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The Liu-Parr power series expansion of the Pauli kinetic energy functional with the incorporation of shell-inducing traits: Atoms

Journal Article · · International Journal of Quantum Chemistry
DOI:https://doi.org/10.1002/qua.25601· OSTI ID:1537625
 [1];  [2];  [3];  [3];  [4]
  1. Center of Nanotechnology Research and Development (CIDNA), Escuela Superior Politécnica del Litoral, ESPOL, Km 30.5 vía Perimetral, Campus Gustavo Galindo, Guayaquil Ecuador; Centro de Química, Instituto Venezolano de Investigaciones Científicas, IVIC, Apartado 21827, Caracas 1020-A Venezuela
  2. Theoretical Chemistry, Zernike Institute for Advanced Materials, University of Groningen, Nijenborgh 4, 9747 AG Groningen The Netherlands
  3. Center of Nanotechnology Research and Development (CIDNA), Escuela Superior Politécnica del Litoral, ESPOL, Km 30.5 vía Perimetral, Campus Gustavo Galindo, Guayaquil Ecuador
  4. Laboratory for Laser Energetics, University of Rochester, 250 E. River Road, Rochester New York 14623 USA
+ Show Author Affiliations

Not provided.

Research Organization:
Univ. of Rochester, NY (United States)
Sponsoring Organization:
USDOE National Nuclear Security Administration (NNSA)
DOE Contract Number:
NA0001944
OSTI ID:
1537625
Journal Information:
International Journal of Quantum Chemistry, Vol. 118, Issue 14; ISSN 0020-7608
Publisher:
Wiley
Country of Publication:
United States
Language:
English

References (51)

Challenges in Modeling Materials Properties Without Experimental Input journal August 2008
The calculation of atomic fields journal January 1927
The Accademia dei Lincei to E. Fermi on the occasion of the 110th anniversary of his birthday journal November 2011
Zur Theorie der Kernmassen journal July 1935
Numerical test of the sixth-order gradient expansion for the kinetic energy:Application to the monovacancy in jellium journal June 1997
Modified Fourth-Order Kinetic Energy Gradient Expansion with Hartree Potential-Dependent Coefficients journal August 2017
Single-point kinetic energy density functionals: A pointwise kinetic energy density analysis and numerical convergence investigation journal January 2015
Reply to “Comment on ‘Single-point kinetic energy density functionals: A pointwise kinetic energy density analysis and numerical convergence investigation’ ” journal September 2015
About the compatibility between ansatzes and constraints for a local formulation of orbital-free density functional theory journal November 2016
Subsystem density functional theory with meta-generalized gradient approximation exchange-correlation functionals journal April 2015
Laplacian-level density functionals for the kinetic energy density and exchange-correlation energy journal April 2007
Molecular Binding in Post-Kohn–Sham Orbital-Free DFT journal November 2014
Properties of constraint-based single-point approximate kinetic energy functionals journal December 2009
Nonempirical generalized gradient approximation free-energy functional for orbital-free simulations journal October 2013
Alternative to the Kohn-Sham equations: The Pauli potential differential equation journal December 2015
On the Possibility of Kinetic Energy Density Evaluation from the Experimental Electron-Density Distribution journal May 1997
On the nature of the correction to the Weizsacker term journal March 1982
Expansions of density functionals in terms of homogeneous functionals:Justification and nonlocal representation of the kinetic energy, exchange energy,and classical Coulomb repulsion energy for atoms journal March 1997
Some identities in density-functional theory journal August 1995
Expansion of the density-functional energy components E c and T c in terms of moments of the electron density journal February 1999
Density-functional formulas for atomic electronic energy components in terms of moments of the electron density journal May 1999
The correlation energy in terms of density moments along the adiabatic connection in the density functional theory journal July 2000
Density per particle as a descriptor of Coulombic systems journal February 2000
Proof-of-principle functionals for the shape function journal June 2005
Out of one, many — Using moment expansions of the virial relation to deduce universal density functionals from a single system journal October 2009
Theory of variational calculation with a scaling correct moment functional to solve the electronic schrödinger equation directly for ground state one-electron density and electronic energy journal October 2012
Orbital free DFT versus single density equation: a perspective through quantum domain behavior of a classically chaotic system journal January 2015
Study of some simple approximations to the non-interacting kinetic energy functional: Study of Some Simple Approximations journal June 2016
Hartree-Fock calculations in the context of the local-scaling transformation version of density functional theory. Applications to the Lithium and Beryllium atoms journal January 1998
Realizations of the noninteracting kinetic energy functional enhancement factor through local-scaling transformations: Atoms: Noninteracting Kinetic Energy Functional journal November 2002
Electronic-structure kinetic-energy functional based on atomic local-scaling transformations journal November 2000
Density Scaling of Noninteracting Kinetic Energy Functionals journal April 2013
How does the ambiguity of the electronic stress tensor influence its ability to reveal the atomic shell structure journal September 2013
Shell-structure-based functionals for the kinetic energy journal August 2015
A simple approximation for the Pauli potential yielding self-consistent electron densities exhibiting proper atomic shell structure journal August 2015
Reinvestigation of the ideal atomic shell structure and its application in orbital-free density functional theory journal March 2016
Local conditions for the Pauli potential in order to yield self-consistent electron densities exhibiting proper atomic shell structure journal January 2016
Approximating the Pauli Potential in Bound Coulomb Systems: Full Paper journal May 2016
The Theoretical Prediction of the Physical Properties of Many-Electron Atoms and Ions. Mole Refraction, Diamagnetic Susceptibility, and Extension in Space journal March 1927
Quantisierung als Eigenwertproblem journal January 1926
Beiträge zur Quantenmechanik der Atome journal January 1927
Atomic Shielding Constants journal July 1930
Absolute hardness: unifying concept for identifying shells and subshells in nuclei, atoms, molecules, and metallic clusters journal May 1993
Atomic shell structure determined by the curvature of the electron position uncertainty journal November 2015
Electronic Structure Principles and Atomic Shell Structure journal June 2001
Roothaan-Hartree-Fock atomic wavefunctions journal September 1974
Link between the kinetic- and exchange-energy functionals in the generalized gradient approximation journal January 2002
Kohn-Sham kinetic energy density in the nuclear and asymptotic regions: Deviations from the von Weizsäcker behavior and applications to density functionals journal January 2015
Kinetic and Exchange Energy Densities near the Nucleus journal April 2016
An extensive study of gradient approximations to the exchange-correlation and kinetic energy functionals journal April 2000
Born–Oppenheimer Interatomic Forces from Simple, Local Kinetic Energy Density Functionals journal July 2006

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