(Q46079585)

19 December 2017

title

Density functional theory embedding for correlated wavefunctions: improved methods for open-shell systems and transition metal complexes (English)

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19 December 2017

density functional theory

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Jason D Goodpaster

1

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19 December 2017

Taylor A Barnes

series ordinal

2

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19 December 2017

Frederick R Manby

series ordinal

3

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19 December 2017

Thomas F Miller

series ordinal

4

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19 December 2017

language of work or name

English

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publication date

1 December 2012

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19 December 2017

Journal of Chemical Physics

published in

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19 December 2017

volume

137

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19 December 2017

issue

22

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19 December 2017

page(s)

224113

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19 December 2017

Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

cites work

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Molecular binding energies from partition density functional theory.

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Exact nonadditive kinetic potentials for embedded density functional theory

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Embedded density functional theory for covalently bonded and strongly interacting subsystems

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A Simple, Exact Density-Functional-Theory Embedding Scheme

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An inversion technique for the calculation of embedding potentials.

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A density-division embedding potential inversion technique.

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Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory

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A flexible implementation of frozen-density embedding for use in multilevel simulations

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Performance of Kinetic Energy Functionals for Interaction Energies in a Subsystem Formulation of Density Functional Theory

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Density-based energy decomposition analysis for intermolecular interactions with variationally determined intermediate state energies

21 January 2018

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Self-consistent embedding theory for locally correlated configuration interaction wave functions in condensed matter.

21 January 2018

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Origin of tunneling lineshape trends for Kondo states of Co adatoms on coinage metal surfaces

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Generalized Gradient Approximation Made Simple

21 January 2018

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

21 January 2018

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Density-functional exchange-energy approximation with correct asymptotic behavior

21 January 2018

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

21 January 2018

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

21 January 2018

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Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

21 January 2018

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Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis

21 January 2018

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Analysis of electron density distributions from subsystem density functional theory applied to coordination bonds

21 January 2018

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Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds

21 January 2018

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Comparison of density functionals for energy and structural differences between the high- [5T2g: (t2g)4(eg)2] and low- [1A1g: (t2g)6(eg)0] spin states of the hexaquoferrous cation [Fe(H2O)6]2+

21 January 2018

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Spin densities from subsystem density-functional theory: Assessment and application to a photosynthetic reaction center complex model

21 January 2018

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21 January 2018

Identifiers

DOI

10.1063/1.4770226

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19 December 2017

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19 December 2017