The properties of MnO have been calculated using generalised gradient approximation (GGA-) and hybrid (h-) density functional theory (DFT), specifically variants of the popular PBE and PBESol exchange–correlation functionals. The GGA approaches are shown to be poor at reproducing experimental magnetic coupling constants and rhombohedral structural distortions, with the PBESol functional perform...

We have performed density functional calculations using a range of local and semi-local as well as hybrid density functional approximations of the structure and elastic constants of 18 semiconductors and insulators. We find that most of the approximations have a very small error in the lattice constants, of the order of 1%, while the errors in the elastic constants and bulk modulus are much lar...

A systematic hybrid density functional theory study on the electronic and vibrational properties of MxCoO2 compounds with M = Li, Na x 0,0.5,1 is reported. The used DFT-PBE0 method describes structural parameters studied well in comparison to experimental data. All magnetic species are treated as ferromagnets Co(IV) atoms possess a moment 1.2 μB. At 0 K, CoO 2 favors monoclinic structure very c...

Performing high accuracy hybrid functional calculations for condensed matter systems containing a large number of atoms is at present computationally very demanding – when not out of reach – if high quality basis sets are used. We present a highly efficient multiple GPU implementation of the exact exchange operator which allows hybrid functional density-functional theory calculations with syste...

Titanium dioxide (TiO2) and zinc oxide (ZnO) are among the most used catalysts in photodegradation. Paracetamol salicylic acid widely as pharmaceutical drugs. We found that paracetamol is less susceptible to photodegradation compared acid. From a chemical perspective, this was not expected since more vulnerable oxidation. Aiming comprehension of phenomenon, studies were performed comparing effi...

in this work, we dissect the performance of  two modern perdew-burke-ernzerhof (pbe)-based double-hybrid (dh) density functionals to predict the isotropic and anisotropic polarizabilities of water nanoclusters (h2o)n [n = 2-6]. the considered models include the cubic integrand (ci) and quadratic integrand (qi) functions as well as the spin-opposite-scaled (sos) scheme for perturbative correlati...

In Table S1, the computational estimates are obtained as follows. The reactant and product molecular configurations are first relaxed separately at the PBE+vdW level of theory [1], using the all-electron program package FHI-aims [2]. We used tight settings for the numeric atom centered orbitals basis sets and integration grids, as explained in Ref. [2]. Following relaxation, the complex geometr...

We have investigated the dispersion interaction in hydrogen chain models via density functional theory-based symmetry-adapted perturbation theory using the asymptotically corrected PBE0 energy functional. The quasimetallic and the insulating prototype systems were chosen to be hydrogen chains with equally and alternately spaced H(2) units, respectively. The dependence of the dispersion energy o...

We use a combination of conventional density functional theory (DFT) and post-DFT methods, which include the local density approximation plus Hubbard U (LDA + U ), PBE0, and self-consistent GW, to study the electronic properties of Ni-substituted PbTiO3 (Ni-PTO) solid solutions. We find that LDA calculations yield unreasonable band structures, especially for Ni-PTO solid solutions that contain ...

A translationally invariant form ulation ofthe Hartree-Fock (HF) -point approxim ation is presented.Thisform ulation isachieved through introduction oftheM inim um Im ageConvention (M IC) atthe levelofprim itive two-electron integrals,and im plem ented in a periodic version ofthe O NX algorithm [J.Chem .Phys,106 9708 (1997)]for linear scaling com putation ofthe exchange m atrix.Convergence ofth...