(Q51877585)

15 April 2018

title

Universal mathematical identities in density functional theory: results from three different spin-resolved representations. (English)

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15 April 2018

density functional theory

main subject

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2

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15 April 2018

Paul W. Ayers

object named as

Paul W Ayers

series ordinal

3

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author name string

P Pérez

series ordinal

1

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15 April 2018

language of work or name

English

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publication date

1 May 2008

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15 April 2018

Journal of Chemical Physics

published in

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15 April 2018

volume

128

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issue

20

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15 April 2018

page(s)

204108

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15 April 2018

Chemical potential, Teller's theorem, and the scaling of atomic and molecular energies

cites work

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Absolute hardness: companion parameter to absolute electronegativity

21 January 2018

1 reference

Transcription of ground-state density-functional theory into a local thermodynamics.

21 January 2018

1 reference

Hardness, softness, and the fukui function in the electronic theory of metals and catalysis

21 January 2018

1 reference

Density-functional thermochemistry. III. The role of exact exchange

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1 reference

Density-functional approximation for the correlation energy of the inhomogeneous electron gas

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1 reference

Density-functional exchange-energy approximation with correct asymptotic behavior

21 January 2018

1 reference

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

21 January 2018

1 reference

Prescription for the design and selection of density functional approximations: more constraint satisfaction with fewer fits

21 January 2018

1 reference

Hard and Soft Acids and Bases

21 January 2018

1 reference

Can electrophilicity act as a measure of the redox potential of first-row transition metal ions?

21 January 2018

1 reference

21 January 2018

Electrophilicity Index

1 reference

21 January 2018

Electrophilicity Index

1 reference

Electrophilicity and Nucleophilicity Index for Radicals

21 January 2018

1 reference

Condensed-to-atoms electronic Fukui functions within the framework of spin-polarized density-functional theory.

21 January 2018

1 reference

Koopmans-like approximation in the Kohn-Sham method and the impact of the frozen core approximation on the computation of the reactivity parameters of the density functional theory.

21 January 2018

1 reference

Legendre-transform functionals for spin-density-functional theory.

21 January 2018

1 reference

Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy

21 January 2018

1 reference

Variational principles for describing chemical reactions. Reactivity indices based on the external potential.

21 January 2018

1 reference

Understanding the Woodward–Hoffmann Rules by Using Changes in Electron Density

21 January 2018

1 reference

New dual descriptor for chemical reactivity

21 January 2018

1 reference

Nearsightedness of electronic matter

21 January 2018

1 reference

Self-interaction correction to density-functional approximations for many-electron systems

21 January 2018

1 reference

The field theoretical study of chemical interaction in terms of the Rigged QED: new reactivity indices.

21 January 2018

1 reference

A new visualization scheme of chemical energy density and bonds in molecules.

21 January 2018

1 reference

Local hardness equalization: exploiting the ambiguity.

21 January 2018

1 reference

Density functional approach to the frontier-electron theory of chemical reactivity

21 January 2018

1 reference

Variational Principles for Describing Chemical Reactions: The Fukui Function and Chemical Hardness Revisited

21 January 2018

1 reference

The physical basis of the hard/soft acid/base principle

21 January 2018

1 reference

Spin-Potential Functional Formalism for Current-Carrying Noncollinear Magnetic Systems

21 January 2018

1 reference

An Example Where Orbital Relaxation Is an Important Contribution to the Fukui Function

21 January 2018

1 reference

Axiomatic formulations of the Hohenberg-Kohn functional

21 January 2018

1 reference

Initial Hardness Response and Hardness Profiles in the Study of Woodward–Hoffmann Rules for Electrocyclizations

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1063/1.2916714

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15 April 2018

PubMed ID

18513011

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15 April 2018