The charge density of urea from synchrotron diffraction data
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The mechanism of solvation and stabilization of palladium nanoparticles in the 1,3-dimethylimidazolium tetrafluoroborate ionic liquid (IL) has been studied using a combination of density functional theory and molecular dynamics (MD) simulations-with hybrid ...
Using time-and angle-resolved photoemission spectroscopy with selective near-and midinfrared photon excitations, we investigate the femtosecond dynamics of the charge density wave ( CDW) phase in 1T-TiSe2 as well as the dynamics of CDW fluctuations at 240 ...
The water exchange reaction on Co(NH3)(5)OH23+ was investigated with various density functionals and basis sets. A Gibbs activation energy (Delta G(double dagger)) agreeing with experiment was obtained with the long-range-corrected functionals omega B97X-D ...
The widespread popularity of density functional theory has given rise to an extensive range of dedicated codes for predicting molecular and crystalline properties. However, each code implements the formalism in a different way, raising questions about the ...
American Association for the Advancement of Science2016
We highlight the emergence of metallic states in two-dimensional transition-metal-dichalcogenide nanostructures nanoribbons, islands, and inversion domain boundaries as a widespread and universal phenomenon driven by the polar discontinuities occurring at ...
The spatial volume occupied by an atom depends on its electronic density. Although this density can only be evaluated exactly for hydrogen-like atoms, there are many excellent algorithms and packages to calculate it numerically for other materials. Three-d ...
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 ...
Density functional theory (DFT) is an approach to overcome the intractability of interacting quantum mechanical many-body problems: DFT recasts an interacting many-body equation into a set of self-consistent noninteracting single-particle equations, the so ...
Low-dimensional electron systems, as realized in layered materials, often tend to spontaneously break the symmetry of the underlying nuclear lattice by forming so-called density waves(1); a state of matter that at present attracts enormous attention(2-6). ...
We study a multimarginal optimal transportation problem in one dimension. For a symmetric, repulsive cost function, we show that, given a minimizing transport plan, its symmetrization is induced by a cyclical map, and that the symmetric optimal plan is uni ...
