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At least 451 records · Page 25

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DOE OSTI2017

Decoherence can relax cosmic acceleration: an example

We investigate back reaction in de Sitter space in an approach where only states that are observationally accessible are included in the density matrix. Using the Bunch-Davies vacuum as the initial condition we find for a conformal scalar field and a cosmological constant that tracing over the unobservable states beyond the cosmological horizon leads to a thermal spectrum of particles and that such a configuration is unstable under semi-classical back reaction. It is concluded that this prescription results in an instability of de Sitter space with a gradually increasing horizon size.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Strain-Induced Quantum Phase Transitions in Magic-Angle Graphene

In this work, we investigate the effect of uniaxial heterostrain on the interacting phase diagram of magic-angle twisted bilayer graphene. Using both self-consistent Hartree-Fock and density-matrix renormalization group calculations, we find that small strain values (ε~0.1%-0.2%) drive a zero-temperature phase transition between the symmetry-broken "Kramers intervalley-coherent" insulator and a nematic semimetal. The critical strain lies within the range of experimentally observed strain values, and we therefore predict that strain is at least partly responsible for the sample-dependent experimental observations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2019

On the General Definition of the Production of Entropy in Open Markov Quantum Systems

We discuss the question of the general definition of the production of entropy per unit time for a quantum system governed by the Lindblad equation. The difficulty is as follows: in order to determine the total production of entropy, one must know the entropy flow from the system into the environment. This requires additional information on the environment and on its interaction with the system. The Lindblad equation for the reduced density matrix of the system does not contain such information. Therefore, the following question arises: What minimum additional information about the environment must be added to the Lindblad equation in order to find the flow of entropy into the environment and the total production of entropy? To answer this question, we use the concept of a complementary quantum channel known from the the quantum information theory. We also prove a theorem on the nonnegativity of production of entropy, and, under certain assumptions, the adiabatic and nonadiabatic contribution to it.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2015

Two-photon absorption induced by electric field gradient of optical near-field and its application to photolithography

An electric field gradient is an inherent property of the optical near-field (ONF). We investigated its effect on electron excitation in a quantum dot via model calculations combining a density matrix formalism and a classical Lorentz model. The electric field gradient of the ONF was found to cause two-photon absorption by an unusual mechanism. Furthermore, the absorption exhibits a nonmonotonic dependence on the spatial arrangement of the nanosystem, completely different from that of conventional two-photon absorption induced by an intense electric field. The present two-photon absorption process was verified in a previous experimental observation by reinterpreting the results of ONF photolithography.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2015

Quantum state tomography and fidelity estimation via Phaselift

Experiments of multi-photon entanglement have been performed by several groups. Obviously, an increase on the photon number for fidelity estimation and quantum state tomography causes a dramatic increase in the elements of the positive operator valued measures (POVMs), which results in a great consumption of time in measurements. In practice, we wish to obtain a good estimation of fidelity and quantum states through as few measurements as possible for multi-photon entanglement. Phaselift provides such a chance to estimate fidelity for entangling states based on less data. In this paper, we would like to show how the Phaselift works for six qubits in comparison to the data given by Pan’s group, i.e., we use a fraction of the data as input to estimate the rest of the data through the obtained density matrix, and thus goes beyond the simple fidelity analysis. The fidelity bound is also provided for general Schrödinger Cat state. Based on the fidelity bound, we propose an optimal measurement approach which could both reduce the copies and keep the fidelity bound gap small. The results demonstrate that the Phaselift can help decrease the measured elements of POVMs for six qubits. Our conclusion is based on the prior knowledge that a pure state is the target state prepared by experiments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Possible continuous transition from fractional quantum Hall to stripe phase at ν e = 7 / 3

We study the phase diagram of the ν e = 7/3 state in the N=1 Landau level in the presence of band mass anisotropy. Using the density matrix renormalization group on an infinite cylinder geometry, we find a continuous transition from the topologically ordered Laughlin fractional quantum Hall state to a stripe phase with a period of approximately five and a half magnetic lengths. The transition is driven by the condensation of the magnetoroton mode which becomes gapless at the critical point. We interpret the transition within the composite-boson theory as the onset of stripe order in a superfluid background, resulting from the roton mode going soft.

