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Results for “topological quantum computing”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

First-Principles Quantum Transport Modeling of Spin-Transfer and Spin-Orbit Torques in Magnetic Multilayers

A unified approach for computing (i) spin-transfer torque in magnetic trilayers like spin valve and magnetic tunnel junction, where injected charge current flows perpendicularly to interfaces, and (ii) spin-orbit torque in magnetic bilayers of the type ferromagnet/spin-orbit-coupled material, where injected charge current flows parallel to the interface, was reviewed. The experimentally explored and technologically relevant spin-orbit-coupled materials include 5d heavy metals, topological insulators, Weyl semimetals, and transition metal dichalcogenides. This approach requires to construct the torque operator for a given Hamiltonian of the device and the steady-state nonequilibrium density matrix, where the latter is expressed in terms of the nonequilibrium Green’s functions and split into three contributions. Tracing these contributions with the torque operator automatically yields field-like and damping-like components of spin-transfer torque or spin-orbit torque vector, which is particularly advantageous for spin-orbit torque where the direction of these components depends on the unknown-in-advance orientation of the current-driven nonequilibrium spin density in the presence of spin-orbit coupling. Illustrative examples are provided by computing spin-transfer torque in a one-dimensional toy model of a magnetic tunnel junction and realistic Co/Cu/Co spin valve, both of which are described by first-principles Hamiltonians obtained from noncollinear density functional theory calculations, as well as by computing spin-orbit torque in a ferromagnetic layer described by a tight-binding Hamiltonian which includes spin-orbit proximity effect within ferromagnetic monolayers assumed to be generated by the adjacent monolayer transition metal dichalcogenide. In addition, it is shown here how spin-orbit proximity effect, quantified by computing (via first-principles retarded Green’s function) spectral functions and spin textures on monolayers of realistic ferromagnetic material like Co in contact with heavy metal or monolayer transition metal dichalcogenide, can be tailored to enhance the magnitude of spin-orbit torque. Furthermore, errors made in the calculation of spin-transfer torque are quantified when using Hamiltonian from collinear density functional theory, with rigidly rotated magnetic moments to create noncollinear magnetization configurations, instead of proper (but computationally more expensive) self-consistent Hamiltonian obtained from noncollinear density functional theory.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Semiclassical dynamics of spin density waves

Here, we present a theoretical framework for equilibrium and nonequilibrium dynamical simulation of quantum states with spin-density-wave (SDW) order. Within a semiclassical adiabatic approximation that retains electron degrees of freedom, we demonstrate that the SDW order parameter obeys a generalized Landau-Lifshitz equation. With the aid of an enhanced kernel polynomial method, our linear-scaling quantum Landau-Lifshitz dynamics (QLLD) method enables dynamical SDW simulations with N ≃ 10 5 lattice sites. Our real-space formulation can be used to compute dynamical responses, such as the dynamical structure factor, of complex and even inhomogeneous SDW configurations at zero or finite temperatures. Applying the QLLD to study the relaxation of a noncoplanar topological SDW under the excitation of a short pulse, we further demonstrate the crucial role of spatial correlations and fluctuations in the SDW dynamics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1995

Microgravity and Charge Transfer in the Neuronal Membrane: Implications for Computational Neurobiology

Evidence from natural and artificial membranes indicates that the neural membrane is a liquid crystal. A liquid-to-gel phase transition caused by the application of superposed electromagnetic fields to the outer membrane surface releases spin-correlated electron pairs which propagate through a charge transfer complex. The propagation generates Rydberg atoms in the lipid bilayer lattice. In the present model, charge density configurations in promoted orbitals interact as cellular automata and perform computations in Hilbert space. Due to the small binding energies of promoted orbitals, their automata are highly sensitive to microgravitational perturbations. It is proposed that spacetime is classical on the Rydberg scale, but formed of contiguous moving segments, each of which displays topological equivalence. This stochasticity is reflected in randomized Riemannian tensor values. Spacetime segments interact with charge automata as components of a computational process. At the termination of the algorithm, an orbital of high probability density is embedded in a more stabilized microscopic spacetime. This state permits the opening of an ion channel and the conversion of a quantum algorithm into a macroscopic frequency code.

Wallace, Ron↗
NASA NTRS1986

The sponge-like topology of large-scale structure in the universe

The relative connectedness of the high- and low-density regions in the universe is studied using a median density contour which divides space into two equal volumes. The CfA data are found to show a sponge-like topology where the highand low-density regions are both interlocking and equivalent. The boundary surface between the two regions has a general negative curvature, and is characterized by a large number of holes. In the initial conditions the connectedness of the two regions must be identical because a change of sign in the random quantum fluctuations would reverse their roles. It is noted that in the cold dark matter and neutrino scenarios the hole sizes are typically of the order of the smoothing diameter or the damping length, whichever is larger. The sponge-like topology is consistent with the universe having a frothy appearance without being divided neatly into cells. A computer algorithm for measuring topology is discussed.

