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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

Accurate localization of Kosterlitz-Thouless-type quantum phase transitions for one-dimensional spinless fermions

We investigate the charge-density wave (CDW) transition for one-dimensional spinless fermions at half band filling with nearest-neighbor electron transfer amplitude t and interaction V. The model is equivalent to the anisotropic XXZ Heisenberg model for which the Bethe Ansatz provides an exact solution. For V>V c =2t, the CDW order parameter and the single-particle gap are finite but exponentially small, as is characteristic for a Kosterlitz-Thouless transition. It is notoriously difficult to locate such infinite-order phase transitions in the phase diagram using approximate analytical and numerical approaches. Second-order Hartree-Fock theory is qualitatively applicable for all interaction strengths, and predicts the CDW transition to occur at V$^{(2)}_{c,2}$≈1.5t. Second-order Hartree Fock theory is almost variational because the density of quasiparticle excitations is small. We apply the density-matrix renormalization group (DMRG) for periodic boundary conditions for system sizes up to 514 sites, which permits a reliable extrapolation of all physical quantities to the thermodynamic limit, apart from the critical region. We investigate the ground-state energy, the gap, the order parameter, the momentum distribution, the quasiparticle density, and the density-density correlation function to locate V c from the DMRG data. In conclusion, tracing the breakdown of the Luttinger liquid and the peak in the quasiparticle density at the band edge permits us to reproduce V c with an accuracy of one percent.

1-dimensional spin chains↗

Superconductivity in the lightly doped Hubbard model on the cylindrical honeycomb lattice

Here, we have performed large-scale density-matrix renormalization group studies of the lightly doped Hubbard model on the honeycomb lattice on long three- and four-leg cylinders. We find that the ground state of the system upon lightly doping is consistent with that of a superconducting state with coexisting quasi-long-range superconducting and charge density wave orders. Both the superconducting and charge density wave correlations decay as a power law at long distances with corresponding exponents 𝐾 𝑠⁢𝑐 < 2 and 𝐾 𝑐 < 2. On the contrary, the spin-spin and single-particle correlations decay exponentially, although with relatively long correlation lengths.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Quantum theory of laser cooling: Statistical description of the process dynamics

The setting time of the stationary distribution over translational degrees of freedom of two-level atoms in the field of a one-dimensional standing light wave is studied. The dependences of this time on the problem parameters such as the light wave intensity, frequency detuning, and atom mass are obtained. Calculations are performed on the basis of the quantum-mechanical equation for the atomic density matrix taking completely into account the recoil and spatial localization effects in an arbitrarily intense light field.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Ab initio molecular orbital-configuration interaction based quantum master equation (MOQME) approach to the dynamic first hyperpolarizabilities of asymmetric π-conjugated systems

In this study, we apply the ab initio molecular orbital - configuration interaction based quantum master equation (MOQME) approach to the calculation and analysis of the dynamic first hyperpolarizabilities (β) of asymmetric π-conjugated molecules. In this approach, we construct the excited state models by the ab initio configuration interaction singles method. Then, time evolutions of system reduced density matrix ρ(t) and system polarization p(t) are calculated by the QME approach. Dynamic β in the second harmonic generation is calculated based on the nonperturbative definition of nonlinear optical susceptibility, using the frequency domain system polarization p(ω). Spatial contributions of electrons to β are analyzed based on the dynamic hyperpolarizability density map, which visualizes the second-order response of charge density oscillating with a frequency of 2ω. We apply the present method to the calculation of the dynamic β of a series of donor/acceptor substituted polyene oligomers, and then discuss the applicability of the MOQME method to the calculation and analysis of dynamic NLO properties of molecular systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Optical Tomograms of Multiple-Photon-Added Gaussian States via the Intermediate State Representation Theory

Optical tomogram of a quantum state can serve as an alternative to its density matrix since it contains all the information on this state. In this paper we use the explicit expression of the intermediate state |q, f, g〉(that is, an eigenvector of the coordinate and momentum operator fQ + gP) and the Radon transform between the Wigner operator Δ(p, q) and the pure-state density operator |q, f, g〉〈q, f, g| to calculate the specific tomograms for multiple-photon-added coherent states (MPACSs), thermal states (MPATSs) and displaced thermal states (MPADTSs). Their analytical tomograms are actually the finite-summation representations related to single-variable Hermite polynomials. Besides, the numerical results indicate that the larger photon-addition number can lead to the multi-peak tomographic distributions for these three states, and the measurable tomograms of MPACSs and MPADTSs exhibit π-periodic features but MPATSs can’t.