36 MATERIALS SCIENCE↗

DOE OSTI2013

Atomic data for beam-stimulated plasma spectroscopy in fusion plasmas

Injection of high energy atoms into a confined plasma volume is an established diagnostic technique in fusion research. This method strongly depends on the quality of atomic data for charge-exchange recombination spectroscopy (CXRS), motional Stark effect (MSE) and beam-emission spectroscopy (BES). We present some examples of atomic data for CXRS and review the current status of collisional data for parabolic states of hydrogen atoms that are used for accurate MSE modeling. It is shown that the collisional data require knowledge of the excitation density matrix including the off-diagonal matrix elements. The new datasets for transitions between parabolic states are used in an extended collisional-radiative model. The ratios between the {sigma}- and {pi}-components and the beam-emission rate coefficients are calculated in a quasi-steady state approximation. Good agreement with the experimental data from JET is found which points out to strong deviations from the statistical distribution for magnetic sublevels.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2018

Optimization of Stabilization Modes of Optical Frequency Standards Based on the Saturated Absorption Resonance

A theoretical study is carried out within the framework of density matrix formalism of the error signal slope for frequency standards based on the resonance of saturated absorption excited in the field of two counterwaves. Two schemes of error-signal formation are considered: in the first case, the frequency of only the test field is modulated, and, in the second case, the frequency modulation of both waves is carried out. On the basis of the calculations, the optimal parameters of harmonic modulation are determined, at which the slope has the maximum value.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Luther-Emery liquid and dominant singlet superconductivity in the hole-doped Haldane spin-1 chain

We investigate the pairing tendencies in the hole-doped Haldane spin-1 chain. To allow for doping, we extend the original spin chain Hamiltonian into a fermionic model involving a two-orbital Hubbard chain at intermediate or strong repulsive interaction strengths U and for degenerate orbitals. At half filling and large U, the ferromagnetic Hund's coupling, J H , generates effective spin-1 moments, with antiferromagnetic correlations between sites. Using large-scale density matrix renormalization group calculations, we accurately study the system's behavior under light hole-doping. For U = 1.6 in units of the noninteracting bandwidth and for J H /U ≳ 0.275, we find that singlet pairing dominates the long-distance physics, establishing this system as a promising platform for repulsively mediated superconductivity. We provide concrete examples of materials that could realize the physics described here. We also provide evidence that the system approaches a Luther-Emery liquid state at large system sizes, reminiscent of the behavior of doped one-orbital two-leg ladders at weak coupling, which also have superconducting tendencies. The numerically calculated central charge approaches one in the thermodynamic limit, indicating a single gapless mode as is expected for the Luther-Emery state. Exponents characterizing the power-law decays of singlet pair-pair and charge density-density correlations are determined, and found to approximately satisfy the Luther-Emery identity.

1-dimensional systems↗

DOE OSTI2014

Geometric phases and quantum correlations dynamics in spin-boson model

We explore the dynamics of spin-boson model for the Ohmic bath by employing the master equation approach and obtain an explicit expression of reduced density matrix. We also calculate the geometric phases of the spin-boson model by making use of the analytical results and discuss how the dissipative bosonic environment affects geometric phases. Furthermore, we investigate the dynamics of quantum discord and entanglement of two qubits each locally interacting with its own independent bosonic environments. It is found that the decay properties of quantum discord and entanglement are sensitive to the choice of initial state's parameter and coupling strength between system and bath.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2018

Spin Polarization Dynamics of Nonequilibrium Conduction Electrons in Magnetic Junctions

