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

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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Bibliographic Details
Main Author: József Csóka (10526319) (author)
Other Authors: Dénes Berta (2566504) (author), Péter R. Nagy (3162600) (author)
Published: 2025
Subjects:
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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