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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 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Where is the Quantum Spin Nematic?

We provide strong evidence of the spin-nematic state in a paradigmatic ferro-antiferromagnetic J 1 –J 2 model using analytical and density-matrix renormalization group methods. In zero field, the attraction of spin-flip pairs leads to a first-order transition and no nematic state, while pair repulsion at larger J 2 stabilizes the nematic phase in a narrow region near the pair-condensation field. A devil’s staircase of multipair condensates is conjectured for weak pair attraction. A suppression of the spin-flip gap by many-body effects leads to an order-of-magnitude contraction of the nematic phase compared to naïve expectations. Here, the proposed phase diagram should be broadly valid.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

SU-E-T-191: First Principle Calculation of Quantum Yield in Photodynamic Therapy

Purpose: We present a first-principle method to calculate the spin transfer efficiency in oxygen induced by any photon fields especially in MeV energy range. The optical pumping is mediated through photosensitizers, e.g., porphyrin and/or ensemble of quantum dots. Methods: Under normal conditions, oxygen molecules are in the relatively non-reactive triplet state. In the presence of certain photosensitizer compounds such as porphyrins, electromagnetic radiation of specific wavelengths can excite oxygen to highly reactive singlet state. With selective uptake of photosensitizers by certain malignant cells, photon irradiation of phosensitized tumors can lead to selective killing of cancer cells. This is the basis of photodynamic therapy (PDT). Despite several attempts, PDT has not been clinically successful except in limited superficial cancers. Many parameters such as photon energy, conjugation with quantum dots etc. can be potentially combined with PDT in order to extend the role of PDT in cancer management. The key quantity for this optimization is the spin transfer efficiency in oxygen by any photon field. The first principle calculation model presented here, is an attempt to fill this need. We employ stochastic density matrix description of the quantum jumps and the rate equation methods in quantum optics based on Markov/Poisson processes and calculate time evolution of the population of the optically pumped singlet oxygen. Results: The results demonstrate the feasibility of our model in showing the dependence of the optical yield in generating spin-singlet oxygen on the experimental conditions. The adjustable variables can be tuned to maximize the population of the singlet oxygen hence the efficacy of the photodynamic therapy. Conclusion: The present model can be employed to fit and analyze the experimental data and possibly to assist researchers in optimizing the experimental conditions in photodynamic therapy.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

A projected approximation to strongly contracted N-electron valence perturbation theory for DMRG wavefunctions

A novel approach to strongly contracted N-electron valence perturbation theory (SC-NEVPT2) as a means of describing dynamic electron correlation for quantum chemical density matrix renormalization group (DMRG) calculations is presented. In this approach the strongly contracted perturber functions are projected onto a renormalized Hilbert space. Compared to a straightforward implementation of SC-NEVPT2 with DMRG wavefunctions, the computational scaling and storage requirements are reduced. This favorable scaling opens up the possibility of calculations with larger active spaces. A specially designed renormalization scheme ensures that both the electronic ground state and the perturber functions are well represented in the renormalized Hilbert space. Test calculations on the N{sub 2} and [Cu{sub 2}O{sub 2}(en){sub 2}]{sup 2+} demonstrate some key properties of the method and indicate its capabilities.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Spinon Fermi Surface in a Cluster Mott Insulator Model on a Triangular Lattice and Possible Application to 1 T –TaS 2

1T-TaS 2 is a cluster Mott insulator on the triangular lattice with 13 Ta atoms forming a star of David cluster as the unit cell. We derive a two-dimensional XXZ spin-1/2 model with a four-spin ring exchange term to describe the effective low energy physics of a monolayer 1T-TaS 2 , where the effective spin-1/2 degrees of freedom arises from the Kramers degenerate spin-orbital states on each star of David. Here, a large scale density matrix renormalization group simulation is further performed on this effective model and we find a gapless spin liquid phase with a spinon Fermi surface at a moderate to large strength region of the four-spin ring exchange term. All peaks in the static spin structure factor are found to be located on the “2k F ” surface of a half-filled spinon on the triangular lattice. Experiments to detect the spinon Fermi surface phase in 1T-TaS 2 are discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Design Rules for Open-Shell Molecular Wires: Insights from Correlated Many-Body Transport

