SEARCH · Engineering Papers

Results for “Open quantum system”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,117 records · Page 62

All sources NASA NTRS DOE OSTI

DOE OSTI2023

Theoretical framework for new magnetic materials for quantum computing and information storage. Final report for the Award No. DE-SC0018910

The focus of this grant was on molecular magnetic materials for information storage and quantum computing. We have been developing robust, first-principle methods for computing relevant electronic and magnetic properties of molecular building blocks (SMMs) of novel magnetic materials and quantum computers. These tools enable theoretical modeling of SMMs’ behavior, facilitating the interpretation of experimental studies and aiding the design of novel magnetic materials. Our strategy is based on the spin-flip (SF) approach, which extends the hierarchy of black-box single-reference methods to strongly correlated systems. Specifically, we developed general scalable algorithms and computer codes for calculating molecular properties, with an emphasis on spin-related properties, such as zero-field splittings, hyperfine couplings, and g-tensors. While our primary focus was on SF wave functions and SF-TDDFT, the underlying theory and computer codes were formulated using reduced density matrices, such that these tools are applicable to a broader class of methods. To extend the scope of applicability of wave-function-based SF methods to larger systems, we developed reduced-scaling approaches for the equation-of-motion coupled-cluster (EOM-CC) methods and continue developing libtensor (our open-source general tensor contraction library for many-body methods). We carried out extensive benchmarks and also carried out several applications.

36 MATERIALS SCIENCE↗

DOE OSTI2021

A Poisson–Nernst–Planck Model of Ion Transport and Interface Segregation in Metal–Insulator–Semiconductor Structures and Solar Cells

A numerical model that describes the transport of mobile ionic species in metal–insulator–semiconductor (MIS) and photovoltaic (PV) devices subject to temperature and voltage stress is presented. The finite element method (FEM) is used to solve the Nernst–Planck equation while imposing Poisson's equation self-consistently as a restriction for the electrostatic potential. This allows the contribution of the ionic species to the potential to be taken into account. Using a variational formulation eases the implementation of diverse boundary conditions, including the incorporation of segregation kinetics at the device interfaces. Segregation across the dielectric–semiconductor interface is relevant to modeling the electronic device degradation in systems where contamination reaches the semiconductor. The model in closed systems with no-flux boundary conditions is validated first. In the limiting case of low contamination levels with respect to the gate bias, the FEM solution matches analytically derived approximations. Then, the implementation is broadened to include an open boundary at the dielectric–semiconductor interface to account for leakage of ions. The predicted time dependence of the flatband voltage in Na-contaminated MIS test structures agrees well with measurements. This model successfully captures the role of long-range ion transport at concentrations of relevance to electronic and PV device instability and neuromorphic computing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

Open-system spin transport and operator weight dissipation in spin chains

Here, we use nonequilibrium steady states to study the effect of dissipation-assisted operator evolution (DAOE) on the scaling behavior of transport in one-dimensional spin chains. We consider three models in the XXZ family: the XXZ model with staggered anisotropy, which is chaotic; XXZ model with no external field and tunable interaction, which is Bethe-ansatz integrable and (in the zero interaction limit) free-fermion integrable; and the disordered XY model, which is free-fermion integrable and Anderson localized. We find evidence that DAOE's effect on transport is controlled by its effect on the system's conserved quantities. To the extent that DAOE preserves those symmetries, it preserves the scaling of the system's transport properties; to the extent it breaks those conserved quantities, it pushes the system towards diffusive scaling of transport.

1-dimensional spin chains↗

DOE OSTI2013

Driving self-assembly and emergent dynamics in colloidal suspensions by time-dependent magnetic fields

In this review we discuss recent research on driving self assembly of magnetic particle suspensions subjected to alternating magnetic fields. The variety of structures and effects that can be induced in such systems is remarkably broad due to the large number of variables involved. The alternating field can be uniaxial, biaxial or triaxial, the particles can be spherical or anisometric, and the suspension can be dispersed throughout a volume or confined to a soft interface. In the simplest case the field drives the static or quasi-static assembly of unusual particle structures, such as sheets, networks and open-cell foams. More complex, emergent collective behaviors evolve in systems that can follow the time-dependent field vector. In these cases energy is continuously injected into the system and striking °ow patterns and structures can arise. In fluid volumes these include the formation of advection and vortex lattices. At air-liquid and liquid-liquid interfaces striking dynamic particle assemblies emerge due to the particle-mediated coupling of the applied field to surface excitations. These out-of-equilibrium interface assemblies exhibit a number of remarkable phenomena, including self-propulsion and surface mixing. In addition to discussing various methods of driven self assembly in magnetic suspensions, some of the remarkable properties of these novel materials are described.

