التفاصيل البيبلوغرافية
| العنوان: |
Exact exchange-correlation potentials of singlet two-electron systems. |
| المؤلفون: |
Ryabinkin, Ilya G., Ospadov, Egor, Staroverov, Viktor N. |
| المصدر: |
Journal of Chemical Physics; 10/28/2017, Vol. 147 Issue 16, p1-8, 8p, 1 Diagram, 1 Chart, 6 Graphs |
| مصطلحات موضوعية: |
POTENTIAL theory (Physics), TWO-electron atoms, GAUSSIAN basis sets (Quantum mechanics), APPROXIMATION theory, ISOELECTRONIC sequences |
| مستخلص: |
We suggest a non-iterative analytic method for constructing the exchange-correlation potential, vXC(r), of any singlet ground-state two-electron system. The method is based on a convenient formula for vXC(r) in terms of quantities determined only by the system's electronic wave function, exact or approximate, and is essentially different from the Kohn-Sham inversion technique. When applied to Gaussian-basis-set wave functions, the method yields finite-basis-set approximations to the corresponding basis-set-limit vXC(r), whereas the Kohn-Sham inversion produces physically inappropriate (oscillatory and divergent) potentials. The effectiveness of the procedure is demonstrated by computing accurate exchange-correlation potentials of several two-electron systems (helium isoelectronic series, H2, H+3) using common ab initio methods and Gaussian basis sets. [ABSTRACT FROM AUTHOR] |
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| قاعدة البيانات: |
Complementary Index |
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