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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Skyrmion superconductivity: DMRG evidence for a topological route to superconductivity

It was recently suggested that the topology of magic-angle twisted bilayer graphene's (MATBG) flat bands could provide a novel mechanism for superconductivity distinct from both weakly coupled BCS theory and the d-wave phenomenology of the high-T c cuprates. In this work, we examine this possibility using a density matrix renormalization group (DMRG) study of a model which captures the essential features of MATBG's symmetry and topology. Here, using large-scale cylinder-DMRG calculations to obtain the ground state and its excitations as a function of the electron doping, we find clear evidence for superconductivity driven by the binding of electrons into charge-2e skyrmions. Remarkably, this binding is observed even in the regime where the unscreened Coulomb repulsion is by far the largest energy scale, demonstrating the robustness of this topological, all-electronic pairing mechanism.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Modern quantum chemistry with [Open]Molcas

MOLCAS/OpenMolcas is an ab initio electronic structure program providing a large set of computational methods from Hartree–Fock and density functional theory to various implementations of multiconfigurational theory. This article provides a comprehensive overview of the main features of the code, specifically reviewing the use of the code in previously reported chemical applications as well as more recent applications including the calculation of magnetic properties from optimized density matrix renormalization group wave functions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Dimerization and spin decoupling in a two-leg Heisenberg ladder with frustrated trimer rungs

We study the antiferromagnetic spin-half Heisenberg ladder in the presence of an additional frustrating rung spin which is motivated and relevant also for the description of real two-dimensional materials such as the two-dimensional trimer magnet Ba 4 Ir 3 O 10 . We study the zero-temperature phase diagram, where we combine numerical and analytical methods into an overall consistent description. All numerical simulations are also accompanied by studies of the dynamical spin structure factor obtained via the density matrix renormalization group. Overall, we find in the regime of strong rung coupling a gapped dimerized phase related to competing symmetry sectors in Hilbert space that ultimately results in frustration-driven spin-Peierls transition. In the weak rung-coupling regime, the system is uniform, yet shows a gapped spinon continuum together with a sharp coherent low-energy branch which renders the system critical overall. In either case, the additional rung spin quickly get sidelined and nearly decouple in the regime when their bare coupling to the ladder is weakened

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Quench of non-Markovian coherence in the deep sub-Ohmic spin–boson model: A unitary equilibration scheme

The deep sub-Ohmic spin–boson model shows a longstanding non-Markovian coherence at low temperature. Motivating to quench this robust coherence, the thermal effect is unitarily incorporated into the time evolution of the model, which is calculated by the adaptive time-dependent density matrix renormalization group algorithm combined with the orthogonal polynomials theory. Via introducing a unitary heating operator to the bosonic bath, the bath is heated up so that a majority portion of the bosonic excited states is occupied. It is found in this situation the coherence of the spin is quickly quenched even in the coherent regime, in which the non-Markovian feature dominates. With this finding we come up with a novel way to implement the unitary equilibration, the essential term of the eigenstate-thermalization hypothesis, through a short-time evolution of the model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Measurements and simulations of the optical gain and anti-reflection coating modal reflectivity in quantum cascade lasers with multiple active region stacks

We report spectrally resolved gain measurements and simulations for quantum cascade lasers (QCLs) composed of multiple heterogeneous stacks designed for broadband emission in the mid-infrared. The measurement method is first demonstrated on a reference single active region QCL based on a double-phonon resonance design emitting at 7.8 μm. It is then extended to a three-stack active region based on bound-to-continuum designs with a broadband emission range from 7.5 to 10.5 μm. A tight agreement is found with simulations based on a density matrix model. The latter implements exhaustive microscopic scattering and dephasing sources with virtually no fitting parameters. The quantitative agreement is furthermore assessed by measuring gain coefficients obtained by studying the threshold current dependence with the cavity length. These results are particularly relevant to understand fundamental gain mechanisms in complex semiconductor heterostructure QCLs and to move towards efficient gain engineering. Finally, the method is extended to the measurement of the modal reflectivity of an anti-reflection coating deposited on the front facet of the broadband QCL.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Extended hierarchy equation of motion for the spin-boson model