74 ATOMIC AND MOLECULAR PHYSICS↗

Study of spin-polaron formation in 1D systems

We study numerically the formation of spin-polarons in low-dimensional systems. We consider a ferromagnetic Kondo lattice model with Hund coupling J{sub H} and localized spins interacting antiferromagnetically with coupling constant J. We investigate the ground state phase diagram as a function of the exchange couplings J{sub H} and J and as a function of the band filling, since it has been observed that doping either on the ferromagnetic or antiferromagnetic regime lead to formation of magnetic domains [1]. We explore the quasi-particle formation and phase separation using the density-matrix renormalization group method, which is a highly efficient method to investigate quasi-one-dimensional strongly correlated systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Majorana zero modes in Y -shape interacting Kitaev wires

Motivated by the recent experimental realization of minimal Kitaev chains using quantum dots, we investigate the Majorana zero modes (MZM) in Y-shape Kitaev wires. We solve the associated Kitaev models analytically at the sweet spot (t h = Δ) and derive the exact form of MZM wave-functions in this geometry. We observed exotic multi-site MZMs located near the junction center, on the nearby edge sites of each leg. This result is important for potential braiding of Majoranas and the performance of Y-junctions made from arrays of quantum dots. Furthermore, we study the stability of local (single-site) and multi-site MZMs modes in the presence of Coulomb repulsion, using density matrix renormalization group theory. Our local density-of-states calculation shows that these multi-site MZMs are as equally topologically protected as the single-site MZMs when in the presence of Coulomb repulsion or when away from the sweet-spot.

36 MATERIALS SCIENCE↗

TeraChem: Accelerating electronic structure and ab initio molecular dynamics with graphical processing units

Developed over the past decade, TeraChem is an electronic structure and ab initio molecular dynamics software package designed from the ground up to leverage graphics processing units (GPUs) to perform large-scale ground and excited state quantum chemistry calculations in the gas and the condensed phase. TeraChem’s speed stems from the reformulation of conventional electronic structure theories in terms of a set of individually optimized high-performance electronic structure operations (e.g., Coulomb and exchange matrix builds, one- and two-particle density matrix builds) and rank-reduction techniques (e.g., tensor hypercontraction). Recent efforts have encapsulated these core operations and provided language-agnostic interfaces. Finally, this greatly increases the accessibility and flexibility of TeraChem as a platform to develop new electronic structure methods on GPUs and provides clear optimization targets for emerging parallel computing architectures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Entanglement universality of two-qubit X-states

We demonstrate that for every two-qubit state there is a X-counterpart, i.e., a corresponding two-qubit X-state of same spectrum and entanglement, as measured by concurrence, negativity or relative entropy of entanglement. By parametrizing the set of two-qubit X-states and a family of unitary transformations that preserve the sparse structure of a two-qubit X-state density matrix, we obtain the parametric form of a unitary transformation that converts arbitrary two-qubit states into their X-counterparts. Moreover, we provide a semi-analytic prescription on how to set the parameters of this unitary transformation in order to preserve concurrence or negativity. We also explicitly construct a set of X-state density matrices, parametrized by their purity and concurrence, whose elements are in one-to-one correspondence with the points of the concurrence versus purity (CP) diagram for generic two-qubit states. - Highlights: • Parametrization of separable, entangled and rank-specific two-qubit X-states. • Construction of a set of two-qubit X-states exhausting a two-qubit CP-diagram. • Parametrization of a disentangling unitary transformation for any two-qubit X-state. • Unitary transformation of any two-qubit state into a X-state of same entanglement.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

BCS-BEC crossover in a (t 2g ) 4 excitonic magnet

The condensation of spin-orbit-induced excitons in t 2 g 4 electronic systems is attracting considerable attention. At large Hubbard U , antiferromagnetism was proposed to emerge from the Bose-Einstein Condensation (BEC) of triplons ( J eff = 1 ). Furthermore, we show that even at intermediate U regimes, the spin-orbit exciton condensation is possible leading also to staggered magnetic order. The canonical electron-hole excitations (excitons) transform into local triplon excitations at large U , and this BEC strong coupling regime is smoothly connected to the intermediate U excitonic insulator region. We solved the degenerate three-orbital Hubbard model with spin-orbit coupling ( λ ) in one dimension using the density matrix renormalization group, while in two dimensions we use the Hartree-Fock approximation (HFA). Employing these techniques, we provide the full λ versus U phase diagrams for both one- and two-dimensional lattices. Our main result is that at intermediate Hubbard U , increasing λ at fixed U the system transitions from an incommensurate spin-density-wave metal to a Bardeen-Cooper-Schrieffer (BCS) excitonic insulator, with coherence length r coh of O ( a ) and O ( 10 a ) in 1 d and 2 d , respectively, with a being the lattice spacing. Further increasing λ , the system eventually crosses over to the BEC limit (with r coh ≪ a ).

