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Articles 1 - 9 of 9
Full-Text Articles in Physical Sciences and Mathematics
Wave-Function Functionals For The Density, Marlina Slamet
Wave-Function Functionals For The Density, Marlina Slamet
Physics Faculty Publications
We extend the idea of the constrained-search variational method for the construction of wave-function functionals ψ[χ] of functions χ. The search is constrained to those functions χ such that ψ[χ] reproduces the density ρ(r) while simultaneously leading to an upper bound to the energy. The functionals are thereby normalized and automatically satisfy the electron-nucleus coalescence condition. The functionals ψ[χ] are also constructed to satisfy the electron-electron coalescence condition. The method is applied to the ground state of the helium atom to construct functionals ψ[χ] that reproduce the density as given by the Kinoshita correlated wave function. The expectation …
Local Effective Potential Theory: Nonuniqueness Of Potential And Wave Function, Viraht Sahni, Marlina Slamet, Xiao-Yin Pan
Local Effective Potential Theory: Nonuniqueness Of Potential And Wave Function, Viraht Sahni, Marlina Slamet, Xiao-Yin Pan
Physics Faculty Publications
In local effective potential energy theories such as the Hohenberg-Kohn-Sham density functional theory (HKS-DFT) and quantal density functional theory (Q-DFT) electronic systems in their ground or excited states are mapped to model systems of noninteracting fermions with equivalent density. From these models, the equivalent total energy and ionization potential are also obtained. This paper concerns the nonuniqueness of the local effective potential energy function of the model system in the mapping from a nondegenerate ground state, the nonuniqueness of the local effective potential energy function in the mapping from a nondegenerate excited state, and in the mapping to a model …
Quantal Density Functional Theory: Wave Function Arbitrariness Of The Noninteracting Fermion Model, Viraht Sahni, Marlina Slamet
Quantal Density Functional Theory: Wave Function Arbitrariness Of The Noninteracting Fermion Model, Viraht Sahni, Marlina Slamet
Physics Faculty Publications
In quantal density functional theory (Q-DFT), the mapping from either a ground or excited state of the interacting system to one of noninteracting fermions with equivalent density is such that the state of the latter model S system is arbitrary. Thus, in principle, there are an infinite number of local (multiplicative) effective potential energy functions that can reproduce the density of the interacting system. In the present work, we note that there is also an arbitrariness in the wave function of the model fermions when the S system is constructed in an excited state. Different wave functions lead to the …
Quantal Density Functional Theory Of Excited States, Viraht Sahni, Lou Massa, Ranbir Singh, Marlina Slamet
Quantal Density Functional Theory Of Excited States, Viraht Sahni, Lou Massa, Ranbir Singh, Marlina Slamet
Physics Faculty Publications
We explain by quantal density functional theory the physics of mapping from any bound nondegenerate excited state of Schrödinger theory to an S system of noninteracting fermions with equivalent density and energy. The S system may be in a ground or excited state. In either case, the highest occupied eigenvalue is the negative of the ionization potential. We demonstrate this physics with examples. The theory further provides a new framework for calculations of atomic excited states including multiplet structure.
Coulomb Holes And Correlation Potentials In The Helium Atom, Marlina Slamet, Viraht Sahni
Coulomb Holes And Correlation Potentials In The Helium Atom, Marlina Slamet, Viraht Sahni
Physics Faculty Publications
In this paper we investigate Coulomb correlation effects in the He atom by studying the structure of the static and dynamic Coulomb hole charge distributions as determined by the analytical 39-parameter correlated wave function of Kinoshita. The static Coulomb hole, which is defined in terms of the radial electron-electron distribution function, shows that as a result of Coulomb repulsion there is a reduction in probability of electron approach within a distance of one atomic unit and an increase in this probability for greater separations. The dynamic Coulomb hole defined directly in terms of the pair-correlation density describes the probability of …
Force Field And Potential Due To The Fermi-Coulomb Hole Charge For Nonspherical-Density Atoms, Marlina Slamet, Viraht Sahni, Manoj K. Harbola
Force Field And Potential Due To The Fermi-Coulomb Hole Charge For Nonspherical-Density Atoms, Marlina Slamet, Viraht Sahni, Manoj K. Harbola
Physics Faculty Publications
In the work formalism for the determination of electronic structure, the exchange-correlation energy and (local) potential of the electrons both arise via Coulomb’s law from the same source, viz., the quantum-mechanical Fermi-Coulomb hole charge. The potential is the work Wxc(r) done to move an electron in the field of its Fermi-Coulomb hole and the energy is the interaction energy between the electronic and hole charge densities. For nonsymmetrical electronic density systems for which the curl of the field may not vanish, a local effective exchange-correlation potential Wxceff(r) is determined from the …
Interpretation Of Electron Correlation In Local-Density Approximation For Exchange, Viraht Sahni, Marlina Slamet
Interpretation Of Electron Correlation In Local-Density Approximation For Exchange, Viraht Sahni, Marlina Slamet
Physics Faculty Publications
We provide a new interpretation of how electron correlations are represented within the local-density approximation for exchange by deducing via Harbola-Sahni theory the corresponding pair-correlation density. The expression differs from that in the literature and contains, in addition to the uniform electron-gas result, a term proportional to the gradient of the density. Thus, the nonuniformity of the electron density is explicitly incorporated in the approximation, and constitutes thereby the reason underlying its success.
Continental Drift, Tectonics, And Joshua, Joel W. Block
Continental Drift, Tectonics, And Joshua, Joel W. Block
Physics Faculty Publications
The Bible has served as a source of spiritual inspiration for many centuries. It has been used as a text in the academic disciplines of history, geography, archeology, literature, law, language, and health, as well as in theology. Yet this multipurpose manuscript has been virtually ignored as an earth science reference It is this writer's intent to demonstrate the Bible's value as a geological resource.
Astronomy And The Bible: Joshua's Long Day, Joel W. Block
Astronomy And The Bible: Joshua's Long Day, Joel W. Block
Physics Faculty Publications
The Bible has served as a multipurpose text for thousands of years. However, the Bible has been ignored in the area of astronomy. Several teaching points can be demonstrated using the Bible stories and modern astronomical principles.