Abstract Facile ionic mobility within host frameworks is crucial to the design of high-energy-density batteries with high-power-densities, where migration barrier (E m ) governing factor. Here, we assess accuracy and computational performance generalized gradient approximation (GGA), strongly constrained appropriately normed (SCAN), their Hubbard U corrections, GGA+ SCAN+ , density functional t...

By adopting a divide-and-conquer strategy, subsystem-DFT (sDFT) can dramatically reduce the computational cost of large-scale electronic structure calculations. The key ingredients sDFT are nonadditive kinetic energy and exchange-correlation functionals which dominate it's accuracy. Even though, semilocal find broad range applications, their accuracy is somewhat limited especially for those sys...

Lithium iron orthosilicate (Li2FeSiO4) with Pmn21 space group is theoritically investigated as a chathode material of Li-ion batteries using density functional theory (DFT) calculations. PBE-GGA (+USIC), WC-GGA, L(S)DA (+USIC) and mBJ+LDA(GGA) methods under spin-polarization ferromagnetic (FM) and anti-ferromagnetic (AFM) procedure are used to investigate the material properties, includin...

We present a database of 21 bond dissociation energies for breaking metal-ligand bonds. The molecules in the metal-ligand bond energy database are AgH, CoH, CoO+, CoOH+, CrCH3+, CuOH2+, FeH, Fe(CO)5, FeO, FeS, LiCl, LiO, MgO, MnCH3NiCH2+, Ni(CO)4, RhC, VCO+, VO, and VS. We have also created databases of metal-ligand bond lengths and atomic ionization potentials. The molecules used for bond leng...

Abstract Computational materials discovery efforts are enabled by large databases of properties derived from high-throughput density functional theory (DFT), which now contain millions calculations at the generalized gradient approximation (GGA) level theory. It is feasible to carry out using more accurate methods, such as meta-GGA DFT; however recomputing an entire database with a higher-fidel...

DFT reactivity descriptors, the ultraviolet–visible spectra and hydrolysis mechanism of three cationic dyes [Malachite Green (MG), Brilliant (BG) Ethyl (EG)] are performed with several exchange–correlation functional (global GGA, hybrids range-separated). Using time-dependent density theory, theoretical absorption obtained obey trend for λmax: GGA > hybrid range-separated functional. Thanks to ...