1-dimensional systems↗

Origin of the magnetic and orbital ordering in α-Sr 2 CrO 4

Motivated by recent experimental progress in transition metal oxides with the K 2 NiF 4 structure, in this study we investigate the magnetic and orbital ordering in α-Sr 2 CrO 4 . Using first principles calculations, first we derive a three-orbital Hubbard model, which reproduces the ab initio band structure near the Fermi level. The unique reverse splitting of t 2g orbitals in α-Sr 2 CrO 4 , with the 3d 2 electronic configuration for the Cr 4+ oxidation state, opens up the possibility of orbital ordering in this material. Using real-space Hartree-Fock for multi-orbital systems, we constructed the ground state phase diagram for the two dimensional compound α-Sr 2 CrO 4 . We found stable ferromagnetic, antiferromagnetic, antiferro-orbital, and staggered orbital stripe ordering in robust regions of the phase diagram. Furthermore, using the density matrix renormalization group method for two-leg ladders with the realistic hopping parameters of α-Sr 2 CrO 4 , we explore magnetic and orbital ordering for experimentally relevant interaction parameters. Again, we find a clear signature of antiferromagnetic spin ordering along with antiferro-orbital ordering at moderate to large Hubbard interaction strength. We also explore the orbital-resolved density of states with Lanczos, predicting insulating behavior for the compound α-Sr 2 CrO 4 , in agreement with experiments. Finally, an intuitive understanding of the results is provided based on a hierarchy between orbitals, with d xy driving the spin order, while electronic repulsion and the effective one dimensionality of the movement within the d xz and d yz orbitals driving the orbital order.

36 MATERIALS SCIENCE↗

Optical gain for the interband optical transition in InAsP/InP quantum well wire in the influence of laser field intensity

Intense high frequency laser field induced electronic and optical properties of heavy hole exciton in the InAs{sub 0.8}P{sub 0.2}/InP quantum wire is studied taking into account the geometrical confinement effect. Laser field related exciton binding energies and the optical band gap in the InAs{sub 0.8}P{sub 0.2}/InP quantum well wire are investigated. The optical gain, for the interband optical transition, as a function of photon energy, in the InAs{sub 0.8}P{sub 0.2}/InP quantum wire, is obtained in the presence of intense laser field. The compact density matrix method is employed to obtain the optical gain. The obtained optical gain in group III-V narrow quantum wire can be applied for achieving the preferred telecommunication wavelength.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Triangular lattice Hubbard model physics at intermediate temperatures

Moiré systems offer an exciting playground to study the many-body effects of strongly correlated electrons in regimes that are not easily accessible in conventional material settings. Motivated by a recent experiment on WSe 2 /WS 2 moiré bilayers [Y. Tang et al., Nature (London) 579, 353 (2020)], which realized a triangular superlattice with a small hopping (of approximately 10 Kelvin), with tunable density of holes, we explore the Hubbard model on the triangular lattice for intermediate temperatures t ≲ T < U. Employing finite-temperature Lanczos calculations and closely following the fitting protocols used in the experiment, we recover the observed trends in the reported Curie-Weiss temperature Θ with filling, using the reported interaction strength U/t=20. Here, we focus on the large increase of |Θ| on decreasing the density below half filling and the sign change of Θ at higher fillings, which signals the onset of ferromagnetism. The increase in |Θ| is also seen in the t–J model (the low-energy limit of the Hubbard model) in the intermediate temperature range, which we clarify is opposite to the trend in its high temperature limit. Differences between the low, intermediate, and high temperature regimes are discussed. Our numerical calculations also capture the crossover between short-range antiferromagnetic to ferromagnetic order in the intermediate temperature regime, a result broadly consistent with the experimental findings. We find that this behavior is a finite-temperature remnant of the underlying zero-temperature phase transition, which we explore with ground-state density matrix renormalization group calculations. We provide evidence of ferromagnetism characterized by weak (but robust) correlations that explain the small Θ seen in the experiment.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Time-dependent approach to inelastic scattering spectroscopies in and away from equilibrium: Beyond perturbation theory

