Koopmans-compliant functionals and their performance against reference molecular data
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Recent advances in large-scale synthesis of graphene and other 2D materials have underscored the importance of local defects such as dislocations and grain boundaries (GBs), and especially their tendency to alter the electronic properties of the material. ...
We construct an orbital-free non-empirical meta-generalized gradient approximation (GGA) functional, which depends explicitly on density through the density overlap regions indicator [P. de Silva and C. Corminboeuf, J. Chem. Theory Comput. 10, 3745 (2014)] ...
Density Functional Theory (DFT) and its time-dependent extension (TDDFT) have become two of the most popular approaches for computer simulations of the electronic structure and response properties of quantum systems. A reasonable compromise between accurac ...
Kohn-Sham density functional theory offers a powerful and robust formalism for investigating the electronic structure of many-body systems while providing a practical balance of accuracy and computational cost unmatched by other methods. Despite this succe ...
Analysis of infrared spectra of palladium nanoparticles (NPs) immersed in the tri-tert-butyl-R-phosphonium-based ionic liquids (ILs) demonstrates that both cations and anions of the ILs interact with the NPs. According to quantum-chemical simulations of th ...
Small-molecule binding in metal-organic frameworks (MOFs) can be accurately studied both experimentally and computationally, provided the proper tools are employed. Herein, we compare and contrast properties associated with guest binding by means of densit ...
In this note we prove an explicit formula for the lower semicontinuous envelope of some functionals defined on real polyhedral chains. More precisely, denoting by H:R→[0,∞) an even, subadditive, and lower semicontinuous function with H(0)=0, and by ΦH the ...
2017
We prove sharp regularity results for a general class of functionals of the type w↦∫F(x,w,Dw)dx,featuring non-standard growth conditions and non-uniform ellipticity properties. The model case is given by the double phase integral w↦∫b(x,w)(|Dw|p+a(x)|Dw|q) ...
2018
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Orbital-density-dependent functionals, such as the Perdew-Zunger or the Koopmans-compliant functionals, are used to remove unphysical self-interaction energies and to restoremissing piece-wise linearity in approximate formulations of density-functional the ...
Energy functionals which depend explicitly on orbital densities, rather than on the total charge density, appear when applying self-interaction corrections to density-functional theory; this is, e.g., the case for Perdew-Zunger and Koopmans-compliant funct ...
