Density-functional thermochemistry. III. The role of exact exchange

By Axel D. Becke. 1993

Subfields: Computational Chemistry & Drug Discovery

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In Computational Chemistry & Drug Discovery

1. A. Zecchina
2. Y. Carpentier
3. Gabriele Ricchiardi
4. E. Gribov
5. F. García-Vidal
6. Zhiguo Pei
7. Roi Baer
8. Xin Xu

Citations in the corpus

• Neural Message Passing for Quantum Chemistry (2017, neutral): “…a hierarchy of approximations to quantum mechanics with varying tradeoffs of speed and accuracy, such as Density Functional Theory (DFT) with a variety of functionals (Becke, 1993; Hohenberg & Kohn, 1964), the GW approximation (Hedin, 1965), and Quantum Monte-Carlo (Ceperley & Alder, 1986).”
• Applying Stable Isotope Fractionation Theory to New Systems (2004, methodology): “Hybrid DFT-HF calculations such as the Becke threeparameter Lee-Yang-Parr (B3LYP) method (Becke 1993) are possible, and are commonly used to model molecular structures and vibrational frequencies.”