We propose a nonperturbative numerical approach to calculate the spectrum of a many-body Hamiltonian with time and momentum resolution by exactly recreating a scattering event using the time-dependent Schrödinger equation. Akin to an actual inelastic scattering experiment, we explicitly account for the incident and scattered particles (e.g., photons, neutrons, electrons, etc.) in the Hamiltonian and obtain the spectrum by measuring the energy and momentum lost by the particle after interacting with the sample. We illustrate the method by calculating the spin excitations of a Mott-insulating Hubbard chain after a sudden quench with the aid of the time-dependent density matrix renormalization group method. Our formalism can be applied to different forms of spectroscopies, such as neutron and Compton scattering and electron-energy-loss spectroscopy, as an example.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Linear Light Amplifier and Amplification of N-Photon States

We consider a linear quantum amplifier consisting of NA two-level atoms and study the problem of amplification of N-photon states. The N-photon states are associated with N-quantum states of the harmonic oscillator. We show that the process of interaction of the electromagnetic field with atoms can be associated with some transformation of the phase space and functions defined on this phase space. We consider the Husimi functions QN(q, p) of N-quantum states of the harmonic oscillator, which are defined on the phase space, investigate transformation of these functions, and find an explicit form of the density matrix of the amplified N-photon state. © 2019, Springer Science+Business Media, LLC, part of Springer Nature.

60 APPLIED LIFE SCIENCES↗

Structure and dynamics of H{sub 2}O vis-á-vis phenylalanine recognition at a DPPC lipid membrane via interfacial H-bond types: Insights from polarized FT-IRRAS and ADMP simulations

Preferential and enantioselective interactions of L-/D-Phenylalanine (L-Phe and D-Phe) and butoxycarbonyl-protected L-/D-Phenylalanine (LPA and DPA) as guest with 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (L-DPPC) as host were tapped by using real time Fourier transform infrared reflection absorption spectroscopy (FT-IRRAS). Polarization-modulated FT-IRRAS of DPPC monolayers above the phenylalanine modified subphases depicted fine structure/conformation differences under considerations of controlled 2D surface pressure. Selective molecular recognition of D-enantiomer over L-enantiomer driven by the DPPC head group via H-bonding and electrostatic interactions was evident spectroscopically. Accordingly, binding constants (K) of 145, 346, 28, and 56 M{sup −1} for LPA, DPA, L-Phe, and D-Phe, respectively, were estimated. The real time FT-IRRAS water bands were strictly conformation sensitive. The effect of micro-solvation on the structure and stability of the 1:1 diastereomeric L-lipid⋯, LPA/DPA and L-lipid⋯, (L/D)-Phe adducts was investigated with the aid of Atom-centered Density Matrix Propagation (ADMP), a first principle quantum mechanical molecular dynamics approach. The phosphodiester fragment was the primary site of hydration where specific solvent interactions were simulated through single- and triple- “water-phosphate” interactions, as water cluster’s “tetrahedral dice” to a “trimeric motif” transformation as a partial de-clusterization was evident. Under all the hydration patterns considered in both static and dynamic descriptions of density functional theory, L-lipid/D-amino acid enantiomer adducts continued to be stable structures while in dynamic systems, water rearranged without getting “squeezed-out” in the process of recognition. In spite of the challenging computational realm of this multiscale problem, the ADMP simulated molecular interactions complying with polarized vibrational spectroscopy unraveled a novel route to chiral recognition and interfacial water structure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Electric field induced optical gain of a hydrogenic impurity in a Cd{sub 0.8}Zn{sub 0.2}Se/ZnSe parabolic quantum dot

The dependence of electric field on the electronic and optical properties is investigated in a Cd{sub 0.8}Zn{sub 0.2}Se/ZnSe quantum dot. The hydrogenic binding energy, in the presence of electric field, is calculated with the spatial confinement effect. The electric field dependent optical gain with the photon energy is found using compact density matrix method. The results show that the electric field has a great influence on the optical properties of II-VI semiconductor quantum dot.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Lorentzian geometry for detecting qubit entanglement

We describe a new approach based on Lorentzian geometry to detect qubit entanglement. The treatment is based physically, on the causal structure of Minkowski spacetime, and mathematically, on a Lorentzian Singular Value Decomposition. A surprising feature is the natural emergence of “Energy conditions” used in Relativity. All states satisfy a “Dominant Energy Condition” (DEC) and separable states satisfy the Strong Energy Condition(SEC), while entangled states violate the SEC. We thus propose a test for two qubit entanglement which is an alternative to the positive partial transpose (PPT) test. This test is based on the partial Lorentz transformation (PLT) on individual qubits. Apart from testing for entanglement, our approach also enables us to construct a separable form for the density matrix in those cases where it exists. Our approach leads to a simple graphical three dimensional representation of the state space which shows the entangled states within the set of all states.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