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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
|
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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Static Local Field Factor and Ground State Properties of Interacting Electron Gas

81%
Sarkar A., Haldar S., Roy D., Sen D.
Acta Physica Polonica A
|
2004
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vol. 106
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issue 4
497-514
EN
In the most general case, the calculation of the static local field factor G(q) for the unpolarised electron gas requires the knowledge of exchange-correlation energy functionals for both the parallel and antiparallel relative spin orientations of the electron gas system. Accurate density interpolation formulae using the quantum Monte Carlo data of Ceperley-Alder for the correlation energy of electron gas in both the "para" and "ferro" states, respectively, in the given density range are used for the calculation of G( q). Fulfilment of relevant consistency criteria is ensured and the local field factor so obtained renders significant improvement of ab initio pseudopotential calculation of effective interaction of Al. The Levin like interpolant of the correlation energy Ceperley-Alder data has been further used to study the ground state properties of the electron gas. It is also noted that a better understanding of the interacting electron gas properties requires a more accurate spin interpolation formula for the correlation energy than the existing ones.
3
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Effective Pair Interaction from Ab Initio Pseudopotentials - Importance and Applications

81%
Haldar S., Sarkar A., Sen D.
Acta Physica Polonica A
|
2000
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vol. 97
|
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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