Open-shell π-conjugated systems have emerged as promising molecular wires that can sustain unusually high low-bias conductance over tens of nanometers. However, predictive design rules remain limited because near-degeneracy and spin polarization give rise to correlated electronic states that are not reliably captured by standard density functional theory and Landauer transport descriptions. Here, we establish physically transparent design rules for long-range, weakly length-dependent charge transport based on the interplay between bond-length alternation and electron–electron interactions. Using a fully correlated transport framework that combines density matrix renormalization group calculations with nonequilibrium Green’s function embedding, we show that weak dimerization maintains spatially extended edge states, while moderate on-site interaction stabilizes open-shell character without excessively separating transport-relevant resonances. This balance yields zero-bias transmission that is largely insensitive to molecular length, providing a route to connect chemically tunable structure to correlated transport beyond mean-field descriptions.

Charge transport↗
DOE OSTI2017

Polarization of Coronal Forbidden Lines

Since the magnetic field is responsible for most manifestations of solar activity, one of the most challenging problems in solar physics is the diagnostics of solar magnetic fields, particularly in the outer atmosphere. To this end, it is important to develop rigorous diagnostic tools to interpret polarimetric observations in suitable spectral lines. This paper is devoted to analyzing the diagnostic content of linear polarization imaging observations in coronal forbidden lines. Although this technique is restricted to off-limb observations, it represents a significant tool to diagnose the magnetic field structure in the solar corona, where the magnetic field is intrinsically weak and still poorly known. We adopt the quantum theory of polarized line formation developed in the framework of the density matrix formalism, and synthesize images of the emergent linear polarization signal in coronal forbidden lines using potential-field source-surface magnetic field models. The influence of electronic collisions, active regions, and Thomson scattering on the linear polarization of coronal forbidden lines is also examined. It is found that active regions and Thomson scattering are capable of conspicuously influencing the orientation of the linear polarization. These effects have to be carefully taken into account to increase the accuracy of the field diagnostics. We also found that linear polarization observation in suitable lines can give valuable information on the long-term evolution of the magnetic field in the solar corona.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Plaquette valence bond state in the spin-$\frac{1}{2}$ J 1 –J 2 XY model on the square lattice

Here, we studied the ground-state phase diagram of spin-1/2 J 1 –J 2 XY model on the square lattice with first-neighbor J 1 and second-neighbor J 2 antiferromagnetic interactions using both infinite density matrix renormalization group (iDMRG) and DMRG approaches. We show that a plaquette valence bond phase is realized in an intermediate region 0.50 ≤ J 2 /J 1 < 0.54 between a Néel magnetic ordered phase at J 2 /J 1 < 0.50 and a stripy magnetic ordered phase at J 2 /J 1 ≥ 0.54 . The plaquette valence bond phase is characterized by finite dimer orders in both the horizontal and vertical directions. Contrary to the spin-1/2 J 1 –J 2 Heisenberg model, we do not find numerical evidence for a quantum spin liquid phase in the J 1 –J 2 XY model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

On an extension problem for density matrices

We investigate the problem of the existence of a density matrix {rho}{sub 123} on a Hilbert space H{sub 1} Circled-Times H{sub 2} Circled-Times H{sub 3} with given partial traces {rho}{sub 12}= Tr{sub 3} {rho}{sub 123} and {rho}{sub 23}= Tr{sub 1} {rho}{sub 123}. While we do not solve this problem completely, we offer partial results in the form of some necessary and some sufficient conditions on {rho}{sub 12} and {rho}{sub 23}. The quantum case differs markedly from the classical (commutative) case, where the obvious necessary compatibility condition suffices, namely, Tr{sub 1} {rho}{sub 12}= Tr{sub 3}{rho}{sub 23}.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Global quantum phase diagram and non-Abelian chiral spin liquid in a spin- 3 2 square-lattice antiferromagnet

Since strong quantum fluctuations are essential for the emergence of quantum spin liquids, there have been extensive exploration and identification of spin liquid candidates in spin-$\frac{1}{2}$ systems, while such activities are rare in higher spin systems. Here we report an example of non-Abelian chiral spin liquid emerging in a spin-$\frac{3}{2}$ Heisenberg model on a square lattice. By tuning Heisenberg exchange interaction and scalar chirality interaction, we map out a quantum phase diagram enclosing three conventional magnetic orders and a chiral spin liquid based on density-matrix renormalization group studies. The nature of the spin liquid is identified as a long-sought bosonic version of the Read-Rezayi state that supports non-Abelian Fibonacci anyonic statistics, identified by the ground state entanglement spectrum. Significantly, we establish that the non-Abelian chiral spin liquid emerges through the enlarged local degrees of freedom and enhanced quantum fluctuations near the classical phase boundaries of competing magnetic orders. Finally, our numerical discovery of an exotic quantum spin liquid in a spin-$\frac{3}{2}$ system suggests a route for discovering fractionalized quantum phases in frustrated higher spin magnetic compounds.

