Toward the next generation of density functionals: Esca** the zero-sum game by using the exact-exchange energy density
Conspectus Kohn–Sham density functional theory (KS DFT) is arguably the most widely
applied electronic-structure method with tens of thousands of publications each year in a …
applied electronic-structure method with tens of thousands of publications each year in a …
Simple, efficient, and universal energy decomposition analysis method based on dispersion-corrected density functional theory
T Lu, Q Chen - The Journal of Physical Chemistry A, 2023 - ACS Publications
Energy decomposition analysis (EDA) is an important class of methods to explore the nature
of interaction between fragments in a chemical system. It can decompose the interaction …
of interaction between fragments in a chemical system. It can decompose the interaction …
Artificial intelligence for science in quantum, atomistic, and continuum systems
Delocalization error poisons the density-functional many-body expansion
The many-body expansion is a fragment-based approach to large-scale quantum chemistry
that partitions a single monolithic calculation into manageable subsystems. This technique is …
that partitions a single monolithic calculation into manageable subsystems. This technique is …
Local hybrid functional applicable to weakly and strongly correlated systems
The recent idea (Wodyński, A.; Arbuznikov, AV; Kaupp MJ Chem. Phys. 2021, 155, 144101)
to augment local hybrid functionals by a strong-correlation (sc) factor obtained from the …
to augment local hybrid functionals by a strong-correlation (sc) factor obtained from the …
Strong-correlation density functionals made simple
Recent work on incorporating strong-correlation (sc) corrections into the scLH22t local
hybrid functional [A. Wodynski and M. Kaupp, J. Chem. Theory Comput. 18, 6111–6123 …
hybrid functional [A. Wodynski and M. Kaupp, J. Chem. Theory Comput. 18, 6111–6123 …
Effect of Magnesium Substitution on Structural Features and Properties of Hydroxyapatite
Hydroxyapatite (HAP) is the main mineral component of bones and teeth. It is widely used in
medicine as a bone filler and coating for implants to promote new bone growth. Ion …
medicine as a bone filler and coating for implants to promote new bone growth. Ion …