Density-functional approximations developed in the past decade necessitate the use of quadrature grids that are far more dense than those required to integrate older generations of functionals. This category of difficult-to-integrate functionals includes meta-generalized gradient approximations, which depend on orbital gradients and/or the Laplacian of the density, as well as functionals based ...

We compare dispersion and induction interactions for noble gas dimers and for Ne, methane, and 2-butyne with HF and LiF using a variety of functionals (including some specifically parameterized to evaluate dispersion interactions) with ab initio methods including CCSD(T) and MP2. We see that inductive interactions tend to enhance dispersion and may be accompanied by charge-transfer. We show tha...

Finite-temperature density functional theory requires representations for the internal energy, entropy, and free energy as functionals of the local density field. A central formal difficulty for an orbital-free representation is the construction of the corresponding functionals for noninteracting particles in an arbitrary external potential. That problem is posed here in the context of the equi...

Noncovalent interactions drive the self-assembly of weakly interacting molecular systems to form supramolecular aggregates, which play a major role in nanotechnology and biochemistry. In this work, we present a thorough assessment of the performance of different double-hybrid density functionals (PBE0-DH-NL, revPBE0-DH-NL, B2PLYP-NL, and TPSS0-DH-NL), as well as their parent hybrid and (meta)GG...

This paper presents a novel modeling technique and develops an interactive algorithm that facilitates the automatic determination of non-uniform knot vectors as well as other control variables for NURBS curves and surfaces through the unified methodology of energy minimization, variational principle, and numerical techniques. NURBS have become a de facto industry-standard primarily because of t...

Second order Møller-Plesset perturbation theory at the complete basis set limit and diffusion quantum Monte Carlo are used to examine several low energy isomers of the water hexamer. Both approaches predict the so-called prism to be the lowest energy isomer, followed by cage, book, and cyclic isomers. The energies of the four isomers are very similar, all being within 10-15 meV/H(2)O. These ref...

in this paper, under appropriate oscillating behaviours of the nonlinear term, we prove some multiplicity results for a class of nonlinear fractional equations. these problems have a variational structure and we find three solutions for them by exploiting an abstract result for smooth functionals defined on a reflexive banach space. to make the nonlinear methods work, some careful analysis of t...

algebraic frames are generalizations of fourier transforms on locally compact abelian groups in the sense that the family of vectors forming the frame are replaced by a family of unbounded linear functionals. the paper studies the indexing measure space of the algebraic frames; as the investigation narrows down to the class of lower semiframes, more relations are revealed between the discret...

We show that convex lower semicontinuous functionals deened on functions of bounded variation are characterized by their minima, and we prove a derivation formula which allows an integral representation of such functionals. Applications to relaxation and homogenization are given.

in this paper, a fuzzy version of the analytic form of hahn-banachextension theorem is given. as application, the hahn-banach theorem for$r$-fuzzy bounded linear functionals on $r$-fuzzy normedlinear spaces is obtained.