(Q46114669)

19 December 2017

title

Embedded density functional theory for covalently bonded and strongly interacting subsystems (English)

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19 December 2017

density functional theory

main subject

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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

Thomas F Miller

series ordinal

3

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19 December 2017

language of work or name

English

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publication date

1 April 2011

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19 December 2017

Journal of Chemical Physics

published in

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19 December 2017

volume

134

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issue

16

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19 December 2017

page(s)

164108

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19 December 2017

An algorithm for large scale density matrix renormalization group calculations.

cites work

1 reference

An efficient implementation of the "cluster-in-molecule" approach for local electron correlation calculations.

21 January 2018

1 reference

Extending the power of quantum chemistry to large systems with the fragment molecular orbital method

21 January 2018

1 reference

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

21 January 2018

1 reference

Molecular models in ab initio studies of solids and surfaces: from ionic crystals and semiconductors to catalysts

21 January 2018

1 reference

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

21 January 2018

1 reference

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

21 January 2018

1 reference

Exact nonadditive kinetic potentials for embedded density functional theory

21 January 2018

1 reference

Universal variational functionals of electron densities, first-order density matrices, and natural spin-orbitals and solution of the v-representability problem

21 January 2018

1 reference

Exact results for the charge and spin densities, exchange-correlation potentials, and density-functional eigenvalues

21 January 2018

1 reference

An inversion technique for the calculation of embedding potentials.

21 January 2018

1 reference

A density-division embedding potential inversion technique.

21 January 2018

1 reference

The calculation of atomic fields

21 January 2018

1 reference

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

21 January 2018

1 reference

Density-functional exchange-energy approximation with correct asymptotic behavior

21 January 2018

1 reference

Convergence acceleration of iterative sequences. the case of scf iteration

21 January 2018

1 reference

ImprovedSCF convergence acceleration

21 January 2018

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Self‐Consistent Molecular‐Orbital Methods. I. Use of Gaussian Expansions of Slater‐Type Atomic Orbitals

21 January 2018

1 reference

New generalized gradient approximation functionals

21 January 2018

1 reference

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

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

Fast linear scaling second-order Møller-Plesset perturbation theory (MP2) using local and density fitting approximations

21 January 2018

1 reference

A subsystem density-functional theory approach for the quantum chemical treatment of proteins

21 January 2018

1 reference

The weak covalent bond in NgAuF (Ng=Ar, Kr, Xe): A challenge for subsystem density functional theory

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1063/1.3582913

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19 December 2017

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19 December 2017