Hybrid DFT Quality Thermochemistry and Environment Effects at GGA Cost via Local Quantum Embedding

Reliable thermochemical modeling of reaction mechanisms requires hybrid DFT or higher-level models as well as inclusion of environment, conformer, thermal, etc. effects. Quantum embedding, such as the Huzinaga-equation and projection-based models employed here, can make such computations more access...

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Главный автор:	József Csóka (10526319) (author)
Другие авторы:	Dénes Berta (2566504) (author), Péter R. Nagy (3162600) (author)
Опубликовано:	2025
Предметы:	Biophysics Biotechnology Ecology Biological Sciences not elsewhere classified mol error including enzymatic catalysis reactions auxiliary function space asymptotically constant cost hybrid dft reference hybrid dft part hybrid dft layer based models employed less hybrid dft combining local approximations quantum environment effects hybrid dft multilayer dft gga cost level models costly models quantum embedding practical homogeneous intrinsic accuracy interacting surfaces gga runtimes environment effects density fitted atoms involved atomic orbital activation energies achieving energetics
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Hybrid DFT Quality Thermochemistry and Environment Effects at GGA Cost via Local Quantum Embedding

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