(Q46267716)

20 December 2017

title

Accurate and systematically improvable density functional theory embedding for correlated wavefunctions (English)

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20 December 2017

density functional theory

main subject

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Jason D Goodpaster

1

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20 December 2017

Taylor A Barnes

series ordinal

2

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20 December 2017

Frederick R Manby

series ordinal

3

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20 December 2017

Thomas F Miller

series ordinal

4

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20 December 2017

language of work or name

English

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publication date

1 May 2014

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20 December 2017

Journal of Chemical Physics

published in

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20 December 2017

volume

140

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20 December 2017

issue

18

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20 December 2017

page(s)

18A507

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20 December 2017

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

cites work

1 reference

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1 reference

Exact nonadditive kinetic potentials for embedded density functional theory

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1 reference

Embedded density functional theory for covalently bonded and strongly interacting subsystems

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Molecular binding energies from partition density functional theory.

21 January 2018

1 reference

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

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Embedding theory for excited states.

21 January 2018

1 reference

Molecular properties via a subsystem density functional theory formulation: a common framework for electronic embedding.

21 January 2018

1 reference

A density-division embedding potential inversion technique.

21 January 2018

1 reference

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

21 January 2018

1 reference

A Simple, Exact Density-Functional-Theory Embedding Scheme

21 January 2018

1 reference

Accurate basis set truncation for wavefunction embedding

21 January 2018

1 reference

Correlation regions within a localized molecular orbital approach.

21 January 2018

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An efficient local coupled cluster method for accurate thermochemistry of large systems.

21 January 2018

1 reference

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

21 January 2018

1 reference

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

21 January 2018

1 reference

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy.

21 January 2018

1 reference

Generalized Gradient Approximation Made Simple

21 January 2018

1 reference

Note on an Approximation Treatment for Many-Electron Systems

21 January 2018

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Scaled opposite-spin second order Møller-Plesset correlation energy: an economical electronic structure method

21 January 2018

1 reference

Potential energy surface discontinuities in local correlation methods

21 January 2018

1 reference

Computer simulation of zeolite structure and reactivity using embedded cluster methods

21 January 2018

1 reference

QM/MM: what have we learned, where are we, and where do we go from here?

21 January 2018

1 reference

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other fun

21 January 2018

1 reference

Problematic Energy Differences between Cumulenes and Poly-ynes: Does This Point to a Systematic Improvement of Density Functional Theory?

21 January 2018

1 reference

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

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1063/1.4864040

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20 December 2017

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20 December 2017