density functional theorypolarizabilityThe representation of the electronic structure of intercalated 1 T — TiS 2 with lithium by a cluster approximation is discussed. The electronic chemical potential, defined
As far as is known [1], the electronic chemical potential (ECP) of a many-electron system can be introduced in the framework of the density functional theory in two related ways. The first definition of ECP is based on the differential expression for the ground-state electronic energy of a...
Experimental Hammett studies and density functional theory calculations show that differences in reactivity can be attributed to differences in the electron density at metal active sites, which arises from differences in electron donation from the support. Gaurav Kumar , Luke Tibbitts & Bert D. ...
PaiNN is trained to predict atomic forces from density functional theory calculations on small organic molecules from the ANI-1x dataset. Improvements to the loss are seen for models with greater capacity and continuous improvements are observed with increasing dataset size. Full size image The neura...
An equation for the internal pressure acting on an adsorbate in micropores was obtained on the basis of the assumption that the chemical potential of an adsorbate in micropores is equal to that in an equilibrium gas phase and using the Dubinin-Radushkevich equation. The empirical relation between...
For example, tools such as density functional theory (DFT) provide approximations of molecular systems and are somewhat effective for research on small molecules but severely limited for areas such as solids, molecules with heavy atoms, or large molecules (such as proteins). The improve...
A.: Nonlocal exchange and kinetic energy density functionals with correct asymptotic behavior for electronic systems, Int.J. Quantum Chem., 49 (1994), 171–184 Article CAS Google Scholar Bersuker, I. B.: On the limitations of the density functional theory in electronic structure calculations,...
The geometry optimization and frequency calculations of the ground states (GSs) of anthraquinone derivatives (AQs) were performed using semi-empirical (AM1), Hartree-Frock (HF) and density functional theory (DFT, with different hybrid functionals) methods. The minima of the optimized structures were...
: Density functional theory (DFT) has been applied to study potential ammonia borane (AB) dehydrogenation pathways via new bifunctional ruthenium-based catalysts, alongside their computationally-designed iron-based counterparts (i.e., four catalysts), using the wB97XD (dispersion-included) functional....
In short, HK2 theorem says that "the external applied potential is determined up to an additive constant by the electronic density of the N-electronic system ground state". In mathematical terms, the theorem assures the validity of the variational principle applied to the density functional (6) ...