36 MATERIALS SCIENCE↗

DOE OSTI2016

The Symmetrical Quasi-Classical Model for Electronically Non-Adiabatic Processes Applied to Energy Transfer Dynamics in Site-Exciton Models of Light-Harvesting Complexes

In a recent series of papers, it has been illustrated that a symmetrical quasi-classical (SQC) windowing model applied to the Meyer–Miller (MM) classical vibronic Hamiltonian provides an excellent description of a variety of electronically non-adiabatic benchmark model systems for which exact quantum results are available for comparison. In this study, the SQC/MM approach is used to treat energy transfer dynamics in site-exciton models of light-harvesting complexes, and in particular, the well-known 7-state Fenna–Mathews–Olson (FMO) complex. Again, numerically “exact” results are available for comparison, here via the hierarchical equation of motion (HEOM) approach of Ishizaki and Fleming, and it is seen that the simple SQC/MM approach provides very reasonable agreement with the previous HEOM results. Finally, it is noted, however, that unlike most (if not all) simple approaches for treating these systems, because the SQC/MM approach presents a fully atomistic simulation based on classical trajectory simulation, it places no restrictions on the characteristics of the thermal baths coupled to each two-level site, e.g., bath spectral densities (SD) of any analytic functional form may be employed as well as discrete SD determined experimentally or from MD simulation (nor is there any restriction that the baths be harmonic), opening up the possibility of simulating more realistic variations on the basic site-exciton framework for describing the non-adiabatic dynamics of photosynthetic pigment complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Bennett-Brassard 1984 quantum key distribution using conjugate homodyne detection

Optical homodyne detection has been widely used in continuous-variable (CV) quantum information processing for measuring field quadrature. In this paper we explore the possibility of operating a conjugate homodyne detection system in “photon counting” mode to implement discrete-variable (DV) quantum key distribution (QKD). A conjugate homodyne detection system, which consists of a beam splitter followed by two optical homodyne detectors, can simultaneously measure a pair of conjugate quadratures X and P of the incoming quantum state. In classical electrodynamics, X 2 + P 2 is proportional to the energy (the photon number) of the input light. In quantum optics, X and P do not commute and thus the above photon-number measurement is intrinsically noisy. This implies that a blind application of standard security proofs of QKD could result in pessimistic performance. We overcome this obstacle by taking advantage of two special features of the proposed detection scheme. First, the fundamental detection noise associated with vacuum fluctuations cannot be manipulated by an external adversary. Second, the ability to reconstruct the photon number distribution at the receiver's end can place additional constraints on possible attacks from the adversary. As an example, we study the security of the BB84 QKD using conjugate homodyne detection and evaluate its performance through numerical simulations. This study may open the door to a family of QKD protocols, complementary to the well-established DV-QKD based on single-photon detection and CV-QKD based on coherent detection.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2018

Production of Entanglement Entropy by Decoherence

We examine here the dynamics of entanglement entropy of all parts in an open system consisting of a two-level dimer interacting with an environment of oscillators. The dimer-environment interaction is almost energy conserving. We find the precise link between decoherence and production of entanglement entropy. We show that not all environment oscillators carry significant entanglement entropy and we identify the oscillator frequency regions which contribute to the production of entanglement entropy. For energy conserving dimer-environment interactions the models are explicitly solvable and our results hold for all dimer-environment coupling strengths. We carry out a mathematically rigorous perturbation theory around the energy conserving situation in the presence of small non-energy conserving interactions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

Topological magnetoplasmon

Classical wave fields are real-valued, ensuring the wave states at opposite frequencies and momenta to be inherently identical. Such a particle–hole symmetry can open up new possibilities for topological phenomena in classical systems. Here we show that the historically studied two-dimensional (2D) magnetoplasmon, which bears gapped bulk states and gapless one-way edge states near-zero frequency, is topologically analogous to the 2D topological p+ip superconductor with chiral Majorana edge states and zero modes. We further predict a new type of one-way edge magnetoplasmon at the interface of opposite magnetic domains, and demonstrate the existence of zero-frequency modes bounded at the peripheries of a hollow disk. Finally, these findings can be readily verified in experiment, and can greatly enrich the topological phases in bosonic and classical systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

Multi input single output model predictive control of non-linear bio-polymerization process