2-dimensional systems↗
DOE OSTI2015

Realization of optical bistability and multistability in Landau-quantized graphene

The solution of input-output curves in an optical ring cavity containing Landau-quantized graphene is theoretically investigated taking the advantage of density-matrix method. It is found that under the action of strong magnetic and infrared laser fields, one can efficiently reduce the threshold of the onset of optical bistability (OB) at resonance condition. At non-resonance condition, we observed that graphene metamaterial can support the possibility to obtain optical multistability (OM), which is more practical in all-optical switching or coding elements. We present an analytical approach to elucidate our simulations. Due to very high infrared optical nonlinearity of graphene stemming from very unique and unusual properties of quantized Landau levels near the Dirac point, such controllability on OB and OM may provide new technological possibilities in solid state quantum information science.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Quantum dynamics simulations of the 2D spectroscopy for exciton polaritons

We develop an accurate and numerically efficient non-adiabatic path-integral approach to simulate the non-linear spectroscopy of exciton–polariton systems. This approach is based on the partial linearized density matrix approach to model the exciton dynamics with explicit propagation of the phonon bath environment, combined with a stochastic Lindblad dynamics approach to model the cavity loss dynamics. Through simulating both linear and polariton two-dimensional electronic spectra, we systematically investigate how light–matter coupling strength and cavity loss rate influence the optical response signal. Our results confirm the polaron decoupling effect, which is the reduced exciton–phonon coupling among polariton states due to the strong light–matter interactions. We further demonstrate that the polariton coherence time can be significantly prolonged compared to the electronic coherence outside the cavity.

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

Examining the order-of-limits problem and lattice constant performance of the Tao–Mo functional

In their recent communication a semi-local density functional derived from the density matrix expansion of the exchange hole localised by a general coordinate transformation. We show that the order-of-limits problem present in the functional, dismissed as harmless in the original publication, causes severe errors in predicted phase transition pressures. We also show that the claim that lattice volume prediction accuracy exceeds that of existing similar functionals was based on comparison to reference data that misses anharmonic zero-point expansion and consequently overestimates accuracy. Here, by highlighting these omissions, we give a more accurate assessment of the Tao-Mo functional and show a possible direction for resolving the order-of-limits problem.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Coexistence of non-Abelian chiral spin liquid and magnetic order in a spin-1 antiferromagnet

We study the ground-state properties of a spin-1 Heisenberg model on a square lattice with the first- and second-nearest-neighbor antiferromagnetic couplings $J_1$ and $J_2$ and a three-spin scalar chirality term $J_\chi$. Using the density matrix renormalization group calculation, we map out a global phase diagram including various magnetic order phases and an emergent quantum spin liquid phase. The nature of the spin liquid is identified as a bosonic non-Abelian Moore-Read state from the fingerprint of the entanglement spectra and identification of a full set of topological sectors. We further unveil a stripe magnetic order coexisting with this spin liquid. Furthermore, our results not only establish a rare example of non-Abelian spin liquids in simple spin systems but also demonstrate the coexistence of fractionalized excitations and magnetic order beyond mean-field descriptions.

2-dimensional systems↗
DOE OSTI2021

Nonequilibrium optical response of a one-dimensional Mott insulator

We define, compute, and analyze the nonequilibrium differential optical conductivity of the one-dimensional extended Hubbard model at half-filling after applying a pump pulse, using the time-dependent density matrix renormalization group method. The melting of the Mott insulator is accompanied by a suppression of the local magnetic moment and ensuing photogeneration of doublon-holon pairs. The differential optical conductivity reveals (i) mid-gap states related to parity-forbidden optical states and (ii) strong renormalization and hybridization of the excitonic resonance and the absorption band, yielding a Fano resonance. We offer evidence and interpret such a resonance as a signature of nonequilibrium optical excitations resembling excitonic strings, (bi)excitons, and unbound doublon-holon pairs, depending on the magnitude of the intersite Coulomb repulsion. We discuss our results in the context of pump and probe spectroscopy experiments on organic Mott insulators.

