Construct · 1 fields · 1 citations

density functional tight binding: a standalone construct

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Quantum chemistry

an approximate density functional method using parameterized two-center integrals and self-consistent charges, allowing fast calculations on large systems.

In quantum chemistry, density functional tight binding refers to an approximate density functional method using parameterized two-center integrals and self-consistent charges, allowing fast calculations on large systems. This meaning comes from Elstner (1998) in Physical Review B.[1]

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Nearby constructs

binding4 fields · 4 citationsjingle · one word, four constructs density4 fields · 6 citationsjingle · one word, four constructs quantum4 fields · 7 citationsjingle · one word, four constructs

References

Elstner, M., Porezag, D., Jungnickel, G., Elsner, J., Haugk, M., Frauenheim, T., Suhai, S., & Seifert, G. (1998). Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties. Physical Review B, 58(11), 7260-7268. https://doi.org/10.1103/physrevb.58.7260

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