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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Application of Quantum Computing to Biochemical Systems: A Look to the Future

Chemistry is considered as one of the more promising applications to science of near-term quantum computing. Recent work in transitioning classical algorithms to a quantum computer has led to great strides in improving quantum algorithms and illustrating their quantum advantage. Because of the limitations of near-term quantum computers, the most effective strategies split the work over classical and quantum computers. There is a proven set of methods in computational chemistry and materials physics that has used this same idea of splitting a complex physical system into parts that are treated at different levels of theory to obtain solutions for the complete physical system for which a brute force solution with a single method is not feasible. These methods are variously known as embedding, multi-scale, and fragment techniques and methods. We review these methods and then propose the embedding approach as a method for describing complex biochemical systems, with the parts not only treated with different levels of theory, but computed with hybrid classical and quantum algorithms. Such strategies are critical if one wants to expand the focus to biochemical molecules that contain active regions that cannot be properly explained with traditional algorithms on classical computers. While we do not solve this problem here, we provide an overview of where the field is going to enable such problems to be tackled in the future.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Millikelvin measurements of permittivity and loss tangent of lithium niobate

Lithium niobate is an electro-optic material with many applications in microwave and optical signal processing, communication, quantum sensing, and quantum computing. In this Letter, we present findings on evaluating the complex electromagnetic permittivity of lithium niobate at millikelvin temperatures. Measurements are carried out using a resonant-type method with a superconducting radio-frequency cavity operating at 7 GHz and designed to characterize anisotropic dielectrics. The relative permittivity tensor and loss tangent are measured at 50 mK with unprecedented accuracy.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Three-dimensional lattice modulations in the charge density wave system Lu 2 Ir 3 Si 5

Using total and resonant x-ray scattering coupled to large-scale computer modeling, we study the lattice modulations in the complex charge density wave (CDW) material Lu 2 ⁢Ir 3 ⁢Si 5 . Here, we find that it is a unique quantum system where periodic lattice modulations related to emergent CDW order occur in three orthogonal atomic planes of the crystal lattice, leading to the emergence of an unusual three-dimensional (3D) pattern of short and long Ir-Ir and Lu-Lu bonds. The 3D character of observed lattice modulations explains the largely isotropic character of the changes in the electronic properties occurring when the CDW order sets in, demonstrating the strong electron-lattice coupling in Lu 2 ⁢Ir 3 ⁢Si 5 . The result is supported by DFT calculations based on the experimental structure data. Altogether, our work provides strong evidence for the presence of a relationship between the dimensionality of emergent lattice distortions and that of concurrent changes in the electronic properties of CDW materials. The relationship may need to be accounted for when these materials are explored for practical applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Field-Induced Magnetic States in the Metallic Rare-Earth Layered Triangular Antiferromagnet TbAuAl 4 Ge 2

Magnetic frustration in metallic rare- earth lanthanides (Ln) with 4f electrons is crucial for producing interesting magnetic phases with high magnetic anisotropy where intertwined charge and spin degrees of freedom lead to novel phenomena. Here we report on the magnetic, thermodynamic, and electrical transport properties of TbAuAl 4 Ge 2 . Tb ions form two-dimensional triangular lattice layers which stack along the crystalline c axis. The magnetic phase diagram reveals multiple nearly degenerate ordered states upon applying field along the magnetically easy ab-plane before saturation. The magnetoresistance in this configuration exhibits intricate field dependence that closely follows that of the magnetization while the specific heat reveals a region of highly enhanced entropy, suggesting the possibility of a nontrivial spin textured phase. For fields applied along the c axis (hard axis), we find linear magnetoresistance over a wide range of fields. Further, we compare the magnetic properties and magnetoresistance with an isostructural GdAuAl 4 Ge 2 single crystal. These results identify TbAuAl 4 Ge 2 as an environment for complex quantum spin states and pave the way for further investigations of the broader LnAuAl 4 Ge 2 family of materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Helimagnetic Structure and Heavy-Fermion-Like Behavior in the Vicinity of the Quantum Critical Point in Mn 3 P

