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Analytic Approximation to Localised ab initio Pseudopotential and Some Applications

100%
Sarkar A., Sen D.
Acta Physica Polonica A
|
1997
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vol. 91
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issue 6
1081-1089
EN
The localised version of the density functional based norm-conserving pseudopotential has already been applied to various metallic solids and aggregate state properties with some success. Applications to the study of liquid phonons and to the surface dynamics are specially discussed in the present paper. An analytic fit to the pseudopotential is obtained and further application to molecular dynamics is indicated.
2
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About Approximation of Convergence Superoperators in Quantum Perturbation Theory

100%
Bielińska-Wąż D., Paidarova I., Durand P.
Acta Physica Polonica A
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1997
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vol. 91
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issue 6
1061-1068
EN
Perturbation methods are generally used for solving wave operator equations associated with the determination of effective Hamiltonians. In many cases the standard Rayleigh-Schrodinger and Brillouin-Wigner series either converge slowly or diverge. Therefore it is necessary to modify or to renormalize the standard wave equations. For that purpose derivative and convergence superoperators within the Ralyeigh-Schrodinger and Brillouin-Wigner formalisms were introduced. A new efficient otential is obtained and further application to molecular dynamics is indicated.
3
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Effective Pair Interaction from Ab Initio Pseudopotentials - Importance and Applications

100%
Haldar S., Sarkar A., Sen D.
Acta Physica Polonica A
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2000
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vol. 97
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issue 4
651-662
EN
Computation of reliable effective interionic pair interaction for simple metals has been discussed on the basis of localised ab initio pseudopotential within linear screening approximation. The influence of different commonly used screening functions on the shape of pair potential is examined and the temperature dependence of the interaction is also investigated. Various features of the potential are studied and compared with empirical and available first principle results. Importance of the present study and some related problems are also analysed.
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