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Density-functional Perturbation Theory and the Calculation of Response Properties

Density-functional Perturbation Theory and the Calculation of Response Properties 21... [Pg.22]

One of the main objectives of response function theory (RFT) [1-5] has from the beginning been the calculation of spectroscopic properties. RFT can be regarded as a convenient way to reformulate time-dependent perturbation theory [6] to a form where it is particularly well suited for parametrization and implementation within approximate wavefunction/density-based approaches. RFT provides a recipe for computing the response of a given (molecular) system to an external, time-dependent perturbation... [Pg.78]


See other pages where Density-functional Perturbation Theory and the Calculation of Response Properties is mentioned: [Pg.115]    [Pg.82]    [Pg.85]    [Pg.136]    [Pg.343]    [Pg.71]    [Pg.332]    [Pg.72]    [Pg.151]    [Pg.92]    [Pg.72]    [Pg.151]    [Pg.464]    [Pg.101]    [Pg.573]    [Pg.52]    [Pg.108]    [Pg.166]    [Pg.270]    [Pg.396]    [Pg.1152]    [Pg.279]    [Pg.247]   


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Density calculating

Density calculations

Density functional calculation calculations

Density functional calculations

Density functional theory and

Density functional theory calculations

Density functional theory properties

Density, calculation of the

Density-functional perturbation theory

Functional properties

Functionality properties and

Perturbation calculation

Perturbation density

Perturbation function

Perturbation theory calculation

Perturbation theory response

Perturbation theory response functions

Perturbative calculation

Perturbative calculation of

Perturbing function (

Properties and Density

Properties and functions

Properties calculations

Properties of Functionals

Property calculations/calculators

Property density function

Response function theory

Response functions

Response properties

Response theories

Responsive properties

The density

Theory calculation

Theory of perturbation

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