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City University of New York (CUNY)

Atomic, Molecular and Optical Physics

Quantal density functional theory

Publication Year

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Full-Text Articles in Physics

Schrödinger-Pauli Theory Of Electrons: New Perspectives, Viraht Sahni Oct 2020

Schrödinger-Pauli Theory Of Electrons: New Perspectives, Viraht Sahni

Publications and Research

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 …


New Perspectives On The Schrödinger-Pauli Theory Of Electrons: Part I, Viraht Sahni Jan 2019

New Perspectives On The Schrödinger-Pauli Theory Of Electrons: Part I, Viraht Sahni

Publications and Research

Schrödinger-Pauli (SP) theory is a description of electrons in the presence of a static electromagnetic field in which the interaction of the magnetic field with both the orbital and spin moments is explicitly considered. The theory is described from the new perspective 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. …


Kinetic Effects In 2d And 3d Quantum Dots: Comparison Between High And Low Electron Correlation Regimes, Marlina Slamet, Viraht Sahni Aug 2018

Kinetic Effects In 2d And 3d Quantum Dots: Comparison Between High And Low Electron Correlation Regimes, Marlina Slamet, Viraht Sahni

Publications and Research

Kinetic related ground state properties of a two-electron 2D quantum dot in a magnetic field and a 3D quantum dot (Hooke's atom) are compared in the Wigner high (HEC) and low (LEC) electron correlation regimes. The HEC regime corresponds to low densities sufficient for the creation of a Wigner molecule. The LEC regime densities are similar to those of natural atoms and molecules. The results are determined employing exact closed-form analytical solutions of the Schrödinger-Pauli and Schrödinger equations, respectively. The properties studied are the local and nonlocal quantal sources of the density and the single particle density matrix; the kinetic …


Electron Correlations In Local Effective Potential Theory, Viraht Sahni, Xiao-Yin Pan, Tao Yang Aug 2016

Electron Correlations In Local Effective Potential Theory, Viraht Sahni, Xiao-Yin Pan, Tao Yang

Publications and Research

Local effective potential theory, both stationary-state and time-dependent, constitutes the mapping from a system of electrons in an external field to one of the noninteracting fermions possessing the same basic variable such as the density, thereby enabling the determination of the energy and other properties of the electronic system. This paper is a description via Quantal Density Functional Theory (QDFT) of the electron correlations that must be accounted for in such a mapping. It is proved through QDFT that independent of the form of external field, (a) it is possible to map to a model system possessing all the basic …