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Integral Hellmann-Feynman theorem as a criterion of the quality of wave functions of atomic-molecular systems

✍ Scribed by T. K. Rebane

Book ID: 110175265
Publisher: SP MAIK Nauka/Interperiodica
Year: 2006
Tongue: English
Weight: 132 KB
Volume: 101
Category: Article
ISSN: 0030-400X
DOI: 10.1134/s0030400x06120022

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📜 SIMILAR VOLUMES

Criterion for the accuracy of wave funct

Criterion for the accuracy of wave functions of asymmetric atomic and molecular systems

✍ T. K. Rebane 📂 Article 📅 2000 🏛 SP MAIK Nauka/Interperiodica 🌐 English ⚖ 62 KB

First-order properties and the Hellmann–

First-order properties and the Hellmann–Feynman theorem in the case of a limited CI wave function

✍ P.-O. Nerbrant; B. Roos; A. J. Sadlej 📂 Article 📅 1979 🏛 John Wiley and Sons 🌐 English ⚖ 526 KB

## Abstract Two distinct approaches to the calculation of first‐order properties with a limited CI wave function are discussed. One is based on the Hellmann–Feynman theorem and the other on the direct evaluation of the total energy derivative at zero perturbation. Corrections to the Hellmann–Feynma