Antiferromagnet Mn 3 P with Neel temperature T N =30 K is composed of Mn tetrahedrons and zigzag chains formed by three inequivalent Mn sites. Due to the nearly frustrated lattice with many short Mn-Mn bonds, competition of the exchange interactions is expected. We here investigate the magnetic structure and physical properties including pressure effect in single crystals of this material, and reveal a complex yet well-ordered helimagnetic structure. The itinerant character of this materials is strong, and the ordered state with small magnetic moments is easily suppressed under pressure, exhibiting a quantum critical point at ~1.6 GPa. The remarkable mass renormalization, even in the ordered state, and an incoherent-coherent crossover in the low-temperature region, characterize an unusual electronic state in Mn 3 P, which is most likely effected by the underlying frustration effect.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Majorana modes with side features in magnet-superconductor hybrid systems

Magnet-superconductor hybrid (MSH) systems represent promising platforms to host Majorana zero modes (MZMs), the elemental building blocks for fault-tolerant quantum computers. Theoretical description of such MSH structures is mostly based on simplified models, not accounting for the complexity of real materials. Here, based on density functional theory, we derive a superconducting 80-band model to study an MSH system consisting of a magnetic manganese chain on the s wave superconductor niobium. For a wide range of values of the superconducting order parameter, the system is a topological superconductor, with MZMs exhibiting non-universal spatial patterns and a drastic accumulation of spectral weight on both sides along the magnetic chain. These side feature states can be explained by an effective model which is guided by the ab initio results. Performing scanning tunneling spectroscopy experiments on the same system, we observe a spatial structure in the low-energy local density of states that is consistent with the theoretical findings. Our results open a first-principle approach to the discovery of topological superconductors.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Programmable interactions and emergent geometry in an array of atom clouds

Interactions govern the flow of information and the formation of correlations between constituents of many-body quantum systems, dictating phases of matter found in nature and forms of entanglement generated in the laboratory. Typical interactions decay with distance and thus produce a network of connectivity governed by geometry—such as the crystalline structure of a material or the trapping sites of atoms in a quantum simulator. However, many envisioned applications in quantum simulation and computation require more complex coupling graphs including non-local interactions, which feature in models of information scrambling in black hole, and mappings of hard optimization problems onto frustrated classical magnets. Here we describe the realization of programmable non-local interactions in an array of atomic ensembles within an optical cavity, in which photons carry information between atomic spins. By programming the distance dependence of the interactions, we access effective geometries for which the dimensionality, topology and metric are entirely distinct from the physical geometry of the array. As examples, we engineer an antiferromagnetic triangular ladder, a Möbius strip with sign-changing interactions and a treelike geometry inspired by concepts of quantum gravity. The tree graph constitutes a toy model of holographic duality, in which the quantum system lies on the boundary of a higher-dimensional geometry that emerges from measured correlations. Overall, our work provides broader prospects for simulating frustrated magnets and topological phases, investigating quantum optimization paradigms and engineering entangled resource states for sensing and computation.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Spin-textured neutron beams with orbital angular momentum

In this work, we present a rigorous theoretical framework underpinning the technique of spin-echo modulated small-angle neutron scattering (SEMSANS), and show how the technique can be extended in order to generate spin-textured neutron beams with orbital angular momentum (OAM) via birefringent neutron spin-polarization devices known as magnetic Wollaston prisms. Neutron OAM beams are mathematically characterized by a “cork-screw” phase singularity e iℓΦ about the propagation axis where ℓ is the OAM quantum number. To understand the precise relationship between the emergent OAM state and the variety of spin textures realized by various setups, we have developed a path-integral approach that in the interferometric limit makes a judicious use of magnetic Snell's law. We show that our proposed technique produces a complex two-dimensional pattern of spin-OAM entangled states which may be useful as a probe of quantum magnetic materials. We compare our path-integral approach to the well-known single-path Larmor precession model and present a pedagogical derivation of magnetic Snell's law of refraction for both massive and massless particles based on Maupertuis's action principle.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Multiscale Patterning from Competing Interactions and Length Scales

