In a previous contribution (Mol. Phys. 103, xxxx, 2005), we established the suitability of density functional theory (DFT) for the calculation of molecular anharmonic force fields. In the present work, we have assessed a wide variety of basis sets and exchange-correlation functionals for harmonic and fundamental frequencies, equilibrium and ground-state rotational constants, and thermodynamic f...

The objective of this meta-analysis is to compare hybrid surgery (HS) and cervical discectomy and fusion (ACDF) for multilevel cervical degenerative disc diseases (DDD). Systematic searches of all published studies through March 2015 were identified from Cochrane Library, Medline, PubMed, Embase, ScienceDirect, CNKI, WANFANG DATA and CQVIP. Randomized controlled trials (RCTs) and non-RCTs invol...

We have computed consistent benchmark potential energy surfaces (PESs) for the anti-E2, syn-E2, and SN2 pathways of X(-) + CH3CH2X with X = F and Cl. This benchmark has been used to evaluate the performance of 31 popular density functionals, covering local-density approximation, generalized gradient approximation (GGA), meta-GGA, and hybrid density-functional theory (DFT). The ab initio benchma...

The adsorption of small molecules such as NO or CO on surfaces of magnetic oxides containing transition metals is difficult to model by current density functional approximations. Two such oxides are NiO(100) and Ni-doped MgO(100). Here we compare the results of a theoretical model of the Ni-doped MgO(100) surface with experimental results on NiO(100), which introduces some uncertainty into a qu...

In this research, a study was carried out to exploit the hybrid schemes combining two classical local search techniques i.e. Nelder–Mead simplex search method and bidirectional random optimization with two metaheuristic methods i.e. the shuffled frog leaping and the shuffled complex evolution, respectively. In this hybrid methodology, each subset of meta-heuristic algorithms is improved by a hy...

Abstract We discuss the crystal, electronic, and magnetic structures of La 2− x Sr CuO 4 (LSCO) for = 0.0 0.25 employing 13 density functional approximations, representing local, semi-local, hybrid exchange-correlation approximations within Perdew–Schmidt hierarchy. The meta-generalized gradient approximation (meta-GGA) class functionals is found to perform well in capturing key properties LSCO...

Techniques that combine myopic problem specific methods and a meta-strategy, which guides the search out of local optimum, are currently providing the best results. Such hybrid methods are known as iterated local search algorithms or meta-heuristics. Despite the good results achieved by these methods the inability of many current meta-heuristics to provide a wide exploration of the search space...

This paper presents a new framework for autonomous agents that is based on the concept of anticipatory systems. It is a hybrid approach that synthesizes low-level reactive behavior and high-level symbolic reasoning. According to this framework, an agent, i.e. an anticipatory agent, consists of three main entities: a reactive system, a world model, and a meta-level component. The world model sho...

This paper propose an integrated intelligent approach to enhancing process diagnosis automation (IIPD). A parallel hierarchical architecture is developed for IIPD, where various subsystems are coordinated by a meta-system. As the kernel of IIPD, the meta-system is endowed with a better understanding of diagnostic problem-solving and aims at large scale knowledge integration. Subsystems include ...