1-dimensional systems↗
DOE OSTI2016

POLARIZED LINE FORMATION WITH LOWER-LEVEL POLARIZATION AND PARTIAL FREQUENCY REDISTRIBUTION

In the well-established theories of polarized line formation with partial frequency redistribution (PRD) for a two-level and two-term atom, it is generally assumed that the lower level of the scattering transition is unpolarized. However, the existence of unexplained spectral features in some lines of the Second Solar Spectrum points toward a need to relax this assumption. There exists a density matrix theory that accounts for the polarization of all the atomic levels, but it is based on the flat-spectrum approximation (corresponding to complete frequency redistribution). In the present paper we propose a numerical algorithm to solve the problem of polarized line formation in magnetized media, which includes both the effects of PRD and the lower level polarization (LLP) for a two-level atom. First we derive a collisionless redistribution matrix that includes the combined effects of the PRD and the LLP. We then solve the relevant transfer equation using a two-stage approach. For illustration purposes, we consider two case studies in the non-magnetic regime, namely, the J {sub a} = 1, J {sub b} = 0 and J {sub a} = J {sub b} = 1, where J {sub a} and J {sub b} represent the total angular momentum quantum numbers of the lower and upper states, respectively. Our studies show that the effects of LLP are significant only in the line core. This leads us to propose a simplified numerical approach to solve the concerned radiative transfer problem.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Anomalous Hall Crystals in Rhombohedral Multilayer Graphene. I. Interaction-Driven Chern Bands and Fractional Quantum Hall States at Zero Magnetic Field

Recent experiments on rhombohedral pentalayer graphene with a substrate-induced moiré potential have identified both Chern insulators and fractional quantum Hall states at zero magnetic field. Surprisingly, these states are observed in strong displacement fields where the effects of the moiré lattice are weak, and seem to be readily accessed without fine-tuning. To address these experimental puzzles, we study a model of interacting electrons in this geometry. Within self-consistent Hartree-Fock (SCHF) calculations, we find an isolated Chern band with small bandwidth and good quantum geometry. Exact diagonalization and density-matrix renormalization group calculations both confirm the band hosts fractional quantum Hall states without a magnetic field. Remarkably, the Chern band is stable at a wide range of angles, at four through six rhombohedral layers, at varying rhombohedral hopping parameters, and—most strikingly—survives in SCHF calculations when the moiré potential vanishes. In this limit, the state spontaneously breaks time-reversal and translation symmetry simultaneously, giving a topological crystalline state that we term the “anomalous Hall crystal.” We argue this is a general mechanism to create stable Chern bands in rhombohedral multilayer graphene, opening the door to studying the interplay between electronic topology, fractionalization, and spontaneous translation symmetry breaking.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Comparative analysis of quantum cascade laser modeling based on density matrices and non-equilibrium Green's functions

We study the operation of an 8.5 μm quantum cascade laser based on GaInAs/AlInAs lattice matched to InP using three different simulation models based on density matrix (DM) and non-equilibrium Green's function (NEGF) formulations. The latter advanced scheme serves as a validation for the simpler DM schemes and, at the same time, provides additional insight, such as the temperatures of the sub-band carrier distributions. We find that for the particular quantum cascade laser studied here, the behavior is well described by simple quantum mechanical estimates based on Fermi's golden rule. As a consequence, the DM model, which includes second order currents, agrees well with the NEGF results. Both these simulations are in accordance with previously reported data and a second regrown device.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Laser cooling limits in fields with a polarisation gradient of atoms with different recoil energies

Based on the numerical solution of the quantum kinetic equation for the atomic density matrix, which makes it possible to accurately take into account the recoil effects in the interaction of atoms with field photons, we have studied the limits of laser cooling of atoms using closed optical transitions characterised by different recoil parameters (the ratio of the recoil energy to the natural linewidth). It is shown that for optical transitions with an insufficiently small recoil parameter, the polarisation effects, which lead to the possibility of sub-Doppler laser cooling, lose their efficiency and do not ensure an attainment of the temperature below the Doppler limit. The analysis performed allows one to outline the boundaries of the sub-Doppler theory of laser cooling of atoms. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