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On the calculation of second order properties: An equation of motion approach
M Gupta,Satadal Bhattacharyya +1 more
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In this article, a general expression for polarisability calculation has been derived from the equation of motion method and different approximation methods can be deduced for different choices of ground state and excitation manifold.Abstract:
In the light of the equation of motion method a general expression for polarisability calculation has been derived. From this general expression, different approximation methods can be deduced for different choices of ground state and excitation manifold. Among these the coupled Hartree-Fock theory is the most extensively used one for polarisability calculations. It has also been shown that this theory has a simple relationship with random phase approximation.read more
Citations
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The quantum theory of light.
TL;DR: In this article, the Planck's radiation law and the Einstein coefficients were used to describe the atom-radiation interaction and the quantum mechanics of optical fluctuations and coherence, respectively.
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Semi-empirical calculation of static molecular polarizability using CHFT: some benzene derivatives and aromatic heterocycles
Rana Sen,Subirnath Bhattacharyya +1 more
TL;DR: The static polarizability of fifteen organic molecules (point group symmetry:C2v; number of electrons ≥ 26) have been theoretically calculated using the CNDO/S-CHFT scheme and the results have been compared with other available data.
References
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Journal ArticleDOI
A variational solution of the time-dependent Schrodinger equation
TL;DR: In this paper, a variational method is described for finding approximate solutions of the time-dependent Schrodinger equation, which is closely related to Frenkel's, but better in some respects because it always leads to a true minimum of the error.
Journal ArticleDOI
Aspects of Time-Dependent Perturbation Theory
TL;DR: In this paper, it is shown that an appropriate over-all multiplicative, time-dependent normalization and phase factor can be obtained, and that it is simply the amplitude for finding the system in the unperturbed eigenstate at any time $t$.
Journal ArticleDOI
Time-Dependent Hartree—Fock Theory for Molecules
A. D. McLACHLAN,M. A. Ball +1 more
Journal ArticleDOI
A response-function approach to the direct calculation of the transition-energy in a multiple-cluster expansion formalism
TL;DR: In this paper, a response function approach to the direct determination of transition energy in a multiple-cluster expansion formalism has been developed, in a way reminiscent of the Fourier-transformed version of a response-function theory.
Journal ArticleDOI
Approximations to Hartree—Fock Perturbation Theory
TL;DR: In this paper, a detailed examination of several approximations to the first-order Hartree-Fock perturbation equation is made, including coupled and uncoupled methods.
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