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The Schrödinger-Pauli (SP) theory of electrons in an electromagnetic field explicitly accounts for the electron spin moment. The many-electron theory is complemented via a new descriptive perspective viz. that of the individual electron via its equation of motion or ‘Quantal Newtonian’ first law. The law is in terms of ‘classical’ fields whose sources are quantum mechanical expectation values of Hermitian operators taken with respect to the system wave function. The law states that each electron experiences an external and an internal field, the sum of which vanish. The external field is the sum of the binding electrostatic and a Lorentz field. The internal field is a sum of fields representative respectively of electron correlations due to the Pauli principle and Coulomb repulsion; the electron density; kinetic effects; and an internal magnetic field. The energy can be expressed in integral virial form in terms of these fields. The law is elucidated by application to the 23S state of a quantum dot in a magnetic field. It is proved that the Hamiltonian is an exactly known and universal functional of the wave function. This generalizes the SP equation, and reveals that its eigenfunctions and eigenvalues may be determined self-consistently. A Quantal density functional theory (QDFT) of the SP system is developed whereby additional properties are determined. A physical interpretation of Spin-DFT based on the QDFT mapping is provided. Further generalizations of the present work to the temporal case, and relativistic Dirac theory, are proposed.


This article was originally published in International Journal of Quantum Chemistry, 2020, e26556, available at DOI: 10.1002/qua.26556

Available for download on Wednesday, December 22, 2021