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NASA NTRS2016

Impacts of Spontaneous Hot Flow Anomalies on the Magnetosheath and Magnetopause

Spacecraft observations and global hybrid (kinetic ions and fluid electrons) simulations have demonstrated that ion dissipation processes at the quasi-parallel bow shock are associated with the formation of structures called spontaneous hot flow anomalies (SHFAs). Previous simulations and recent spacecraft observations have also established that SHFAs result in the formation of magnetosheath filamentary structures(MFS). In this paper we demonstrate that in addition to MFS, SHFAs also result in the formation of magnetos heath cavities that are associated with decreases in density, velocity, and magnetic field and enhancements in temperature. We use the results of a global MHD run to determine the change in the magnetosheath properties associated with cavities due to ion kinetic effects. The results also show the formation of regions of high flow speed called magnetosheath jets whose properties as a function of solar wind Mach number are described in this study. Comparing the properties of the simulated magnetosheath cavities and jets to past spacecraft observations provides good agreement in both cases. We also demonstrate that pressure variations associated with cavities and SHFAs in the sheath result in a continuous sunward and anti sunward magnetopause motion. This result is consistent with previous suggestions that SHFAs may be responsible for the generation of ion cyclotron waves and precipitation of ring current protons in the outer magnetosphere.

Omidi, N.↗
DOE OSTI2022

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↗
DOE OSTI2018

An MS-CASPT2 Calculation of the Excited Electronic States of an Axial Difluoroborondipyrromethene (BODIPY) Dimer

The previously reported (Duman et al., J. Org. Chem. 2012, 77, 4516) calculated state energies of monomeric difluoroborondipyrromethene (BODIPY) and its axial dimer would suggest that these dyes are promising candidates for singlet fission, and the dimer was computed to have an unusual low-lying doubly excited state. We find that these results were affected by the use of an imbalanced active space in multireference calculations and are not correct. Multistate complete-active-space second-order perturbation theory (MS-CASPT2/cc-pVDZ) calculations using an [8,8] (8 electrons in 8 orbitals) active space for the monomer and a [16,16] active space for the dimer reproduce quite well the observed excitation energies of the S 1 states of both, and yield T 1 excitation energies well in excess of half of the S 1 excitation energies. We conclude that neither BODIPY monomer nor its axial dimer would permit exothermic singlet fission and are not worthy of investigation as potentially useful candidates, and that the unusual low-energy doubly excited states of the dimer were artifacts.

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

Nature of Oxygen Adsorption on Defective Carbonaceous Materials

Here, plane-wave density functional theory has been used to study oxygen adsorption on graphene, graphite, and (12,0) zigzag single-walled carbon nanotubes with and without Stone–Wales (SW) and single-vacancy (SV) defects to understand the role of defects on carbonaceous material reactivity. Atomic oxygen adsorption leads to the formation of an epoxide on defect-free graphene and graphite and an ether on the exterior wall of carbon nanotubes and SW-defected materials. O 2 chemisorption is endothermic on defect-free graphene and graphite and slightly exothermic on defect-free nanotubes. O 2 chemisorption energies are predicted to be –1.1 to –1.4 eV on an SW defect and –6.0 to –8.0 eV on an SV defect. An SW defect lowers the energy barriers by 0.90 and 0.50 eV for O 2 chemisorption on graphene and nanotubes, respectively. The formation of a C–O–O–C group is important for O 2 dissociation on defect-free and SW-defected materials. The energy barrier is less than 0.30 eV on an SV defect. The more reactive SW defect toward O adsorption on graphene is mostly due to the strained defective carbon atoms being able to donate more electrons to an O to form an ether. The larger 2s character in the hybrid orbitals in an ether than in an epoxide makes the ether C–O bond stronger. Stronger C–O binding on an SW-defective carbon nanotube than on a defect-free nanotube is in part due to more flexibility of the defect to release the epoxide ring strain to form an ether.

25 ENERGY STORAGE↗
DOE OSTI2019

Wake potential in graphene-insulator-graphene composite systems

We study the wake potential produced by an external charged particle that moves parallel to various sy1-Al2O3-sy2 sandwich-like composites, where the system syi (with i=1,2) may be vacuum, pristine graphene, or doped graphene. The effective dielectric function of the composites is obtained using three complementary methods for graphene's electronic response, based on the massless Dirac fermions (MDF) method, the extended hydrodynamic (eHD) model, and the ab initio approach. Three velocity regimes are explored with respect to the threshold for excitations of the Dirac plasmon in graphene, given by its Fermi velocity vF. In the low-velocity regime (below vF), only the transverse optical (TO) phonons in the Al2O3 layer contribute to the wake potential in the surface with sy2 (which is nearest to the charged particle), in a manner that is only sensitive to the composition of that system: if sy2 is vacuum, the TO phonons give rise to intense oscillations in the wake potential, which are strongly suppressed if sy2 is pristine or doped graphene. For intermediate velocities (above vF), the hybridized plasmon-TO phonon modes on both surfaces contribute to the wake potential in the surface with sy2, with the most dominant contribution coming from the hybridized Dirac-like plasmonic modes. In the high-velocity regime (well above vF), the highest-lying hybridized Dirac plasmon gives the dominant contribution to the wake potential, which exhibits a typical V-shaped wave-front pattern that lags behind the charged particle. It is found that the MDF method agrees very well with the results of the ab initio method for small and intermediate velocities. However, in the high-velocity regime, the high-energy π plasmon in graphene introduces new features in the wake potential in the form of fast oscillations, just behind the charged particle. Those oscillations in the wake potential are well described by both the eHD and the ab initio method, proving that the π plasmon indeed behaves as a collective mode.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Computational studies on scattering of radio frequency waves by density filaments in fusion plasmas

