(Q52911223)

9 May 2018

title

Point defects in CaF2 and CeO2 investigated by the periodic electrostatic embedded cluster method. (English)

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4

Joachim Sauer

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2

Marek Sierka

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author name string

Asbjörn M Burow

series ordinal

1

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Jens Döbler

series ordinal

3

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language of work or name

English

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publication date

1 May 2009

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9 May 2018

Journal of Chemical Physics

published in

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volume

130

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issue

17

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page(s)

174710

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Modeling doped and defective oxides in catalysis with density functional theory methods: room for improvements

cites work

1 reference

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

21 January 2018

1 reference

Revisiting infinite lattice sums with the periodic fast multipole method.

21 January 2018

1 reference

Electronic structure calculations on workstation computers: The program system turbomole

21 January 2018

1 reference

Density-functional calculations of the structure of near-surface oxygen vacancies and electron localization on CeO2(111).

21 January 2018

1 reference

Efficient recursive computation of molecular integrals over Cartesian Gaussian functions

21 January 2018

1 reference

Accurate and simple analytic representation of the electron-gas correlation energy

21 January 2018

1 reference

Generalized Gradient Approximation Made Simple

21 January 2018

1 reference

Rationale for mixing exact exchange with density functional approximations

21 January 2018

1 reference

Special points for Brillouin-zone integrations

21 January 2018

1 reference

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

21 January 2018

1 reference

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set

21 January 2018

1 reference

Projector augmented-wave method

21 January 2018

1 reference

From ultrasoft pseudopotentials to the projector augmented-wave method

21 January 2018

1 reference

Density-functional calculation of CeO2 surfaces and prediction of effects of oxygen partial pressure and temperature on stabilities.

21 January 2018

1 reference

Description of core excitations by time-dependent density functional theory with local density approximation, generalized gradient approximation, meta-generalized gradient approximation, and hybrid functionals.

21 January 2018

1 reference

On the Stability of Certain Heteropolar Crystals

21 January 2018

1 reference

Structural elements of CeO2(111) surfaces

21 January 2018

1 reference

Band theory and Mott insulators: Hubbard U instead of Stoner I

21 January 2018

1 reference

On the convergence of isolated neutral oxygen vacancy and divacancy properties in metal oxides using supercell models

21 January 2018

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CHEMISTRY: Oxygen Vacancies and Catalysis on Ceria Surfaces

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1063/1.3123527

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9 May 2018

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9 May 2018