Related papers: Density Functionals for Hydrogen Storage: Defining…
Using conceptually and procedurally consistent density functional theory (DFT) calculations with an advanced meta-GGA exchange-correlation functional in ab initio molecular dynamics simulations, we determine the insulator-metal transition…
Double hybrid density functional theory arguably sits on the seamline between wavefunction methods and DFT: it represents a special case of Rung 5 on the "Jacobs Ladder" of John P. Perdew. For large and chemically diverse benchmarks such as…
Finding the possible stopping sites for muons inside a crystalline sample is a key problem of muon spectroscopy. In a previous work, we suggested a computational approach to this problem, using Density Functional Theory software in…
By applying density functional theory (DFT) and ab-initio molecular dynamics (AIMD) simulations, we predict the ultrahigh hydrogen storage capacity of K and Ca decorated single-layer biphenylene sheet (BPS). We have kept various alkali and…
A new density functional theory (DFT) exchange-correlation functional for the exploration of reaction mechanisms is proposed. This new functional, denoted BMK (Boese-Martin for Kinetics), has an accuracy in the 2 kcal/mol range for…
Two hybrid van der Waals density functionals (vdW-DFs) are constructed using 25%, Fock exchange with i) the consistent-exchange vdW-DF-cx functional and ii) with the vdW-DF2 functional. The ability to describe covalent and non-covalent…
We propose a second version of the van der Waals density functional (vdW-DF2) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)], employing a more accurate semilocal exchange functional and the use of a large-N asymptote gradient…
A binary quenched-annealed hard core mixture is considered in one dimension in order to model fluid adsorbates in narrow channels filled with a random matrix. Two different density functional approaches are employed to calculate adsorbate…
The extent of hydrogen coverage of the Si(001)c(4x2) surface in the presence of hydrogen gas has been studied with dispersion corrected density functional theory. Electronic energy contributions are well described using a hybrid functional.…
We present a rigorous framework that combines single-particle Green's function theory with density functional theory based on a separation of electron-electron interactions into short-range and long-range components. Short-range…
A practical method for finding free energy barriers for transitions in high-dimensional classical and quantum systems is presented and used to calculate the dissociative sticking probability of H2 on a metal surface within transition state…
We have performed a thorough computational study to assess the accuracy of density functional theory (DFT) methods in describing the interactions of CO2 with model alkali-earth-metal (AEM, Ca and Li) decorated carbon structures, namely…
A very popular ab-initio scheme to calculate electronic properties in solids is the use of hybrid functionals in density functional theory (DFT) that mixes a portion of Fock exchange with DFT functionals. In spite of their success, a major…
Due to their versatile composition and customizable properties, A$_2$BC Heusler alloys have found applications in magnetic refrigeration, magnetic shape memory effects, permanent magnets, and spintronic devices. The discovery of…
The global commitment to achieve net-zero has led to increasing investment towards the production and usage of green hydrogen (H2).However, the massive quantity needed to match future demand will require new storage facilities. Underground…
Exact exchange contributions are known to crucially affect electronic states, which in turn govern covalent bond formation and breaking in chemical species. Empirically averaging the exact exchange admixture over compositional degrees of…
At ambient pressure tin transforms from its ground-state semi-metal $\alpha$-Sn (diamond structure) phase to the compact metallic $\beta$-Sn phase at 13$^\circ$C (286K). There may be a further transition to the simple hexagonal $\gamma$-Sn…
The storage of hydrogen gas (H$_2$) has presented a significant challenge that has hindered its use as a fuel source for transportation. To meet the Department of Energy's ambitious goals of achieving $50$ g L$^{-1}$ volumetric and $6.5$ wt…
By employing the state-of-the-art density functional theory, we report the hydrogen storage capability of yttrium decorated C$_{24}$ fullerene. Single Y atom attached on C$_{24}$ fullerene can reversibly adsorb a maximum number of 6 H$_2$…
Materials databases built from calculations based on density functional approximations play an important role in the discovery of materials with improved properties. Most databases thus constructed rely on the generalized gradient…