Lightweight description logics and branching time: a troublesome marriage

We study branching-time temporal description logics (BTDLs) based on the temporal logic CTL in the presence of rigid (time-invariant) roles and general TBoxes. There is evidence that, if full CTL is combined with the classical ALC in this way, reasoning becomes undecidable. In this paper, we begin by substantiating this claim, establishing undecidability for a fragment of this combination. In view of this negative result, we then investigate BTDLs that emerge from combining fragments of CTL with lightweight DLs from the EL and DL-Lite families. We show that even rather inexpressive BTDLs based on EL exhibit very high complexity. Most notably, we identify two convex fragments which are undecidable and hard for non-elementary time, respectively. For BTDLs based on DL-LiteN bool, we obtain tight complexity bounds that range from PSPACE to EXPTIME

First-Order Rewritability and Complexity of Two-Dimensional Temporal Ontology-Mediated Queries

Aiming at ontology-based data access to temporal data, we design two-dimensional temporal ontology and query languages by combining logics from the (extended) DL-Lite family with linear temporal logic LTL over discrete time (Z,<). Our main concern is first-order rewritability of ontology-mediated queries (OMQs) that consist of a 2D ontology and a positive temporal instance query. Our target languages for FO-rewritings are two-sorted FO(<) - first-order logic with sorts for time instants ordered by the built-in precedence relation < and for the domain of individuals - its extension FOE with the standard congruence predicates t \equiv 0 mod n, for any fixed n > 1, and FO(RPR) that admits relational primitive recursion. In terms of circuit complexity, FOE- and FO(RPR)-rewritability guarantee answering OMQs in uniform AC0 and NC1, respectively. We proceed in three steps. First, we define a hierarchy of 2D DL-Lite/LTL ontology languages and investigate the FO-rewritability of OMQs with atomic queries by constructing projections onto 1D LTL OMQs and employing recent results on the FO-rewritability of propositional LTL OMQs. As the projections involve deciding consistency of ontologies and data, we also consider the consistency problem for our languages. While the undecidability of consistency for 2D ontology languages with expressive Boolean role inclusions might be expected, we also show that, rather surprisingly, the restriction to Krom and Horn role inclusions leads to decidability (and ExpSpace-completeness), even if one admits full Booleans on concepts. As a final step, we lift some of the rewritability results for atomic OMQs to OMQs with expressive positive temporal instance queries. The lifting results are based on an in-depth study of the canonical models and only concern Horn ontologies

When are description logic knowledge bases indistinguishable?

Deciding inseparability of description logic knowledge bases (KBs) with respect to conjunctive queries is fundamental for many KB engineering and maintenance tasks including versioning, module extraction, knowledge exchange and forgetting. We study the combined and data complexity of this inseparability problem for fragments of Horn-ALCHI, including the description logics underpinning OWL 2 QL and OWL 2 EL

CheMPS2: a free open-source spin-adapted implementation of the density matrix renormalization group for ab initio quantum chemistry

The density matrix renormalization group (DMRG) has become an indispensable numerical tool to find exact eigenstates of finite-size quantum systems with strong correlation. In the fields of condensed matter, nuclear structure and molecular electronic structure, it has significantly extended the system sizes that can be handled compared to full configuration interaction, without losing numerical accuracy. For quantum chemistry (QC), the most efficient implementations of DMRG require the incorporation of particle number, spin and point group symmetries in the underlying matrix product state (MPS) ansatz, as well as the use of so-called complementary operators. The symmetries introduce a sparse block structure in the MPS ansatz and in the intermediary contracted tensors. If a symmetry is non-abelian, the Wigner-Eckart theorem allows to factorize a tensor into a Clebsch-Gordan coefficient and a reduced tensor. In addition, the fermion signs have to be carefully tracked. Because of these challenges, implementing DMRG efficiently for QC is not straightforward. Efficient and freely available implementations are therefore highly desired. In this work we present CheMPS2, our free open-source spin-adapted implementation of DMRG for ab initio QC. Around CheMPS2, we have implemented the augmented Hessian Newton-Raphson complete active space self-consistent field method, with exact Hessian. The bond dissociation curves of the 12 lowest states of the carbon dimer were obtained at the DMRG(28 orbitals, 12 electrons, D$_{\mathsf{SU(2)}}$=2500)/cc-pVDZ level of theory. The contribution of $1s$ core correlation to the $X^1\Sigma_g^+$ bond dissociation curve of the carbon dimer was estimated by comparing energies at the DMRG(36o, 12e, D$_{\mathsf{SU(2)}}$=2500)/cc-pCVDZ and DMRG-SCF(34o, 8e, D$_{\mathsf{SU(2)}}$=2500)/cc-pCVDZ levels of theory.Comment: 16 pages, 13 figure