We live in an era of complexity marked by impressive new tools powering the scientific method to accelerate discovery, prediction, and control of increasingly complex systems. In common with many disciplines and societal challenges and opportunities, materials and condensed matter sciences are beneficiaries. The volume and fidelity of experimental, computational, and visualization data available, and tools to rapidly interpret them, are remarkable. Conceptual frameworks, including multiscale, multiphysics modeling of this complexity, are fueled by the data and, in turn, guide directions for future experimental and computational strategies. In this spirit, we discuss the importance of competing interactions, length scales, and constraints as pervasive sources of spatio-temporal complexity. We use representative examples drawn from materials and condensed matter, including the important role of elasticity in some technologically important quantum materials.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Non-perturbative many-body treatment of molecular magnets

Molecular magnets have received significant attention because of their potential applications in quantum information and quantum computing. A delicate balance of electron correlation, spin–orbit coupling (SOC), ligand field splitting, and other effects produces a persistent magnetic moment within each molecular magnet unit. The discovery and design of molecular magnets with improved functionalities would be greatly aided by accurate computations. However, the competition among the different effects poses a challenge for theoretical treatments. Electron correlation plays a central role since d- or f-element ions, which provide the magnetic states in molecular magnets, often require explicit many-body treatments. SOC, which expands the dimensionality of the Hilbert space, can also lead to non-perturbative effects in the presence of strong interaction. Furthermore, molecular magnets are large, with tens of atoms in even the smallest systems. We show how an ab initio treatment of molecular magnets can be achieved with auxiliary-field quantum Monte Carlo, in which electron correlation, SOC, and material specificity are included accurately and on an equal footing. Furthermore, the approach is demonstrated by an application to compute the zero-field splitting of a locally linear Co 2+ complex.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Metal Site Substitution and Role of the Dimer on Symmetry Breaking in FePS 3 and CrPS 4 under Pressure

We combine infrared absorption, Raman scattering, and diamond anvil cell techniques to explore the properties of FePS 3 and CrPS 4 under pressure, comparing our findings with a symmetry analysis, lattice dynamics calculations, and an examination of the energy landscape. Although these complex chalcogenides are considered to be members of the same family of materials, they display remarkably different phase progressions on account of the metal center orbital filling, character of the P–P linkage, layer corrugation, and differing size of the van der Waals gap. Here, we discuss the space group progressions, structure–property relations, and development of pressure-induced metallicity in terms of the competition between local and long-range symmetry transformations and structural distortion pathways. These findings place the properties of FePS 3 and CrPS 4 on a firm foundation for work under strain control and in the single layer limit.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Dynamic control of quantum phases in two-dimensional materials via Floquet engineering

The dynamical engineering of quantum states through periodic optical driving, known as Floquet engineering, has emerged as a powerful frontier in condensed matter physics, offering a pathway to realize material properties inaccessible in static equilibrium. This review provides a comprehensive overview of recent theoretical and experimental advances in the optical manipulation of two-dimensional (2D) quantum materials. We begin by systematically reviewing the evolution of the field from its pioneering applications in graphene and twisted moiré superlattices, highlighting the experimental realization of the light-induced anomalous Hall effect (AHE) to the complex spin-valley physics in transition metal dichalcogenides (TMDs). Furthermore, we briefly examine recent advances in 2D magnetic materials, demonstrating how optical driving can actively compete with intrinsic magnetism to dynamically switch magnetic orders and topological invariants. Moreover, we discuss the emerging frontiers of multi-frequency driving, quantum optimal control theory (QOCT), and ultrafast lightwave electronics. We highlight how tailored waveforms, such as bicircular light fields, and sub-cycle attosecond control can selectively break spatial symmetries to generate novel nonlinear photocurrents, mitigate dissipation, and extend the boundaries of quantum control well beyond the perturbative steady-state regime. Finally, we summarize the key experimental challenges for Floquet engineering, including effects such as heating and scattering, which limit coherent quantum control.

