Density functional theory(DFT) and Hartree-Fock(HF) calculations are reported for the family of transition metal fluorides ScF3, TiF4, VF5, and CrF6. Both HF and the local-density-aproximation (LDA) yield excellent agreement with experimental bond lengths, while the B-LYP gradient-corrected density functional gives bond lengths 0.04 − 0.05 Å too long. An investigation of various combinations of...

The pace of on-going climate change calls for reliable plant biodiversity scenarios. Traditional dynamic vegetation models use plant functional types that are summarized to such an extent that they become meaningless for biodiversity scenarios. Hybrid dynamic vegetation models of intermediate complexity (hybrid-DVMs) have recently been developed to address this issue. These models, at the cross...

We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition of the electron-electron interaction. This gives a straightforward extension of the usual hybrid approximations by essentially adding a fraction λ of exact static correlation in...

This is a summary of the design ofHydra, a language prototype for Functional Hybrid Modeling. Hydra is used for non-causal modeling specifications, and based on first-class signal relations, complex systems can be composed by components in a functional way. Reactivity is introduced in Hydra to handle event and discontinuity in such hybrid systems. The experience in studying the semantics and im...

Hybrid single crystals consisting of an organic surfactant and an inorganic moiety are promising functional materials. Layered crystals composed from alternate inorganic and surfactant layers are obtained by the template effect of long alkyl chain moiety. The composition, crystal packing, and molecular arrangement of the hybrid single crystals are controllable by changing the inorganic constitu...

In a companion paper (Nonlinear Impulsive Dynamical Systems. Part I: Stability and Dissipativity) Lyapunov and invariant set stability theorems and dissipativity theory were developed for non-linear impulsive dynamical systems. In this paper we build on these results to develop general stability criteria for feedback interconnections of non-linear impulsive systems. In addition, a uni®ed framew...

We introduce the hybrid functional HSEsol. It is based on PBEsol, a revised Perdew-Burke-Ernzerhof functional, designed to yield accurate equilibrium properties for solids and their surfaces. We present lattice constants, bulk moduli, atomization energies, heats of formation, and band gaps for extended systems, as well as atomization energies for the molecular G2-1 test set. Compared to HSE, si...

We present the results of calculations on bulk transition metals Rh, Pd, and Pt using the screened hybrid functional YS-PBE0 [F. Tran and P. Blaha, Phys. Rev. B 83, 235118 (2011)]. The results for the equilibrium geometry are compared with those obtained from (semi)local functionals, namely, the local density approximation and the generalized gradient approximation PBE of Perdew et al. [J. P. P...

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...

The fast development of next generation sequencing (NGS) has dramatically increased the application of metagenomics in various aspects. Functional annotation is a major step in the metagenomics studies. Fast annotation of functional genes has been a challenge because of the deluge of NGS data and expanding databases. A hybrid annotation pipeline proposed previously for taxonomic assignments was...