Schrodinger theory from the perspective of classical fields derived from quantal sources

Authors
Citation
V. Sahni, Schrodinger theory from the perspective of classical fields derived from quantal sources, J MOL ST-TH, 501, 2000, pp. 91-99
Citations number
19
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
ISSN journal
01661280 → ACNP
Volume
501
Year of publication
2000
Pages
91 - 99
Database
ISI
SICI code
0166-1280(20000428)501:<91:STFTPO>2.0.ZU;2-N
Abstract
In this paper we describe Schrodinger theory from the perspective of classi cal fields whose sources are quantal expectations of Hermitian operators. A s such these fields may be considered as being intrinsic to and thereby des criptive of the quantum system. The perspective is valid for both ground an d bound excited-states. The fields, whose existence is inferred via the dif ferential virial theorem, are as follows: (i) an electron-interaction field E-ee(r,t) derived via Coulomb's law from the pair-correlation density; (ii ) a kinetic-field L(r,t) derived as the derivative of the kinetic-energy-de nsity tensor obtained from the spinless single-particle density matrix; (ii i) a differential density field D(r,t) which is the gradient of the Laplaci an of the electron density; and (iv) a current-density field J(r,t) derived as the time derivative of the current density whose source too is the spin less single-particle density matrix. The total energy and its components ma y be expressed in terms of these fields: the electron-interaction potential and kinetic energies via the fields E-ee(r,t) and L(r,t), respectively, an d the external potential energy via a conservative field which is the sum o f all the fields present. The field perspective is illustrated by applicati on to the exactly solvable stationary ground-state of the Hooke's atom, its extension to the time-dependent case being surmised via the Harmonic Poten tial theorem. Finally, we note that both Schrodinger and Kohn-Sham density- functional theory are now describable in terms of classical fields derived from quantal sources. (C) 2000 Elsevier Science B.V. All rights reserved.