Lifting QBF Resolution Calculi to DQBF

We examine the existing resolution systems for quantified Boolean formulas (QBF) and answer the question which of these calculi can be lifted to the more powerful Dependency QBFs (DQBF). An interesting picture emerges: While for QBF we have the strict chain of proof systems Q-Res < IR-calc < IRM-calc, the situation is quite different in DQBF. Q-Res and likewise universal resolution are too weak: they are not complete. IR-calc has the right strength: it is sound and complete. IRM-calc is too strong: it is not sound any more, and the same applies to long-distance resolution. Conceptually, we use the relation of DQBF to EPR and explain our new DQBF calculus based on IR-calc as a subsystem of first-order resolutio

Building Strategies into QBF Proofs

Strategy extraction is of great importance for quantified Boolean formulas (QBF), both in solving and proof complexity. So far in the QBF literature, strategy extraction has been algorithmically performed from proofs. Here we devise the first QBF system where (partial) strategies are built into the proof and are piecewise constructed by simple operations along with the derivation. This has several advantages: (1) lines of our calculus have a clear semantic meaning as they are accompanied by semantic objects; (2) partial strategies are represented succinctly (in contrast to some previous approaches); (3) our calculus has strategy extraction by design; and (4) the partial strategies allow new sound inference steps which are disallowed in previous central QBF calculi such as Q-Resolution and long-distance Q-Resolution. The last item (4) allows us to show an exponential separation between our new system and the previously studied reductionless long-distance resolution calculus. Our approach also naturally lifts to dependency QBFs (DQBF), where it yields the first sound and complete CDCL-style calculus for DQBF, thus opening future avenues into CDCL-based DQBF solving

Incremental QBF Solving

We consider the problem of incrementally solving a sequence of quantified Boolean formulae (QBF). Incremental solving aims at using information learned from one formula in the process of solving the next formulae in the sequence. Based on a general overview of the problem and related challenges, we present an approach to incremental QBF solving which is application-independent and hence applicable to QBF encodings of arbitrary problems. We implemented this approach in our incremental search-based QBF solver DepQBF and report on implementation details. Experimental results illustrate the potential benefits of incremental solving in QBF-based workflows.Comment: revision (camera-ready, to appear in the proceedings of CP 2014, LNCS, Springer

Hot Pressing of Ho2O3 and Dy2O3 Based Magneto-Optical Ceramics

The paper presents results of a research on fabrication of magneto-optical ceramics based on Ho2O3 and Dy2O3 sesquioxides. The ceramics were made by hot pressing of powders prepared by self-propagating high-temperature synthesis. The methods and modes of the powder treatment developed made it possible to significantly increase the thickness of the ceramics without deterioration in optical quality in comparison with the samples obtained by vacuum sintering. The characteristics of the ceramics, such as transmission spectrum, thermal conductivity, linear thermal expansion coefficient, microhardness, elastic modulus, and crack resistance have been investigated. © 2021 The Author(s).The study was funded by the Russian Science Foundation, research project No. 18-13-00355, https://rscf.ru/en/project/18-13-00355

Accurate ab initio spin densities

We present an approach for the calculation of spin density distributions for molecules that require very large active spaces for a qualitatively correct description of their electronic structure. Our approach is based on the density-matrix renormalization group (DMRG) algorithm to calculate the spin density matrix elements as basic quantity for the spatially resolved spin density distribution. The spin density matrix elements are directly determined from the second-quantized elementary operators optimized by the DMRG algorithm. As an analytic convergence criterion for the spin density distribution, we employ our recently developed sampling-reconstruction scheme [J. Chem. Phys. 2011, 134, 224101] to build an accurate complete-active-space configuration-interaction (CASCI) wave function from the optimized matrix product states. The spin density matrix elements can then also be determined as an expectation value employing the reconstructed wave function expansion. Furthermore, the explicit reconstruction of a CASCI-type wave function provides insights into chemically interesting features of the molecule under study such as the distribution of $\alpha$- and $\beta$-electrons in terms of Slater determinants, CI coefficients, and natural orbitals. The methodology is applied to an iron nitrosyl complex which we have identified as a challenging system for standard approaches [J. Chem. Theory Comput. 2011, 7, 2740].Comment: 37 pages, 13 figure

Population of isomers in decay of the giant dipole resonance

The value of an isomeric ratio (IR) in N=81 isotones ($^{137}$Ba, $^{139}$Ce, $^{141}$Nd and $^{143}$Sm) is studied by means of the ($\gamma, n)$ reaction. This quantity measures a probability to populate the isomeric state in respect to the ground state population. In ($\gamma, n)$ reactions, the giant dipole resonance (GDR) is excited and after its decay by a neutron emission, the nucleus has an excitation energy of a few MeV. The forthcoming $\gamma$ decay by direct or cascade transitions deexcites the nucleus into an isomeric or ground state. It has been observed experimentally that the IR for $^{137}$Ba and $^{139}$Ce equals about 0.13 while in two heavier isotones it is even less than half the size. To explain this effect, the structure of the excited states in the energy region up to 6.5 MeV has been calculated within the Quasiparticle Phonon Model. Many states are found connected to the ground and isomeric states by $E1$, $E2$ and $M1$ transitions. The single-particle component of the wave function is responsible for the large values of the transitions. The calculated value of the isomeric ratio is in very good agreement with the experimental data for all isotones. A slightly different value of maximum energy with which the nuclei rest after neutron decay of the GDR is responsible for the reported effect of the A-dependence of the IR.Comment: 16 pages, 4 Fig

