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Two-body and three-body energies, modulated by higher-body terms and nuclear quantum effects, determine the structure of liquid water and require sub-chemical accuracy that is achieved by the MB-pol model but not by existing DFT functionals.
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We present an extension of many-body downfolding methods to reduce the resources required in the quantum phase estimation (QPE) algorithm. In this paper, we focus on the Schrieffer–Wolff (SW) transformation of the electronic Hamiltonians for molecular systems that provides significant simplifications of quantum circuits for simulations of quantum dynamics. We demonstrate that by employing Fock-space variants of the SW transformation (or rank-reducing similarity transformations (RRST)) one can significantly increase the locality of the qubit-mapped similarity-transformed Hamiltonians. The practical utilization of the SW-RRST formalism is associated with a series of approximations discussed in the manuscript. In particular, amplitudes that define RRST can be evaluated using conventional computers and then encoded on quantum computers. The SW-RRST QPE quantum algorithms can also be viewed as an extension of the standard state-specific coupled-cluster downfolding methods to provide a robust alternative to the traditional QPE algorithms to identify the ground and excited states for systems with various numbers of electrons using the same Fock-space representations of the downfolded Hamiltonian. The RRST formalism serves as a design principle for developing new classes of approximate schemes that reduce the complexity of quantum circuits.
A new solar cell structure called a heterojunction barrier solar cell is described. As with previously reported quantum-well and quantum-dot solar cell structures, a layer of narrow band-gap material, such as GaAs or indium-rich InGaP, is inserted into the depletion region of a wide band-gap PN junction. Rather than being thin, however, the layer of narrow band-gap material is about 400-430 nm wide and forms a single, ultrawide well in the depletion region. Thin (e.g., 20-50 nm), wide band-gap InGaP barrier layers in the depletion region reduce the diode dark current. Engineering the electric field and barrier profile of the absorber layer, barrier layer, and p-type layer of the PN junction maximizes photogenerated carrier escape. This new twist on nanostructured solar cell design allows the separate optimization of current and voltage to maximize conversion efficiency.
We report the development of a powerful method for quantum transport calculations of nanowire/nanobeam structures with large cross sectional area. Our approach to quantum transport is based on Green's functions and tight-binding potentials. A linear algebraic formulation allows us to harness the massively parallel nature of Graphics Processing Units (GPUs) and our implementation is based on a heterogeneous parallel computing scheme with traditional processors and GPUs working together. Using our software tool, the electronic and quantum transport properties of silicon nanobeams with a realistic cross sectional area of ∼22.7 nm{sup 2} and a length of ∼81.5 nm—comprising 105 000 Si atoms and 24 000 passivating H atoms in the scattering region—are investigated. The method also allows us to perform significant averaging over impurity configurations—all possible configurations were considered in the case of single impurities. Finally, the effect of the position and number of vacancy defects on the transport properties was considered. It is found that the configurations with the vacancies lying closer to the local density of states (LDOS) maxima have lower transmission functions than the configurations with the vacancies located at LDOS minima or far away from LDOS maxima, suggesting both a qualitative method to tune or estimate optimal impurity configurations as well as a physical picture that accounts for device variability. Finally, we provide performance benchmarks for structures as large as ∼42.5 nm{sup 2} cross section and ∼81.5 nm length.
A series of AlGaAs/InGaAs/AlGaAs quantum-well heterostructures with different quantum-well depths and approximately the same concentrations of two-dimensional electrons is grown by molecular-beam epitaxy. The built-in electric field in the grown samples is determined from the photoreflectance data and, on this basis, the energy-band structure in the quantum-well region is calculated. It is found that the highest mobility {mu}{sub e} of two-dimensional electrons is attained in the sample with a barrier-layer thickness of L{sub b} = 11 nm. Measurements of the photoluminescence spectra and the band-structure calculations demonstrate that, as the quantum well becomes closer to the surface, the doping profile broadens due to diffusion and segregation processes. The nonmonotonic dependence of {mu}{sub e} on the distance between the surface and the quantum well is explained.
New applications of categorical methods are connected with new additional structures on categories. One of such structures in representation theory of quantum algebras, the category of Kuznetsov-Smorodinsky-Vilenkin-Smirnov (KSVS) trees, is constructed, whose objects are finite rooted KSVS trees and morphisms generated by the transition from a KSVS tree to another one.
