The Cost of Improving the Precision of the Variational Quantum Eigensolver for Quantum Chemistry

New approaches into computational quantum chemistry can be developed through the use of quantum computing. While universal, fault-tolerant quantum computers are still not available, and we want to utilize today’s noisy quantum processors. One of their flagship applications is the variational quantum eigensolver (VQE)—an algorithm for calculating the minimum energy of a physical Hamiltonian. In this study, we investigate how various types of errors affect the VQE and how to efficiently use the available resources to produce precise computational results. We utilize a simulator of a noisy quantum device, an exact statevector simulator, and physical quantum hardware to study the VQE algorithm for molecular hydrogen. We find that the optimal method of running the hybrid classical-quantum optimization is to: (i) allow some noise in intermediate energy evaluations, using fewer shots per step and fewer optimization iterations, but ensure a high final readout precision; (ii) emphasize efficient problem encoding and ansatz parametrization; and (iii) run all experiments within a short time-frame, avoiding parameter drift with time. Nevertheless, current publicly available quantum resources are still very noisy and scarce/expensive, and even when using them efficiently, it is quite difficult to perform trustworthy calculations of molecular energies.

Paleoenvironmental insights from the deposition and diagenesis of Aptian pre-salt magnesium silicates from the Lula Field, Santos Basin, Brazil

ABSTRACT Since the discovery of giant Aptian pre-salt reservoirs in Brazilian margin basins, the study of lacustrine carbonates has drawn great attention from the scientific community. Comparatively, minor attention was given to the characterization and genesis of the Mg-silicates (e.g., stevensite, kerolite) which are commonly associated with these carbonates. A systematic petrological study was performed in the Aptian Barra Velha Formation (BVF) within distinct structural compartments of the giant Lula Field in the Santos Basin, in order to recognize the patterns of primary formation and diagenetic alteration of these Mg-silicates. Mg-silicates occur as peloids, ooids, intraclasts, and fine-grained laminated deposits, either mixed in variable proportions with other particles, such as carbonate bioclasts and volcanic rock fragments, or constituting specific intrabasinal deposits. In the BVF interval, clay peloids and laminated deposits are associated with spherulitic and fascicular calcite aggregates, as substrate and hosts for these precipitates. Ooids are interpreted as formed at the sediment–water interface by the nucleation of concentric envelopes on the surface of particles (heterogeneous nucleation), through repeated rolling under gentle wave and current action. Laminated deposits, interpreted as precipitated directly from the water column (homogeneous nucleation) in highly supersaturated and low-hydrodynamic-energy environments, constitute extensive deposits in the BVF. Peloids were probably formed in intermediate energy conditions. Some ooidal arenites show porosity from the dehydration and contraction, and/or the dissolution of ooids. In some rocks, these pores are filled with fibrous calcite, while the remaining Mg-silicates are replaced by dolomite, calcite, or silica. A similar diagenetic pattern occurs in the laminated deposits, where magnesite and dolomite fill shrinkage pores formed along their characteristic wavy laminae. Owing to their elevated solubility, most of the Mg-silicates were dissolved, or intensely replaced by calcite, dolomite, or silica. The detailed petrologic analysis indicates that the original volumes of Mg-silicates were substantially larger, and that their deposition was widespread in the basin, including on structurally high areas. The types and intensity of diagenetic alteration of the Mg-silicate deposits are distinct for each structural compartment, being more intense towards the highs and closer to the overlying evaporites, which imposed a strong influence on reservoir quality.

Fractional and composite excitations of antiferromagnetic quantum spin trimer chains

Using quantum Monte Carlo, exact diagonalization, and perturbation theory, we study the spectrum of the S = 1/2 antiferromagnetic Heisenberg trimer chain by varying the ratio g = J2/J1 of the intertrimer and intratrimer coupling strengths. The doublet ground states of trimers form effective interacting S = 1/2 degrees of freedom described by a Heisenberg chain. Therefore, the conventional two-spinon continuum of width ∝ J1 when g = 1 evolves into to a similar continuum of width ∝ J2 when g → 0. The intermediate-energy and high-energy modes are termed doublons and quartons which fractionalize with increasing g to form the conventional spinon continuum. In particular, at g ≈ 0.716, the gap between the low-energy spinon branch and the high-energy band with mixed doublons, quartons, and spinons closes. These features should be observable in inelastic neutron scattering experiments if a quasi-one-dimensional quantum magnet with the linear trimer structure and J2 < J1 can be identified. Our results may open a window for exploring the high-energy fractional excitations.

Sir Arnold Whittaker Wolfendale. 25 June 1927—21 December 2020

For over 50 years Arnold Wolfendale was an international leader in the fields of cosmic ray and gamma ray astronomy, making many seminal contributions. His extensive studies of the muon particle culminated in 1965 when, using an installation in the Kolar Gold Mine in India, he played a major role in the first detection of the neutrinos associated with muons produced in the atmosphere. His interests in the origin of high-energy cosmic rays were extensive and required the development of a better understanding of particle physics at energies beyond those accessible at accelerators. Recognizing that high-energy gamma rays can arise from cosmic ray interactions with the interstellar gas, he used early satellite data to argue for the galactic origin of intermediate-energy cosmic rays and for studies of the distribution of molecular hydrogen. His interests in astronomy, which he firmly held to be a branch of physics, drove him to develop a world-class activity in this area at Durham University. This achievement, in part, led to him being appointed Astronomer Royal in 1991. He used this position, and his roles as president of the Royal Astronomical Society, the Institute of Physics and the European Physical Society, to lobby tirelessly for more governmental support for science. He was an early advocate for improvements in the public understanding of science, leading by example. In his later years Arnold's interests extended to cosmology and horology, and he argued against a possible connection between cosmic rays and global warming. A brilliant communicator, Arnold gave a huge number of lectures each year to general audiences, almost to the end of his life.