Gott, J. R., III↗
DOE OSTI2019

Topological Structures in Unconventional Scenario for 2D Cuprates

Numerous experimental data point to cuprates as d-d charge transfer unstable systems whose description implies the inclusion of the three many-electron valence states CuO{sub 4}{sup 7−,6−,5−} (nominally Cu{sup 1+,2+,3+}) on an equal footing as a well-defined charge triplet. We introduce a minimal model to describe the charge degree of freedom in cuprates with the on-site Hilbert space reduced to only the three states and make use of the S = 1 pseudospin formalism. The formalism constitutes a powerful method to study complex phenomena in interacting quantum systems characterized by the coexistence and competition of various ordered states. Overall, such a framework provides a simple and systematic methodology to predict and discover new kinds of orders. In particular, the pseudospin formalism provides the most effective way to describe different topological structures, in particular, due to a possibility of a geometrical two-vector description of the on-site states. We introduce and analyze effective pseudospin Hamiltonian with on-site and inter-site charge correlations, two types of a correlated one-particle transfer and two-particle, or the composite boson transfer. The latter is of a principal importance for the HTSC perspectives. The 2D S = 1 pseudospin system is prone to a creation of different topological structures, which form topologically protected inhomogeneous distributions of the eight local S = 1 pseudospin order parameters. We present a short overview of localized topological structures, typical for S = 1 (pseudo)spin systems, focusing on unexpected antiphase domain walls in parent cuprates and so-called quadrupole skyrmion, which are believed to be candidates for a topological charge excitation in parent or underdoped cuprates. Puzzlingly, these unconventional structures can be characterized by an uniform distribution of the mean on-site charge, that makes these invisible for X-rays. Quasi-classical approximation and computer simulation are applied to analyze localized topological defects and evolution of the domain structures in “negative-U” model under charge order-superfluid phase transition.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Description of induced nuclear fission with Skyrme energy functionals: Static potential energy surfaces and fission fragment properties

Eighty years after its experimental discovery, a description of induced nuclear fission based solely on the interactions between neutrons and protons and quantum many-body methods still poses formidable challenges. The goal of this paper is to contribute to the development of a predictive microscopic framework for the accurate calculation of static properties of fission fragments for hot fission and thermal or slow neutrons. To this end, we focus on the 239 Pu($n ,f$ ) reaction and employ nuclear density functional theory with Skyrme energy densities. Potential energy surfaces are computed at the Hartree-Fock-Bogoliubov approximation with up to five collective variables. We find that the triaxial degree of freedom plays an important role, both near the fission barrier and at scission. The impact of the parametrization of the Skyrme energy density and the role of pairing correlations on deformation properties from the ground state up to scission are also quantified. We introduce a general template for the quantitative description of fission fragment properties. It is based on the careful analysis of scission configurations, using both advanced topological methods and recently proposed quantum many-body techniques. We conclude that an accurate prediction of fission fragment properties at low incident neutron energies, although technologically demanding, should be within the reach of current nuclear density functional theory.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Axion anomalies

We study fermions derivatively coupled to axion-like or pseudoscalar fields, and show that the axial vector current of the fermions is not conserved in the limit where the fermion is massless. This apparent violation of the classical chiral symmetry is due to the background axion field. We compute the contributions to this anomalous Ward identity due to the pseudoscalar field alone, which arise in Minkowski space, as well as the effects due to an interaction with an external gravitational field. For the case of massless fermions, these interactions induce terms in the axion effective action that can be removed by the addition of local counterterms. We demonstrate that these counterterms are generated by the transformation of the path integral measure when transforming the theory from a form where the chiral symmetry is manifest to one where the symmetry is only apparent after using the classical equations of motion. We work perturbatively in Minkowski space and include the effects of interactions with a linearized gravitational field. Using the heat kernel method, we study the transformation properties of the path integral measure, and include the effects of non-linear gravity as well as interactions with gauge fields. Finally, we verify our relation by considering derivatively coupled fermions during pseudoscalar-driven inflation and computing the divergence of the axial current in de Sitter spacetime.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Persistent Homology Metrics Reveal Quantum Fluctuations and Reactive Atoms in Path Integral Dynamics