The quantum approximate optimization algorithm (QAOA) is a promising method of solving combinatorial optimization problems using quantum computing. QAOA on the MaxCut problem has been studied extensively on graphs with specific structure; however, little is known about the general performance of the algorithm on arbitrary graphs. Here, we investigate how different graph characteristics correlate with QAOA performance at depths at most three on the MaxCut problem for all connected non-isomorphic graphs with at most eight vertices. Some good predictors of QAOA success relate to graph symmetries, odd cycles, and density. For example, on eight vertex graphs, the average probability for selecting an optimal solution for graphs that contain no odd cycles after three iterations of QAOA is 60.6% compared to 48.2% for those that do. The data generated from these studies are shared in a publicly accessible database to serve as a benchmark for QAOA calculations and experiments. Knowing the relationship between structure and performance can be used to identify classes of combinatorial problems that are likely to exhibit a quantum advantage.
A theoretical model of reflectance spectra is applied to the analysis of spectra of the two high-quality structures with asymmetric InGaAs/GaAs quantum wells. The analysis allows to quantitatively describe the exciton resonances related to the lowest quantum-confined exciton states. Main parameters of the quantum well potential profiles are obtained in the modeling.
Optimization of atomic coordinates and lattice parameters remains a significant challenge to the wide use of stochastic electronic structure methods such as quantum Monte Carlo (QMC). Measurements of the forces and stress tensor by these methods contain statistical errors, challenging conventional gradient-based numerical optimization methods that assume deterministic results. Additionally, forces are not yet available for some methods, wavefunctions, and basis sets and when available may be expensive to compute to sufficiently high statistical accuracy near energy minima, where the energy surfaces are flat. Here, we explore the use of Gaussian process based techniques to sample the energy surfaces and reduce sensitivity to the statistical nature of the problem. We utilize Latin hypercube sampling, with the number of sampled energy points scaling quadratically with the number of optimized parameters. Furthermore, we show these techniques may be successfully applied to systems consisting of tens of parameters, demonstrating QMC optimization of a benzene molecule starting from a randomly perturbed, broken symmetry geometry.
The paper presents the current status of the theory of bound-electron g factor in highly charged ions. The calculations of the relativistic, quantum electrodynamics (QED), nuclear recoil, nuclear structure, and interelectronic-interaction corrections to the g factor are reviewed. Special attention is paid to tests of QED effects at strong coupling regime and determinations of the fundamental constants.
The parameters of pulsed blue-violet (λ ≈ 430 nm at T = 300 K) lasers based on an AlGaN/InGaN/GaN structure with five InGaN quantum wells and transverse electron-beam pumping are studied. At room temperature of the active element, the minimum electron energy was 9 keV and the minimum threshold electron beam current density was 8 A cm{sup -2} at an electron energy of 18 keV. (lasers)
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Flow diagram of (σ{sub xx},σ{sub xy}) in finite-frequency (ω) regime is numerically studied for the graphene quantum Hall effect (QHE). In a small-ω regime, the ac flow diagram exhibits a behavior qualitatively similar to the dc flow diagram, where the dynamical length scale acts as a cutoff in the ac region, and the flows are between σ{sub xy} = ±(1/2)e{sup 2}/h reflecting the graphene QHE. The dynamical flow is compared with the temperature-driven flow.
The geometrical and electronic structures of ScSi{sub 3}{sup −/0} clusters have been studied with the B3LYP, CCSD(T), and CASPT2 methods. The ground state of the anionic cluster was evaluated to be the {sup 1}A{sub 1} of rhombic η{sup 2}-(Si{sub 3})Sc{sup −} isomer, whereas that of the neutral cluster was computed to be the {sup 2}A{sub 1} of the same isomer. All features in the 266 and 193 nm photoelectron spectra of ScSi{sub 3}{sup −} cluster were interpreted by the one- and two-electron detachments from the {sup 1}A{sub 1} of rhombic η{sup 2}-(Si{sub 3})Sc{sup −} isomer. The Franck-Condon factor simulation results show that the first broad band starting at 1.78 eV in the spectra comprises several vibrational progression peaks of two totally symmetric modes with the corresponding frequencies of 296 and 354 cm{sup −1}.