Entanglement Measures for Single- and Multi-Reference Correlation Effects

Electron correlation effects are essential for an accurate ab initio description of molecules. A quantitative a priori knowledge of the single- or multi-reference nature of electronic structures as well as of the dominant contributions to the correlation energy can facilitate the decision regarding the optimum quantum chemical method of choice. We propose concepts from quantum information theory as orbital entanglement measures that allow us to evaluate the single- and multi-reference character of any molecular structure in a given orbital basis set. By studying these measures we can detect possible artifacts of small active spaces.Comment: 14 pages, 4 figure

Polyamines and eIF5A Hypusination Modulate Mitochondrial Respiration and Macrophage Activation

How cells adapt metabolism to meet demands is an active area of interest across biology. Among a broad range of functions, the polyamine spermidine is needed to hypusinate the translation factor eukaryotic initiation factor 5A (eIF5A). We show here that hypusinated eIF5A (eIF5AH) promotes the efficient expression of a subset of mitochondrial proteins involved in the TCA cycle and oxidative phosphorylation (OXPHOS). Several of these proteins have mitochondrial targeting sequences (MTSs) that in part confer an increased dependency on eIF5AH. In macrophages, metabolic switching between OXPHOS and glycolysis supports divergent functional fates stimulated by activation signals. In these cells, hypusination of eIF5A appears to be dynamically regulated after activation. Using in vivo and in vitro models, we show that acute inhibition of this pathway blunts OXPHOS-dependent alternative activation, while leaving aerobic glycolysis-dependent classical activation intact. These results might have implications for therapeutically controlling macrophage activation by targeting the polyamine-eIF5A-hypusine axis

Fabrication, microstructure and optical characterizations of holmium oxide (Ho2O3) transparent ceramics

Ho2O3 transparent ceramics were fabricated by vacuum pre-sintering combined with hot isostatic pressing (HIP) post-treatment at relatively low temperature from high-purity Ho2O3 powder calcined at 1000 °C for 4 h. The optimal Ho2O3 ceramic sample prepared by vacuum pre-sintering at 1250 °C and HIP post-treating at 1450 °C has a dense microstructure with average grain size of 0.77 μm, and the in-line transmittances reach 80.7 % at 1550 nm and 76.7 % at 1064 nm. The effect of air annealing on the optical quality of Ho2O3 ceramics was studied, and the existence of compressed pores in the HIP-ed Ho2O3 ceramics was confirmed. The Verdet constants of Ho2O3 ceramics were measured to be -47.4 rad/(T m at 1064 nm and -15.4 rad/(T m at 1561 nm. High transmittance and large Verdet constant in the wavelength regions 1–1.07 μm, 1.3–1.5 μm make Ho2O3 transparent ceramics promising for magneto-optical devices for lasers based on Yb-, Nd-doped materials and telecom lasers. © 2020 Elsevier Ltd19-52-53014; Chinese Academy of Sciences, CAS: QYZDB-SSW-JSC022; Russian Science Foundation, RSF: 18-13-00355; National Key Research and Development Program of China, NKRDPC: 2017YFB0310500This work was supported by the National Key R&D Program of China (Grant No. 2017YFB0310500 ), the Special Exchange Program of Chinese Academy of Sciences (Plan B) , the key research project of the frontier science of the Chinese Academy of Sciences (No. QYZDB-SSW-JSC022 ), partially by the Research Project of the Russian Science Foundation (No. 18-13-00355 ) and Verdet constant measurements was done under NSFC-RFBR Cooperative Research Projects Grant 19-52-53014

The prognostic value of the suPARnostic® ELISA in HIV-1 infected individuals is not affected by uPAR promoter polymorphisms

<p>Abstract</p> <p>Background</p> <p>High blood levels of soluble urokinase Plasminogen Activator Receptor (suPAR) are associated with poor outcomes in human immunodeficiency-1 (HIV-1) infected individuals. Research on the clinical value of suPAR in HIV-1 infection led to the development of the suPARnostic^®assay for commercial use in 2006. The aim of this study was to: 1) Evaluate the prognostic value of the new suPARnostic^®assay and 2) Determine whether polymorphisms in the active promoter of uPAR influences survival and/or suPAR values in HIV-1 patients who are antiretroviral therapy (ART) naive.</p> <p>Methods</p> <p>DNA samples were collected retrospectively from 145 Danes infected with HIV-1 with known seroconversion times. In addition, plasma was collected retrospectively from 81 of these participants for use in the suPAR analysis. Survival was analysed using Kaplan Meier analysis.</p> <p>Results</p> <p>Survival was strongly correlated to suPAR levels (p < 0.001). Levels at or above 6 ng/ml were associated with death in 13 of 27 patients within a two-years period; whereas only one of 54 patients with suPAR levels below 6 ng/ml died during this period. We identified two common uPAR promoter polymorphisms: a G to A transition at -118 and an A to G transition at -465 comparative to the transcription start site. These promoter transitions influenced neither suPAR levels nor patient survival.</p> <p>Conclusion</p> <p>Plasma suPAR levels, as measured by the suPARnostic^®assay, were strongly predictive of survival in ART-naïve HIV-1 infected patients. Furthermore, plasma suPAR levels were not influenced by uPAR promoter polymorphisms.</p