loop (GNDL) structures, a programming concept developed in our laboratory. This paper shows an application of the NSS. The NSS concept has been used to obtain in a compact form the expressions of the general energy and wavefunction corrections associated to the perturbation theory under the Brillouin-Wigner or the Rayleigh-Schrödinger formalisms.
[1]
Ramon Carbo,et al.
A General SCF Theory
,
1978
.
[2]
Jacobi Rotations: A General Procedure for Electronic Energy Optimization*
,
1989
.
[3]
E. Carbó,et al.
Double-perturbation theory and generalized secular equations
,
1973
.
[4]
R. Carbó,et al.
Open Shell SCF Theory: An ab Initio Study of Some Interstellar Molecules
,
1980
.
[5]
A. Szabo,et al.
Modern quantum chemistry
,
1982
.
[6]
A. Szabó,et al.
Modern quantum chemistry : introduction to advanced electronic structure theory
,
1982
.
[7]
R. Carbó.
The perturbation theory for non-degenerate states and the extended Hückel method
,
1970
.
[8]
R. Carbó,et al.
Elementary Unitary MO Transformations and SCF Theory
,
1982
.
[9]
F. L. Pilar,et al.
Elementary Quantum Chemistry
,
1968
.
[10]
R. Carbó.
Generalized Rayleigh–Schrödinger perturbation theory
,
1972
.