This paper focuses on Multi Input Single Output (MISO) Model Predictive Control of bio-polymerization process in which mechanistic model is developed and linked with the feedforward neural network model to obtain a hybrid model (Mechanistic-FANN) of lipase-catalyzed ring-opening polymerization of ε-caprolactone (ε-CL) for Poly (ε-caprolactone) production. In this research, state space model was used, in which the input to the model were the reactor temperatures and reactor impeller speeds and the output were the molecular weight of polymer (M{sub n}) and polymer polydispersity index. State space model for MISO created using System identification tool box of Matlab™. This state space model is used in MISO MPC. Model predictive control (MPC) has been applied to predict the molecular weight of the biopolymer and consequently control the molecular weight of biopolymer. The result shows that MPC is able to track reference trajectory and give optimum movement of manipulated variable.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

Cation ordering and effect of biaxial strain in double perovskite CsRbCaZnCl{sub 6}

Here, we investigate the electronic structure, energetics of cation ordering, and effect of biaxial strain on double perovskite CsRbCaZnCl{sub 6} using first-principles calculations based on density functional theory. The two constituents (i.e., CsCaCl{sub 3} and RbZnCl{sub 3}) forming the double perovskite exhibit a stark contrast. While CsCaCl{sub 3} is known to exist in a cubic perovskite structure and does not show any epitaxial strain induced phase transitions within an experimentally accessible range of compressive strains, RbZnCl{sub 3} is thermodynamically unstable in the perovskite phase and exhibits ultra-sensitive response at small epitaxial strains if constrained in the perovskite phase. We show that combining the two compositions in a double perovskite structure not only improves overall stability but also the strain-polarization coupling of the material. Our calculations predict a ground state with P4/nmm space group for the double perovskite, where A-site cations (i.e., Cs and Rb) are layer-ordered and B-site cations (i.e., Ca and Zn) prefer a rocksalt type ordering. The electronic structure and bandgap in this system are shown to be quite sensitive to the B-site cation ordering and is minimally affected by the ordering of A-site cations. We find that at experimentally accessible compressive strains CsRbCaZnCl{sub 6} can be phase transformed from its paraelectric ground state to an antiferroelectric state, where Zn atoms contribute predominantly to the polarization. Furthermore, both energy difference and activation barrier for a transformation between this antiferroelectric state and the corresponding ferroelectric configuration are predicted to be small. The computational approach presented here opens a new pathway towards a rational design of novel double perovskites with improved strain response and functionalities.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

Discontinuous non-equilibrium phase transition in a threshold Schloegl model for autocatalysis: Generic two-phase coexistence and metastability

Threshold versions of Schloegl’s model on a lattice, which involve autocatalytic creation and spontaneous annihilation of particles, can provide a simple prototype for discontinuous non-equilibrium phase transitions. These models are equivalent to so-called threshold contact processes. A discontinuous transition between populated and vacuum states can occur selecting a threshold of N ≥ 2 for the minimum number, N, of neighboring particles enabling autocatalytic creation at an empty site. Fundamental open questions remain given the lack of a thermodynamic framework for analysis. For a square lattice with N = 2, we show that phase coexistence occurs not at a unique value but for a finite range of particle annihilation rate (the natural control parameter). This generic two-phase coexistence also persists when perturbing the model to allow spontaneous particle creation. Such behavior contrasts both the Gibbs phase rule for thermodynamic systems and also previous analysis for this model. We find metastability near the transition corresponding to a non-zero effective line tension, also contrasting previously suggested critical behavior. Mean-field type analysis, extended to treat spatially heterogeneous states, further elucidates model behavior.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

Controllable fully spin-polarized transport in a ferromagnetically doped topological insulator junction

We investigate the energy band structure and the spin-dependent transport for a normal/ferromagnetic/normal two-dimension topological insulator (TI) junction. By diagonalizing Hamiltonian for the system, the band structure shows that the edge states on two sides are coupled resulting in a gap opening due to the transverse spatial confinement. Further, the exchange field induced by magnetic impurities can also modulate the band structure with two spin degenerate bands splitting. By using the nonequilibrium Green's function method, the dependence of spin-dependent conductance and spin-polarization on the Fermi energy, the exchange field strength and the ferromagnetic TI (FTI) length are also analyzed, respectively. Interestingly, the degenerate conductance plateaus for spin-up and -down channels are broken, and both the conductances are suppressed by magnetic impurities due to the time-reversal symmetry broken and inelastic scattering. The spin-dependent conductance shows different behaviors when the Fermi energy is tuned into different ranges. Moreover, the conductance can be fully spin polarized by tuning the Fermi energy and the exchange field strength, or by tuning the Fermi energy and the FTI length. Consequently, the junction can transform from a quantum spin Hall state to a quantum anomalous Hall state, which is very important to enable dissipationless charge current for designing perfect spin filter.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