An extended hierarchy equation of motion (HEOM) is proposed and applied to study the dynamics of the spin-boson model. In this approach, a complete set of orthonormal functions are used to expand an arbitrary bath correlation function. As a result, a complete dynamic basis set is constructed by including the system reduced density matrix and auxiliary fields composed of these expansion functions, where the extended HEOM is derived for the time derivative of each element. The reliability of the extended HEOM is demonstrated by comparison with the stochastic Hamiltonian approach under room-temperature classical ohmic and sub-ohmic noises and the multilayer multiconfiguration time-dependent Hartree theory under zero-temperature quantum ohmic noise. Upon increasing the order in the hierarchical expansion, the result obtained from the extended HOEM systematically converges to the numerically exact answer.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Many-Body Effects in FeN4 Center Embedded in Graphene

We introduce a computational approach to study porphyrin-like transition metal complexes, bridging density functional theory and exact many-body techniques, such as the density matrix renormalization group (DMRG). We first derive a multi-orbital Anderson impurity Hamiltonian starting from first principles considerations that qualitatively reproduce generalized gradient approximation (GGA)+U results when ignoring inter-orbital Coulomb repulsion U ′ and Hund exchange J. An exact canonical transformation is used to reduce the dimensionality of the problem and make it amenable to DMRG calculations, including all many-body terms (both intra- and inter-orbital), which are treated in a numerically exact way. We apply this technique to FeN 4 centers in graphene and show that the inclusion of these terms has dramatic effects: as the iron orbitals become single occupied due to the Coulomb repulsion, the inter-orbital interaction further reduces the occupation, yielding a non-monotonic behavior of the magnetic moment as a function of the interactions, with maximum polarization only in a small window at intermediate values of the parameters. Furthermore, U ′ changes the relative position of the peaks in the density of states, particularly on the iron d z 2 orbital, which is expected to affect the binding of ligands greatly.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Non-Markovian dynamics of quantum open systems embedded in a hybrid environment

Quantum systems of interest are typically coupled to several quantum channels (more generally environments). In this paper, we develop an exact stochastic Schrödinger equation for an open quantum system coupled to a hybrid environment containing both bosonic and fermionic particles. Such a stochastic differential equation may be obtained directly from a microscopic model through employing a classical complex Gaussian noise and a non-commutative fermionic noise to simulate the hybrid bath. As an immediate application of our developed stochastic approach, we show that the evolution of the reduced density matrix can be derived by taking the average over both the bosonic noise and the fermionic noise. Three specific examples are given in this paper to illustrate that the hybrid quantum trajectory is fully consistent with the standard quantum mechanics. Our examples also shed new light on the special features exhibited by the fermionic bath and bosonic bath. - Highlights: • Exact dynamic equation for quantum open system coupled to a hybrid bath is derived. • The equation is consistent with standard quantum mechanics. • The dynamic equation derived is useful in exploring non-Markovian features.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Topological Interface between Pfaffian and Anti-Pfaffian Order in $\textit{ν}$ = 5/2 Quantum Hall Effect

A recent thermal Hall experiment triggered renewed interest in the problem of $\textit{ν}$ = 5/2 quantum Hall effect, which motivated novel interpretations based on the formation of mesoscopic puddles made of Pfaffian and anti-Pfaffian topological orders. Here, we study an interface between the Pfaffian and anti-Pfaffian states, which may play crucial roles in thermal transport, by means of state-of-the-art, density-matrix renormalization group simulations. We demonstrate that an intrinsic electric dipole moment emerges at the interface, similar to the “$\textit{p–n}$” junction sandwiched between $\textit{N}$-type and $\textit{P}$-type semiconductor. Importantly, in this work we elucidate the topological origin of this dipole moment, whose formation is to counterbalance the mismatch of guiding-center Hall viscosity of bulk Pfaffian and anti-Pfaffian states. In addition, these results imply that the formation of a dipole moment could be helpful to stabilize the puddles made of Pfaffian and anti-Pfaffian states in experimental conditions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Evaluation of two-particle properties within finite-temperature self-consistent one-particle Green’s function methods: Theory and application to GW and GF2

