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...

We study the electronic structure of black phosphorus by combining state-of-the-art density functional theory, multiple scattering calculations and electron energy loss spectroscopy. The hybrid functionals HSE03 and PBE0 are tested to investigate whether they give an improved description compared to the more traditional PZ-LDA and PBE-GGA functionals. These calculations are compared with invest...

Some theoretical properties were analyzed and compared with the experimental data for Tamoxifen molecule, a drug commonly used as complementary therapy for breast cancer. The molecular structure and some chemical reactivity parameters were calculated through Density Functional Theory using different functionals, including B3LYP, PBE0, PBEPBE, TPSS, TPSSh and the M05 and M06 density functionals ...

A detailed analysis of the selected DFT functionals for the calculations of interaction-induced dipole moment, polarizability and first-order hyperpolarizability has been carried out. The hydrogen-bonded model chains consisting of HF, H(2)CO and H(3)N molecules have been chosen as a case study. The calculations of the components of the static electric properties using the diffuse Dunning's basi...