Approximate spin projected spin-unrestricted density functional theory method: Application to diradical character dependences of second hyperpolarizabilities

We develop a novel method for the calculation and the analysis of the one-electron reduced densities in open-shell molecular systems using the natural orbitals and approximate spin projected occupation numbers obtained from broken symmetry (BS), i.e., spin-unrestricted (U), density functional theory (DFT) calculations. The performance of this approximate spin projection (ASP) scheme is examined for the diradical character dependence of the second hyperpolarizability (γ) using several exchange-correlation functionals, i.e., hybrid and long-range corrected UDFT schemes. It is found that the ASP-LC-UBLYP method with a range separating parameter μ = 0.47 reproduces semi-quantitatively the strongly-correlated [UCCSD(T)] result for p-quinodimethane, i.e., the γ variation as a function of the diradical character.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2019

FCC-ee: The Lepton Collider

Particle physics has arrived at an important moment of its history. The discovery of the Higgs boson, with a mass of 125 GeV, completes the matrix of particles and interactions that has constituted the “Standard Model” for several decades. This model is a consistent and predictive theory, which has so far proven successful at describing all phenomena accessible to collider experiments. On the other hand, several experimental facts do require the extension of the Standard Model and explanations are needed for observations such as the domination of matter over antimatter, the evidence for dark matter and the non-zero neutrino masses. Theoretical issues that need to be addressed include the hierarchy problem, the neutrality of the Universe, the stability of the Higgs boson mass upon quantum corrections and the strong CP problem. This report contains the description of a novel research infrastructure based on a highest-luminosity energy frontier electron-positron collider (FCC-ee) to address the open questions of modern physics. It will be a general precision instrument for the continued in-depth exploration of nature at the smallest scales, optimised to measure precisely the properties of the Higgs boson at the per-cent level, the Z and W bosons, the top quark and the Higgs coupling to the Z at the per-mil level. FCC-ee will provide unprecedented sensitivity to signs of new physics appearing either in the form of small deviations from the Standard Model or as rare decay processes. This collider will be implemented in stages, successively spanning the entire energy range from the Z pole over the WW threshold and H production peak to the t"t" ̅ threshold. Most of the infrastructure (e.g. underground structures, surface sites, electrical distribution, cooling & ventilation, RF systems) can be directly re-used for a subsequent highest-energy hadron collider (described in the FCC conceptual design report volume 3), serving the world-wide particle-physics community in a highly synergetic and cost-effective manner throughout the 21st century. The European Strategy for Particle Physics (ESPP) update 2013 stated “To stay at the forefront of particle physics, Europe needs to be in a position to propose an ambitious post-LHC accelerator project at CERN by the time of the next Strategy update”. The FCC study has implemented the ESPP recommendation by developing a long-term vision for an “accelerator project in a global context”. This document describes the detailed design and preparation of a construction project for a post-LHC circular lepton collider “in collaboration with national institutes, laboratories and universities worldwide”, and enhanced by a strong participation of industrial partners. Now, a coordinated preparation effort can be based on a core of an ever-growing consortium of already more than 135 institutes worldwide. The technology for constructing a high-energy, highest-luminosity circular lepton collider exists today. The FCC-ee concept comprises a power-saving twin-aperture magnet system, a continuous top-up injection scheme for stable operation and maximum integrated luminosity. Combined with an energy staging scheme, the FCC-ee represents the most efficient and most sustainable route for executing the research required to discover signs of new physics beyond the Standard Model. The step-wise energy increase of the FCC-ee does not require any additional civil engineering activities. Strategic R&D for FCC-ee aims at minimising construction cost and energy consumption, while maximising the socio-economic impact. It will mitigate residual technology-related risks and ensure that industry can benefit from an acceptable economic utility. Concerning the implementation, a preparatory phase of about eight years is both necessary and adequate to establish the project governance and organisation structures, building the international machine and experiment consortia, developing a territorial implementation plan in agreement with the host-states’ requirements, optimising the disposal of land and underground volumes and preparing the civil engineering project. Such a large-scale, international fundamental research infrastructure, tightly involving industrial partners and providing training at all education levels, will be a strong motor of economic and societal development in all participating nations. The FCC study has implemented a set of actions towards a coherent vision for the world-wide high-energy and particle physics community, providing a collaborative framework for topically complementary and geographically well-balanced contributions. This conceptual design report lays the foundation for a subsequent infrastructure preparatory and technical design phase.