Wang, Wenpeng [Northeastern University, Shenyang, ↗
DOE OSTI2022

Critical role of magnetic moments in heavy-fermion materials: Revisiting mysteries of SmB 6

Heavy-fermion family exhibits fascinating and often puzzling properties due to the presence of open-shell f ions and the complexity of the associated charge, orbital, and spin degrees of freedom. SmB 6 is a prototypical heavy-fermion compound that is electrically insulating but yet it displays quantum oscillations, which are a telltale signature of the metallic state. Adding to the enigma is the possibility that SmB 6 is a topological Kondo insulator. Here, by treating the spin degree of freedom on an equal footing with other degrees of freedom using the parameter-free strongly-constrained and appropriately-normed (SCAN) density functional, we explore the ground-state electronic structure of SmB6. A number of competing magnetic phases lying very closely in energy are found, indicating the key role of spin fluctuations in the material. The computed band structure, crystal-field splittings in the f-electron complex, the heavy effective electron mass at the Fermi energy, and the large specific heat are all in good agreement with the corresponding experimental results. In particular, our predicted FS explains the experimentally observed bulk quantum oscillations as well as the low electrical conductivity of SmB 6 . The topological Kondo state of SmB6 is shown to be robust regardless of its magnetic configuration. The excellent performance of SCAN in heavy-fermion systems is explained in terms of its ability to treat self-interaction errors and symmetry breaking within the framework of the density functional theory. Our study provides a new approach for modeling heavy-fermion materials

36 MATERIALS SCIENCE↗
DOE OSTI2024

Realization of two-sublattice exchange physics in the triangular lattice compound Ba 3 Er(BO 3 ) 3

Geometric frustration commonly occurs in materials where magnetic rare-earth ions are arranged on a two-dimensional triangular lattice. These compounds have been gaining significant attention lately, as they hold the promise of revealing unique quantum states of matter. However, little attention has been devoted to cases where spin-$\frac{1}{2}$ rare-earth ions are substituted with ions exhibiting higher spin multiplicities. Here, we successfully synthesize high-quality single crystal samples of Ba 3 Er(BO 3 ) 3 , which is part of the family of triangular lattice compounds. In our experiments, conducted at extremely low temperatures (around 100 millikelvin), we observe two sublattice exchange interactions in Ba 3 Er(BO 3 ) 3 , resulting in the hexagonal lattice spins exhibiting a mixture of ferromagnetic and antiferromagnetic tendencies. Our theoretical analysis suggest that this behavior may be attributed to the distinct positions of magnetic ions within the crystal lattice. However, the presence of quantum effects adds an extra layer of complexity to our findings, calling for further exploration.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Code interoperability extends the scope of quantum simulations

The functionality of many materials is critically dependent on the integration of dissimilar components and on the interfaces that arise between them. The description of such heterogeneous components requires the development and deployment of first principles methods, coupled to appropriate dynamical descriptions of matter and advanced sampling techniques, in order to capture all the relevant length and time scales of importance to the materials’ performance. It is thus essential to build simple, streamlined computational schemes for the prediction and design of multiple properties of broad classes of materials, by developing interoperable codes which can be efficiently coupled to each other to perform complex tasks. We discuss the use of interoperable codes to simulate the structural and spectroscopic characterization of materials, including chemical reactions for catalysis, the description of defects for quantum information science, and heat and charge transport.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Quantum-classical embedding via ghost Gutzwiller approximation for enhanced simulations of correlated electron systems

