Quantal Density Functional Theory
by Viraht Sahni /
2016 / English / PDF
7.5 MB Download
This book is on quantal density functional theory (QDFT) which is
a time-dependent local effective potential theory of the
electronic structure of matter. The time-independent QDFT
constitutes a special case. The 2
This book is on quantal density functional theory (QDFT) which is
a time-dependent local effective potential theory of the
electronic structure of matter. The time-independent QDFT
constitutes a special case. The 2nd
nd edition
describes the further development of the theory, and extends it
to include the presence of an external magnetostatic field.
The theory is based on the ‘quantal Newtonian’ second and first
laws for the individual electron. These laws are in terms
of ‘classical’ fields that pervade all space, and their quantal
sources. The fields are separately representative of the
electron correlations that must be accounted for in local
potential theory. Recent developments show that
irrespective of the type of external field the electrons are
subject to, the only correlations beyond those due to the Pauli
exclusion principle and Coulomb repulsion that need be considered
are solely of the correlation-kinetic effects. Foundational
to QDFT, the book describes Schrödinger theory from the new
perspective of the single electron in terms of the ‘quantal
Newtonian’ laws. Hohenberg-Kohn density functional theory
(DFT), new understandings of the theory and its extension to the
presence of an external uniform magnetostatic field are
described. The physical interpretation via QDFT, in terms
of electron correlations, of Kohn-Sham DFT, approximations to it
and Slater theory are provided.
edition
describes the further development of the theory, and extends it
to include the presence of an external magnetostatic field.
The theory is based on the ‘quantal Newtonian’ second and first
laws for the individual electron. These laws are in terms
of ‘classical’ fields that pervade all space, and their quantal
sources. The fields are separately representative of the
electron correlations that must be accounted for in local
potential theory. Recent developments show that
irrespective of the type of external field the electrons are
subject to, the only correlations beyond those due to the Pauli
exclusion principle and Coulomb repulsion that need be considered
are solely of the correlation-kinetic effects. Foundational
to QDFT, the book describes Schrödinger theory from the new
perspective of the single electron in terms of the ‘quantal
Newtonian’ laws. Hohenberg-Kohn density functional theory
(DFT), new understandings of the theory and its extension to the
presence of an external uniform magnetostatic field are
described. The physical interpretation via QDFT, in terms
of electron correlations, of Kohn-Sham DFT, approximations to it
and Slater theory are provided.