43 PARTICLE ACCELERATORS↗

DOE OSTI2021

Reexamining the variational two-particle reduced density matrix for nuclear systems

We report that in most nuclear many-body methods, observables are calculated using many-body wave functions explicitly. The variational two-particle reduced density matrix method is one of the few exceptions to the rule. Ground-state energies of both closed-shell and open-shell nuclear systems can indeed be evaluated by minimizing a constrained linear functional of the two-particle reduced density matrix. However, it has virtually never been used in nuclear theory, because nuclear ground states were found to be well overbound, contrary to those of atoms and molecules. Consequently, we introduced new constraints in the nuclear variational two-particle reduced density matrix method, developed recently for atomic and molecular systems. Our calculations then show that this approach can provide a proper description of nuclear systems where only valence neutrons are included. For the nuclear systems where both neutrons and protons are active, however, the energies obtained with the variational two-particle reduced density matrix method are still overbound. The possible reasons for the noticed discrepancies and solutions to this problem will be discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2017

Nonviolent unitarization: basic postulates to soft quantum structure of black holes

A first-principles approach to the unitarity problem for black holes is systematically explored, based on the postulates of 1) quantum mechanics 2) the ability to approximately locally divide quantum gravitational systems into subsystems 3) correspondence with quantum field theory predictions for appropriate observers and (optionally) 4) universality of new gravitational effects. Unitarity requires interactions between the internal state of a black hole and its surroundings that have not been identified in the field theory description; correspondence with field theory indicates that these are soft. A conjectured information-theoretic result for information transfer between subsystems, partly motivated by a perturbative argument, then constrains the minimum coupling size of these interactions of the quantum atmosphere of a black hole. While large couplings are potentially astronomically observable, given this conjecture one finds that the new couplings can be exponentially small in the black hole entropy, yet achieve the information transfer rate needed for unitarization, due to the large number of black hole internal states. This provides a new possible alternative to arguments for large effects near the horizon. If universality is assumed, these couplings can be described as small, soft, state-dependent fluctuations of the metric near the black hole. As a result, open questions include that of the more fundamental basis for such an effective picture.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2017

Reducing Reaction Temperature, Steam Requirements, and Coke Formation During Methane Steam Reforming Using Electric Fields: A Microkinetic Modeling and Experimental Study

In this study, we approach several common problems with the Ni-catalyzed methane steam reformation reaction (MSR) using a two-pronged approach combining density functional theory (DFT) calculations with experimental work. Specifically, we look at the deactivation of a Ni catalyst due to coke formation, its high operating temperature requirements, and the high steam-to-methane (H 2 O/CH 4 ) ratio needed for proper MSR operation. A DFT-based microkinetic model was developed in the presence and absence of electric fields and the results were compared with experimental results. The microkinetic model shows that under various electric fields, the most favorable MSR mechanism changed slightly. It also shows that the presence of a positive electric field decreases the surface coverage of carbon, increases the water coverage, accelerates the rate-limiting step of the C-H bond cleavage in methane, and increases the desorption rates of the syngas product (CO + H 2 ) during MSR. Consequently, for a given methane conversion, a positive electric field allows for significantly lower H 2 O/CH 4 ratio and operating temperatures as compared to systems without an electric field. These findings correspond well with experimental tests under a variety of operating conditions. In addition, improvement in the catalytic activity due to the presence of a positive electric field remained significant even at industrially relevant applied pressures improving the hydrogen yield greatly. Overall, we find that an applied electric field can play a significant role in improving the catalytic activity of heterogeneous reactions. Here, this information can guide the design of heterogeneous reactions in the presence of an electric field. By utilizing the electric field generated by various renewable energy sources, electric field assisted heterogeneous reactions can open up a paradigm in future energy research.

03 NATURAL GAS↗

DOE OSTI2024

Your Best Single-Junction Solar Cell Does Not Always Make an Efficient Tandem Partner

Tandem solar cells, where multiple single-junction cells are combined optically in series, provide a path to making cells with high areal efficiencies, with multiple material systems capable of achieving greater than 30% efficiency under 1-sun conditions. However, there are many different material combinations and configurations used to make a tandem, and it can be challenging to understand how advances in one material system will impact the performance of a tandem device. Here, we have built an open-source calculator based on the spectral efficiency metric proposed by Yu et al. to easily enable calculation of spectral efficiency for single junctions and predicted maximum efficiency of tandem pairs, accounting for different optical and electrical coupling between the top and bottom junctions.

14 SOLAR ENERGY↗