One-particle Green’s function methods can model molecular and solid spectra at zero or non-zero temperatures. One-particle Green’s functions directly provide electronic energies and one-particle properties, such as dipole moment. However, the evaluation of two-particle properties, such as $\langle$S 2 $\rangle$ and $\langle$N 2 $\rangle$, can be challenging because they require a solution of the computationally expensive Bethe–Salpeter equation to find two-particle Green’s functions. We demonstrate that the solution of the Bethe–Salpeter equation can be completely avoided. Applying the thermodynamic Hellmann–Feynman theorem to self-consistent one-particle Green’s function methods, we derive expressions for two-particle density matrices in a general case and provide explicit expressions for GF2 and GW methods. Such density matrices can be decomposed into an antisymmetrized product of correlated one-electron density matrices and the two-particle electronic cumulant of the density matrix. Cumulant expressions reveal a deviation from ensemble representability for GW, explaining its known deficiencies. We analyze the temperature dependence of $\langle$S 2 $\rangle$ and $\langle$N 2 $\rangle$ for a set of small closed-shell systems. Interestingly, both GF2 and GW show a non-zero spin contamination and a non-zero fluctuation of the number of particles for closed-shell systems at the zero-temperature limit.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Multi-level coupled cluster theory

We present a general formalism where different levels of coupled cluster theory can be applied to different parts of the molecular system. The system is partitioned into subsystems by Cholesky decomposition of the one-electron Hartree-Fock density matrix. In this way the system can be divided across chemical bonds without discontinuities arising. The coupled cluster wave function is defined in terms of cluster operators for each part and these are determined from a set of coupled equations. The total wave function fulfills the Pauli-principle across all borders and levels of electron correlation. We develop the associated response theory for this multi-level coupled cluster theory and present proof of principle applications. The formalism is an essential tool in order to obtain size-intensive complexity in the calculation of local molecular properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Study of the reaction π–A π{sup +}π{sup –}π{sup –}A at large statistics with VES setup

Partial wave analysis of the π–A π{sup +}π{sup –}π{sup –} system produced by 29 GeV/cπ{sup –} beam on a beryllium target is presented. About 30 × 10{sup 6} vertical bar events in the wide t′ vertical bar range 0–0.8 GeV{sup 2}/c{sup 2} are collected with upgraded VES setup. The size of the data sample is 2.5 times larger than one previously analyzed by VES. Data are analyzed using formalism of the density matrix with unlimited rank. We discuss status of the a{sub 1}(1420) a{sub 2}(1700) a{sub 3}(1875) states and a structure of exotic ρ(770)π P-wave with J{sup PC} = 1{sup -+}. Parameters of a{sub 3}(1875) are estimated as M = 1985 ± 20 MeV/c{sup 2}, Γ = 200 ± 50 MeV/c{sup 2} (preliminary)

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Quantum Spin Torque Driven Transmutation of an Antiferromagnetic Mott Insulator

The basic model of spin-transfer torque (STT) in antiferromagnetic spintronics considers the exchange of angular momentum between quantum spins of flowing electrons and noncollinear-to-them localized spins treated as classical vectors. These vectors are assumed to realize Néel order in equilibrium, ↑ ↓ ∙∙∙ ↑ ↓, and their STT-driven dynamics is described by the Landau-Lifshitz-Gilbert (LLG) equation. However, many experimentally employed materials (such as archetypal NiO) are strongly electron-correlated antiferromagnetic Mott insulators (AFMIs) whose localized spins form a ground state quite different from the unentangled Néel state | ↑ ↓ ∙∙∙ ↑ ↓$\rangle$. The true ground state is entangled by quantum spin fluctuations, leading to the expectation value of all localized spins being zero, so that LLG dynamics of classical vectors of fixed length rotating due to STT cannot even be initiated. Instead, a fully quantum treatment of both conduction electrons and localized spins is necessary to capture the exchange of spin angular momentum between them, denoted as quantum STT. We use a recently developed time-dependent density matrix renormalization group approach to quantum STT to predict how injection of a spin-polarized current pulse into a normal metal layer coupled to an AFMI overlayer via exchange interaction and possibly small interlayer hopping—mimicking, e.g., topological-insulator/NiO bilayer employed experimentally—will induce a nonzero expectation value of AFMI localized spins. This new nonequilibrium phase is a spatially inhomogeneous ferromagnet with a zigzag profile of localized spins. The total spin absorbed by AFMI increases with electron-electron repulsion in AFMIs, as well as when the two layers do not exchange any charge.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Dielectric tensor of low-dimensional metal systems

