Exchange and correlation potentials in the one-electron equation
β Scribed by H Suehiro; K Awa; H Yasuhara
- Publisher
- Elsevier Science
- Year
- 1983
- Tongue
- English
- Weight
- 351 KB
- Volume
- 47
- Category
- Article
- ISSN
- 0038-1098
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π SIMILAR VOLUMES
The optimal mixing coefficient C of the exchange energy E x and the electron-electron interaction part of the exchange-correlation energy W : ? in the formula for the total exchange-correlation energy E x , was expressed through the ratio of the kinetic T, and potential W, contributions to the corr
In this paper we consider the semi-infinite jellium and structureless pseudopotential models of a metal surface and derive the exact analytical asymptotic structure in the classically forbidden region of (i) the Slater exchange potential V s x (r), (ii) the Kohn Sham exchange potential & x (r), and
The effect of the inclusion of electron correlation at the MP2 level on the MESP topography is investigated. The change is analyzed in terms of the MESP value as well as eigenvalues at the critical point (CP). The pi-bond and lone-pair minima become more shallow and flat, and all the CPs indicating