Nuclear quantum effects (NQEs) are known to impact a number of features associated with chemical reactivity and physicochemical properties, particularly for light atoms and at low temperatures. In the imaginary time path integral formalism, each atom is mapped onto a “ring polymer” whose spread is related to the quantum mechanical uncertainty in the particle’s position, i.e., its thermal wavelength. A number of metrics have previously been used to investigate and characterize this spread and explain effects arising from quantum delocalization, zero-point energy, and tunneling. Many of these shape metrics consider just the instantaneous structure of the ring polymers. However, given the significant interest in methods such as centroid molecular dynamics and ring polymer molecular dynamics that link the molecular dynamics of these ring polymers to real time properties, there exists significant opportunity to exploit metrics that also allow for the study of the fluctuations of the atom delocalization in time. Here we consider the ring polymer delocalization from the perspective of computational topology, specifically persistent homology, which describes the 3-dimensional arrangement of point cloud data, (i.e. atomic positions). We employ the Betti sequence probability distribution to define the ensemble of shapes adopted by the ring polymer. The Wasserstein distances of Betti sequences adjacent in time are used to characterize fluctuations in shape, where the Fourier transform and associated principal components provides added information differentiating atoms with different NQEs based on their dynamic properties. We demonstrate this methodology on two representative systems, a glassy system consisting of two atom types with dramatically different de Broglie thermal wavelengths, and ab initio molecular dynamics simulation of an aqueous 4 M HCl solution where the H-atoms are differentiated based on their participation in proton transfer reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Effective gravitational couplings of four-dimensional $ \mathcal{N} $ = 2 supersymmetric gauge theories

The low energy effective couplings of a four-dimensional N = 2 supersymmetric gauge theory to topological invariants of the background gravitational field are described by two functions A and B. These two functions play an important role in the study of topologically twisted four-dimensional N = 2 supersymmetric gauge theories and in the computation of central charges of N = 2 superconformal theories. In this paper, we compute A and B from the partition function in the Ω-background for SU(2) gauge theories. Our results not only confirm the predicted expressions of the effective gravitational couplings, but also give the previously undetermined overall multiplicative factors. We also analyze A and B for the SU(N) super-Yang-Mills theory, and confirm all the previous predictions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Off-shell Partition Functions in 3d Gravity

We explore three-dimensional gravity with negative cosmological constant via canonical quantization. We focus on chiral gravity which is related to a single copy of PSL(2,R) Chern-Simons theory and is simpler to treat in canonical quantization. Its phase space for an initial value surface Σ is given by the appropriate moduli space of Riemann surfaces. We use geometric quantization to compute partition functions of chiral gravity on three-manifolds of the form Σ×S 1 , where Σ can have asymptotic boundaries. Most of these topologies do not admit a classical solution and are thus not amenable to a direct semiclassical path integral computation. We use an index theorem that expresses the partition function as an integral of characteristic classes over phase space. In the presence of n asymptotic boundaries, we use techniques from equivariant cohomology to localize the integral to a finite-dimensional integral over $\overline{M}$ g,n , which we evaluate in low genus cases. Higher genus partition functions quickly become complicated since they depend in an oscillatory way on Newton's constant. There is a precise sense in which one can isolate the non-oscillatory part which we call the fake partition function. We establish that there is a topological recursion that computes the fake partition functions for arbitrary Riemann surfaces Σ. As a result, there is a scaling limit in which the model reduces to JT gravity and our methods give a novel way to compute JT partition functions via equivariant localization.

Classical and Quantum Gravity↗
DOE OSTI2025

Computational screening of fly ash zeolite sorbents for boric acid removal

In the United States, many impoundments at coal-fired power plants contain elevated contaminants like arsenic, boron, barium, and selenium. Zeolites synthesized from fly ash show promise as sorbents for these contaminants. However, optimizing sorption capacity is challenging due to numerous possible topologies, silicon to aluminum (Si/Al) ratios, and cation types. In this study, molecular simulations are used to design cationic zeolites for boric acid adsorption. Force field models based on quantum mechanical calculations (PBE + D2) for Na-, Ca-, Mn-, and Fe-exchanged chabazite and LTA are presented. The new D2FF force fields reproduce DFT energies with about half the error of UFF. Zeolite performance depends on Si/Al ratio and cation type, with low Si/Al ratio chabazite (CHA) and phillipsite (PHI) zeolite frameworks exchanged with Ca 2+ or Na + /Ca 2+ mixtures showing the highest adsorption. In conclusion, these findings suggest tailored fly ash-derived zeolites could provide effective boron removal from leachate ponds.