The dynamics of the motion of the magnetic moment averaged over an ensemble of nonequilibrium spin-injected electrons in a ferromagnetic junction is considered with allowance for the exchange interaction, as well as the interaction with an external electromagnetic field and a thermostat. The solution of this problem is important for the experimental development of compact terahertz-band radiation sources. The rate of quantum transitions of electrons with opposite spins, which determine the spin relaxation under the interaction with a thermostat, is calculated within the density matrix formalism. It is shown that two spin-relaxation modes can be implemented that correspond to low- and high-Q precession of spin-nonequilibrium injected electrons. The effect of the characteristic features of spin-flip transitions under the relaxation of the magnetic moment on the emission and absorption of photons with-energy corresponding to the energy of effective exchange splitting of spin subbands is discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Quantifying and Controlling Entanglement in the Quantum Magnet Cs 2 CoCl 4

The lack of methods to experimentally detect and quantify entanglement in quantum matter impedes our ability to identify materials hosting highly entangled phases, such as quantum spin liquids. We thus investigate the feasibility of using inelastic neutron scattering (INS) to implement a model-independent measurement protocol for entanglement based on three entanglement witnesses: one-tangle, two-tangle, and quantum Fisher information (QFI). We perform high-resolution INS measurements on Cs 2 CoCl 4 , a close realization of the S = 1/2 transverse-field XXZ spin chain, where we can control entanglement using the magnetic field, and compare with density-matrix renormalization group calculations for validation. The three witnesses allow us to infer entanglement properties and make deductions about the quantum state in the material. Overall, we find QFI to be a particularly robust experimental probe of entanglement, whereas the one and two-tangles require more careful analysis. Our results lay the foundation for a general entanglement detection protocol for quantum spin systems.

1-dimensional spin chains↗

DOE OSTI2015

Analytic nuclear forces and molecular properties from full configuration interaction quantum Monte Carlo

Unbiased stochastic sampling of the one- and two-body reduced density matrices is achieved in full configuration interaction quantum Monte Carlo with the introduction of a second, “replica” ensemble of walkers, whose population evolves in imaginary time independently from the first and which entails only modest additional computational overheads. The matrices obtained from this approach are shown to be representative of full configuration-interaction quality and hence provide a realistic opportunity to achieve high-quality results for a range of properties whose operators do not necessarily commute with the Hamiltonian. A density-matrix formulated quasi-variational energy estimator having been already proposed and investigated, the present work extends the scope of the theory to take in studies of analytic nuclear forces, molecular dipole moments, and polarisabilities, with extensive comparison to exact results where possible. These new results confirm the suitability of the sampling technique and, where sufficiently large basis sets are available, achieve close agreement with experimental values, expanding the scope of the method to new areas of investigation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Excitonic wave-packet evolution in a two-orbital Hubbard model chain: A real-time real-space study

Motivated by experimental developments introducing the concept of spin-orbit separation, we study the real-space real-time evolution of an excitonic wave packet using a two-orbital Hubbard model in a chain. The exciton is created by exciting an electron from a lower-energy half-filled orbital to a higher-energy empty orbital. Here we carry out the real-time dynamics of the resulting excitonic wave packet using the time-dependent density matrix renormalization group. We find clear evidence of charge-spin and spin-orbit separation in real space, by tracking the time evolution of local observables. We show that the velocity of the orbiton can be tuned varying the interorbital interactions. We also present a comparative study of the dynamics of a hole in one-orbital and two-orbital Hubbard models. Moreover, we analyze the dynamics of an exciton with spin-flip excitation, where we observe fractionalized spinons induced by Hund's interaction.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2014

Quantum correlations of helicity entangled states in non-inertial frames beyond single mode approximation