The dielectric tensor of a low-dimensional metal system has been introduced on the basis of the density matrix in the relaxation time approximation. The properties of this tensor have been analyzed. It has been proved that anisotropy and nonlocality are decisive features of the response of low-dimensional systems to an electromagnetic field. In particular, the expression has been derived for the dielectric tensor of nanometer- thick metal films. It has been shown that the dielectric tensor components can be reduced to the Drude dielectric function for a homogeneous metal in the case when the film thickness considerably exceeds the effective electron mean free path. The application of the classical distribution function for describing electrons in the film is justified under these conditions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Correlated Dirac–Coulomb–Breit multiconfigurational self-consistent-field methods

The fully correlated frequency-independent Dirac–Coulomb–Breit Hamiltonian provides the most accurate description of electron–electron interaction before going to a genuine relativistic quantum electrodynamics theory of many-electron systems. In this work, we introduce a correlated Dirac–Coulomb–Breit multiconfigurational self-consistent-field method within the frameworks of complete active space and density matrix renormalization group. In this approach, the Dirac–Coulomb–Breit Hamiltonian is included variationally in both the mean-field and correlated electron treatment. Here, we also analyze the importance of the Breit operator in electron correlation and the rotation between the positive- and negative-orbital space in the no-virtual-pair approximation. Atomic fine-structure splittings and lanthanide contraction in diatomic fluorides are used as benchmark studies to understand the contribution from the Breit correlation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Precision study of the massive Schwinger model near quantum criticality

We perform a numerical analysis of the massive Schwinger model in the presence of a background electric field. Using the Density Matrix Renormalization Group approach, we efficiently compute the spectrum of the Schwinger model on a staggered lattice with up to 3000 qubits. As a result, we achieve a precise computation of the critical mass of the massive Schwinger model to five digits using four different “criticality criteria,” observing perfect agreement among them Additionally, we discuss the effect of a four-fermion operator deformation of the Schwinger model and compute the critical mass for various values of the deformation parameter.

Critical phenomena↗
DOE OSTI2014

Formation and ultraslow propagation of infrared solitons in graphene under an external magnetic field

Unusual dispersion relation of graphene nanoribbons for electrons can lead to an exceptionally strong optical response in the infrared regime and exhibits a very good tunable frequency. According to quantum optics and solid-material scientific principles, here we show the possibility to generate ultraslow infrared bright and dark solitons in graphene under the action of strong magnetic and infrared laser fields. By means of quantum-mechanical density-matrix formalism, we derive the equations of motion that govern the nonlinear evolution of the probe-pulse envelope in this scheme. It is found that, by properly choosing the parameters of the system, the formation and ultraslow propagation of infrared spatial solitons originate from the balance between nonlinear effects and the dispersion properties of the graphene under infrared excitation. Moreover, the unique electronic properties and selection rules near the Dirac point provide more freedom for us to study the linear and nonlinear dynamical responses of the photonics and graphene system. These results may have potential applications in telecommunication and optical information processing.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2024

QuTree: A tree tensor network package

Here we present QuTree, a C++ library for tree tensor network approaches. QuTree provides class structures for tensors, tensor trees, and related linear algebra functions that facilitate the fast development of tree tensor network approaches such as the multilayer multiconfigurational time-dependent Hartree approach or the density matrix renormalization group approach and its various extensions. We investigate the efficiency of relevant tensor and tensor network operations and show that the overhead for managing the network structure is negligible, even in cases with a million leaves and small tensors. QuTree focuses on providing simple, high-level routines while retaining easy access to the backend to facilitate novel developments. We demonstrate the capabilities of the package by computing the eigenstates of coupled harmonic oscillator Hamiltonians and performing random circuit simulations on a virtual quantum computer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