CCR impoundment↗
DOE OSTI2018

Toward microstate counting beyond large N in localization and the dual one-loop quantum supergravity

The topologically twisted index for ABJM theory with gauge group U(N) k × U(N) -k has recently been shown, in the large-N limit, to reproduce the BekensteinHawking entropy of certain magnetically charged asymptotically AdS 4 black holes. We numerically study the index beyond the large-N limit and provide evidence that it contains a subleading logarithmic term of the form -1/2 log N. On the holographic side, this term naturally arises from a one-loop computation. However, we find that the contribution coming from the near horizon states does not reproduce the field theory answer. Lastly, we give some possible reasons for this apparent discrepancy.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Majorana modes with side features in magnet-superconductor hybrid systems

Magnet-superconductor hybrid (MSH) systems represent promising platforms to host Majorana zero modes (MZMs), the elemental building blocks for fault-tolerant quantum computers. Theoretical description of such MSH structures is mostly based on simplified models, not accounting for the complexity of real materials. Here, based on density functional theory, we derive a superconducting 80-band model to study an MSH system consisting of a magnetic manganese chain on the s wave superconductor niobium. For a wide range of values of the superconducting order parameter, the system is a topological superconductor, with MZMs exhibiting non-universal spatial patterns and a drastic accumulation of spectral weight on both sides along the magnetic chain. These side feature states can be explained by an effective model which is guided by the ab initio results. Performing scanning tunneling spectroscopy experiments on the same system, we observe a spatial structure in the low-energy local density of states that is consistent with the theoretical findings. Our results open a first-principle approach to the discovery of topological superconductors.

36 MATERIALS SCIENCE↗
NASA NTRS2000

Computational Nanotechnology of Materials, Devices, and Machines: Carbon Nanotubes

The mechanics and chemistry of carbon nanotubes have relevance for their numerous electronic applications. Mechanical deformations such as bending and twisting affect the nanotube's conductive properties, and at the same time they possess high strength and elasticity. Two principal techniques were utilized including the analysis of large scale classical molecular dynamics on a shared memory architecture machine and a quantum molecular dynamics methodology. In carbon based electronics, nanotubes are used as molecular wires with topological defects which are mediated through various means. Nanotubes can be connected to form junctions.

Srivastava, Deepak↗
DOE OSTI2014

Calculation of room temperature conductivity and mobility in tin-based topological insulator nanoribbons

Monolayers of tin (stannanane) functionalized with halogens have been shown to be topological insulators. Using density functional theory (DFT), we study the electronic properties and room-temperature transport of nanoribbons of iodine-functionalized stannanane showing that the overlap integral between the wavefunctions associated to edge-states at opposite ends of the ribbons decreases with increasing width of the ribbons. Obtaining the phonon spectra and the deformation potentials also from DFT, we calculate the conductivity of the ribbons using the Kubo-Greenwood formalism and show that their mobility is limited by inter-edge phonon backscattering. We show that wide stannanane ribbons have a mobility exceeding 10{sup 6} cm{sup 2}/Vs. Contrary to ordinary semiconductors, two-dimensional topological insulators exhibit a high conductivity at low charge density, decreasing with increasing carrier density. Furthermore, the conductivity of iodine-functionalized stannanane ribbons can be modulated over a range of three orders of magnitude, thus rendering this material extremely interesting for classical computing applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Symbolic pregression: Discovering physical laws from distorted video

In this work, we present a method for unsupervised learning of equations of motion for objects in raw and optionally distorted unlabeled synthetic video (or, more generally, for discovering and modeling predictable features in time-series data). We first train an autoencoder that maps each video frame into a low-dimensional latent space where the laws of motion are as simple as possible, by minimizing a combination of nonlinearity, acceleration, and prediction error. Differential equations describing the motion are then discovered using Pareto-optimal symbolic regression. We find that our pre-regression (“pregression”) step is able to rediscover Cartesian coordinates of unlabeled moving objects even when the video is distorted by a generalized lens. Using intuition from multidimensional knot theory, we find that the pregression step is facilitated by first adding extra latent space dimensions to avoid topological problems during training and then removing these extra dimensions via principal component analysis. An inertial frame is autodiscovered by minimizing the combined equation complexity for multiple experiments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Odd-frequency pairing of interacting Majorana fermions

In this study, Majorana fermions are rising as a promising key component in quantum computation. Although the prevalent approach is to use a quadratic (i.e., noninteracting) Majorana Hamiltonian, when expressed in terms of Dirac fermions, generically the Hamiltonian involves interaction terms. Here we focus on the possible pair correlations in a simple model system. We study a model of Majorana fermions coupled to a boson mode and show that the anomalous correlator between different Majorana fermions, located at opposite ends of a topological wire, exhibits odd-frequency behavior. It is stabilized when the coupling strength g is above a critical value g c . We use both, conventional diagrammatic theory and a functional integral approach, to derive the gap equation, the critical temperature, the gap function, the critical coupling, and a Ginzburg-Landau theory that allows discussing a possible subleading admixture of even-frequency pairing.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