Simulating correlated materials on present-day quantum hardware remains challenging due to limited quantum resources. Quantum embedding methods offer a promising route by reducing computational complexity through the mapping of bulk systems onto effective impurity models, allowing more feasible simulations on pre- and early-fault-tolerant quantum devices. Here, this work develops a quantum-classical embedding framework based on the ghost Gutzwiller approximation to enable quantum-enhanced simulations of ground-state properties and spectral functions of correlated electron systems. Circuit complexity is analyzed using an adaptive variational quantum algorithm on a statevector simulator, applied to the infinite-dimensional Hubbard model with increasing ghost mode numbers from 3 to 5, resulting in circuit depths growing from 16 to 104. Noise effects are examined using a realistic error model, revealing significant impact on the spectral weight of the Hubbard bands. To mitigate these effects, the Iceberg quantum error detection code is employed, achieving up to 40% error reduction in simulations. Finally, the accuracy of the density matrix estimation and the derived spectral function is benchmarked on IBM and Quantinuum quantum hardware, featuring distinct qubit-connectivity and employing multiple levels of error mitigation techniques.

Chen, I-Chi [Ames Laboratory (AMES), Ames, IA (Uni↗
DOE OSTI2025

Correlation between complex spin textures and the magnetocaloric and Hall effects in Eu⁢(Ga 1−𝑥 ⁢Al 𝑥 ) 4 (𝑥=0.9, 1)

Determining the electronic phase diagram of a quantum material as a function of temperature (𝑇) and applied magnetic field (𝐻) forms the basis for understanding the microscopic origin of transport properties, such as the anomalous Hall effect (AHE) and topological Hall effect (THE). For many magnetic quantum materials, including Eu⁢Al 4 , a THE arises from a topologically protected magnetic skyrmion lattice with a nonzero scalar spin chirality. We identified a square skyrmion lattice (sSkL) peak in Eu⁢(Ga 1−𝑥 ⁢Al 𝑥 ) 4 (𝑥=0.9) identical to the peak previously observed in Eu⁢Al 4 by performing neutron-scattering measurements throughout the phase diagram. Here, comparing these neutron results with transport measurements, we found that in both compounds the maximal THE does not correspond to the sSkL area. Instead of the maximal THE, the maximal magnetocaloric-effect boundaries better identify the sSkL lattice phase observed by neutron-scattering measurements. The maximal THE therefore arises from interactions of itinerant electrons with frustrated spin fluctuations in a topologically trivial magnetic state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Atomic fluctuations in electronic materials revealed by dephasing

The microscopic origin and timescale of the fluctuations of the energies of electronic states has a significant impact on the properties of interest of electronic materials, with implication in fields ranging from photovoltaic devices to quantum information processing. Spectroscopic investigations of coherent dynamics provide a direct measurement of electronic fluctuations. Modern multidimensional spectroscopy techniques allow the mapping of coherent processes along multiple time or frequency axes and thus allow unprecedented discrimination between different sources of electronic dephasing. Exploiting modern abilities in coherence mapping in both amplitude and phase, we unravel dissipative processes of electronic coherences in the model system of CdSe quantum dots (QDs). The method allows the assignment of the nature of the observed coherence as vibrational or electronic. The expected coherence maps are obtained for the coherent longitudinal optical (LO) phonon, which serves as an internal standard and confirms the sensitivity of the technique. Fast dephasing is observed between the first two exciton states, despite their shared electron state and common environment. This result is contrary to predictions of the standard effective mass model for these materials, in which the exciton levels are strongly correlated through a common size dependence. In contrast, the experiment is in agreement with ab initio molecular dynamics of a single QD. Electronic dephasing in these materials is thus dominated by the realistic electronic structure arising from fluctuations at the atomic level rather than static size distribution. The analysis of electronic dephasing thereby uniquely enables the study of electronic fluctuations in complex materials.

36 MATERIALS SCIENCE↗