Application of Neon Ion Implantation to Generate Intermediate Energy Levels in the Band Gap of Boron-Doped Silicon as a Material for Photovoltaic Cells

The aim of the work is to present the possibility of generating intermediate levels in the band gap of p-type silicon doped with boron by using neon ion implantation in the aspect of improving the efficiency of photovoltaic cells made on its basis. The work contains an analysis of the influence of the dose of neon ions on the activation energy value of additional energy levels. The article presents the results of measurements of the capacitance and conductance of silicon samples with a resistivity of r = 0.4 Ω cm doped with boron, the structure of which was modified in the implantation process with Ne+ ions with the energy E = 100 keV and three different doses of D = 4.0 × 1013 cm−2, 2.2 × 1014 cm−2 and 4.0 × 1014 cm−2, respectively. Activation energies were determined on the basis of Arrhenius curves ln(et(Tp)/Tp2) = f(1/kTp), where Tp is in the range from 200 K to 373 K and represents the sample temperature during the measurements, which were carried out for the frequencies fp in the range from 1 kHz to 10 MHz. In the tested samples, additional energy levels were identified and their position in the semiconductor band gap was determined by estimating the activation energy value. The conducted analysis showed that by introducing appropriate defects in the silicon crystal lattice as a result of neon ion implantation with a specific dose and energy, it is possible to generate additional energy levels DE = 0.46 eV in the semiconductor band gap, the presence of which directly affects the efficiency of photovoltaic cells made on the basis of such a modified material.

Waste-Based Intermediate Bioenergy Carriers: Syngas Production via Coupling Slow Pyrolysis with Gasification under a Circular Economy Model

Waste-based feedstocks and bioenergy intermediate carriers are key issues of the whole bioenergy value chain. Towards a circular economy, changing upcycling infra-structure systems takes time, while energy-from-waste (EfW) technologies like waste pyrolysis and gasification could play an integral part. Thus, the aim of this study is to propose a circular economy pathway for the waste to energy (WtE) thermochemical technologies, through which solid biomass waste can be slowly pyrolyzed to biochar (main product), in various regionally distributed small plants, and the pyro-oils, by-products of those plants could be used as an intermediate energy carrier to fuel a central gasification plant for syngas production. Through the performed review, the main parameters of the whole process chain, from waste to syngas, were discussed. The study develops a conceptual model that can be implemented for overcoming barriers to the broad deployment of WtE solutions. The proposed model of WtE facilities is changing the recycling economy into a circular economy, where nothing is wasted, while a carbon-negative energy carrier can be achieved. The downstream side of the process (cleaning of syngas) and the economic feasibility of the dual such system need optimization.

MaxTracker: Continuously Tracking the Maximum Computation Progress for Energy Harvesting ReRAM-based CNN Accelerators

There is an ongoing trend to increasingly offload inference tasks, such as CNNs, to edge devices in many IoT scenarios. As energy harvesting is an attractive IoT power source, recent ReRAM-based CNN accelerators have been designed for operation on harvested energy. When addressing the instability problems of harvested energy, prior optimization techniques often assume that the load is fixed, overlooking the close interactions among input power, computational load, and circuit efficiency, or adapt the dynamic load to match the just-in-time incoming power under a simple harvesting architecture with no intermediate energy storage. Targeting a more efficient harvesting architecture equipped with both energy storage and energy delivery modules, this paper is the first effort to target whole system, end-to-end efficiency for an energy harvesting ReRAM-based accelerator. First, we model the relationships among ReRAM load power, DC-DC converter efficiency, and power failure overhead. Then, a maximum computation progress tracking scheme ( MaxTracker ) is proposed to achieve a joint optimization of the whole system by tuning the load power of the ReRAM-based accelerator. Specifically, MaxTracker accommodates both continuous and intermittent computing schemes and provides dynamic ReRAM load according to harvesting scenarios. We evaluate MaxTracker over four input power scenarios, and the experimental results show average speedups of 38.4%/40.3% (up to 51.3%/84.4%), over a full activation scheme (with energy storage) and order-of-magnitude speedups over the recently proposed (energy storage-less) ResiRCA technique. Furthermore, we also explore MaxTracker in combination with the Capybara reconfigurable capacitor approach to offer more flexible tuners and thus further boost the system performance.

Ant colony optimization for feasible scheduling of step-controlled smart grid generation

The electrical energy grid is currently experiencing a paradigm shift in control. In the future, small and decentralized energy resources will have to responsibly perform control tasks like frequency or voltage control. For many use cases, scheduling of energy resources is necessary. In the multi-dimensional discrete case–e.g., for step-controlled devices–this is an NP-hard problem if some sort of intermediate energy buffer is involved. Systematically constructing feasible solutions during optimization, hence, becomes a difficult task. We prove the NP-hardness for the example of co-generation plants and demonstrate the multi-modality of systematically designing feasible solutions. For the example of day-ahead scheduling, a model-integrated solution based on ant colony optimization has already been proposed. By using a simulation model for deciding on feasible branches, artificial ants construct the feasible search graphs on demand. Thus, the exponential growth of the graph in this combinatorial problem is avoided. We present in this extended work additional insight into the complexity and structure of the underlying the feasibility landscape and additional simulation results.