A helicity entangled tripartite state is considered in which the degree of entanglement is preserved in non-inertial frames. It is shown that Quantum Entanglement remains observer independent. As another measure of quantum correlation, Quantum Discord has been investigated. It is explicitly shown that acceleration has no effect on the degree of quantum correlation for the bipartite and tripartite helicity entangled states. Geometric Quantum Discord as a Hilbert–Schmidt distance is computed for helicity entangled states. It is shown that living in non-inertial frames does not make any influence on this distance, either. In addition, the analysis has been extended beyond single mode approximation to show that acceleration does not have any impact on the quantum features in the limit beyond the single mode. As an interesting result, while the density matrix depends on the right and left Unruh modes, the Negativity as a measure of Quantum Entanglement remains constant. Also, Quantum Discord does not change beyond single mode approximation. - Highlights: • The helicity entangled states here are observer independent in non-inertial frames. • It is explicitly shown that Quantum Discord for these states is observer independent. • Geometric Quantum Discord is also not affected by acceleration increase. • Extending to beyond single mode does not change the degree of entanglement. • Beyond single mode approximation the degree of Quantum Discord is also preserved.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2014

Fluorescence from a quantum dot and metallic nanosphere hybrid system

We present energy absorption and interference in a quantum dot-metallic nanosphere system embedded on a dielectric substrate. A control field is applied to induce dipole moments in the nanosphere and the quantum dot, and a probe field is applied to monitor absorption. Dipole moments in the quantum dot or the metal nanosphere are induced, both by the external fields and by each other's dipole fields. Thus, in addition to direct polarization, the metal nanosphere and the quantum dot will sense one another via the dipole-dipole interaction. The density matrix method was used to show that the absorption spectrum can be split from one peak to two peaks by the control field, and this can also be done by placing the metal sphere close to the quantum dot. When the two are extremely close together, a self-interaction in the quantum dot produces an asymmetry in the absorption peaks. In addition, the fluorescence efficiency can be quenched by the addition of a metal nanosphere. This hybrid system could be used to create ultra-fast switching and sensing nanodevices.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2015

Computational investigation on tunable optical band gap in armchair polyacenes

Polyacenes in their armchair geometry (phenacenes) have recently been found to possess appealing electronic and optical properties with higher chemical stability and comparatively larger band gap as compared to linear polyacenes. They also behave as high-temperature superconductors upon alkali metal doping. Moreover, the optical properties of crystalline picene can be finely tuned by applying external pressure. We investigated the variation of optical gap as a function of altering the interplanar distances between parallel cofacial phenacene dimers. We employed both time-dependent density functional theory and density matrix renormalization group (DMRG) technique to investigate the lowest singlet excitations in phenacene dimer. Our study showed that the lowest singlet excitation in these systems evolved as a function of interplanar separation. The optical excitation energy gap decreases as a function of inverse interplanar separation of the phenacene dimer. The distant dependent variation of optical absorption at the dimer level may be comparable with experimental observation in picene crystal under pressure. DMRG study also demonstrates that besides picene, electronic properties of higher phenacenes can also be tunable by altering interplanar separation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Polariton spectra under the collective coupling regime. I. Efficient simulation of linear spectra and quantum dynamics

We outline two general theoretical techniques to simulate polariton quantum dynamics and optical spectra under the collective coupling regimes described by a Holstein–Tavis–Cummings (HTC) model Hamiltonian. The first one takes advantage of sparsity of the HTC Hamiltonian, which allows one to reduce the cost of acting polariton Hamiltonian onto a state vector to the linear order of the number of states, instead of the quadratic order. The second one is applying the well-known Chebyshev series expansion approach for quantum dynamics propagation and to simulate the polariton dynamics in the HTC system; this approach allows us to use a much larger time step for propagation and only requires a few recursive operations of the polariton Hamiltonian acting on state vectors. These two theoretical approaches are general and can be applied to any trajectory-based non-adiabatic quantum dynamics methods. We apply these two techniques with our previously developed Lindblad-partially linearized density matrix approach to simulate the linear absorption spectra of the HTC model system, with both inhomogeneous site energy disorders and dipolar orientational disorders. Our numerical results agree well with the previous analytic and numerical work.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