In modern magnetic fusion devices, such as tokamaks and stellarators, radio frequency (RF) waves are commonly used for plasma heating and current profile control, as well as for certain diagnostics. The frequencies of the RF waves range from ion cyclotron frequency to the electron cyclotron frequency. The RF waves are launched from structures, like waveguides and current straps, placed near the wall in a very low density, tenuous plasma region of a fusion device. The RF electromagnetic fields have to propagate through this scrape-off layer before coupling power to the core of the plasma. The scrape-off layer is characterized by turbulent plasmas fluctuations and by blobs and filaments. The variations in the edge density due to these fluctuations and filaments can affect the propagation characteristics of the RF waves—changes in density leading to regions with differing plasma permittivity. Analytical full-wave theories have shown that scattering by blobs and filaments can alter the RF power flow into the core of the plasma in a variety of ways, such as through reflection, refraction, diffraction, and shadowing [see, for example, Ram and Hizanidis, Phys. Plasmas 23, 022504 (2016), and references therein]. There are changes in the wave vectors and the distribution of power–scattering leading to coupling of the incident RF wave to other plasma waves, side-scattering, surface waves, and fragmentation of the Poynting flux in the direction towards the core. However, these theoretical models are somewhat idealized. In particular, it is assumed that there is step-function discontinuity in the density between the plasma inside the filament and the background plasma. In this paper, results from numerical simulations of RF scattering by filaments using a commercial full-wave code are described. The filaments are taken to be cylindrical with the axis of the cylinder aligned along the direction of the ambient magnetic field. The plasma inside and outside the filament is assumed to be cold. There are three primary objectives of these studies. The first objective is to validate the numerical simulations by comparing with the analytical results for the same plasma description—a step-function discontinuity in density. A detailed comparison of the Poynting flux shows that numerical simulations lead to the same results as those from the theoretical model. The second objective is to extend the simulations to take into account a smooth transition in density from the background plasma to the interior of the filament. The ensuing comparison shows that the deviations from the results of the theoretical model are quite small. The third objective is to consider the scattering process for situations well beyond a reasonable theoretical analysis. This includes scattering off multiple filaments with different densities and sizes. In conclusion, simulations for these complex arrangements of filaments show that, in spite of the obvious limitations, the essential physics of RF scattering is captured by the analytical theory for a single filament

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Pt-Assisted Carbon Remediation of Mo2C Materials for CO Disproportionation

Using the CO disproportionation (Boudouard) reaction as a probe reaction, an in-depth analysis of temperature-programmed pulse response data shows that the addition of Pt to Mo2C mitigates deactivation of Mo active sites by acting as a carbon collector. CO2 production on Mo2C and Pt/Mo2C materials is dependent on both the activation energy and the CO surface concentration. Detailed plane-wave density functional theory calculations of the CO adsorption and disproportion reactions on Mo2C-supported Pt nanoparticles (NPs) are reported. The Mo2C was modeled by the ß-Mo2C (100) surface, and the Pt/Mo2C interface was modeled by the addition of 12 Pt atoms to the Mo2C (100) surface (12Pt@Mo2C). The potential energy surfaces of the Boudouard reaction were calculated on pure Mo2C, 12Pt@Mo2C, and Pt (111) surfaces. CO dissociation readily occurs on the Mo2C (100) surface, but not on the Pt (111) surface, with the former being exothermic and the latter being endothermic. At the Pt/Mo2C interface, CO dissociation is still exothermic, but with a larger energy barrier. The Boudouard reaction takes place on the Mo2C region, where CO2 is formed from a surface O atom dissociated from one CO molecule in reaction with another CO molecule, leaving one C atom on the surface. C adsorption is preferential on the Pt site in comparison to the Mo site. The supported Pt domains can collect the remaining C atoms, facilitating further CO2 formation on the active Mo sites. A Bader charge analysis shows that the surface metal-carbon bond is a mixture of covalent and ionic bonds, whereas the surface metal-oxygen bond is ionic. Electron localization function (ELF) and partial charge density calculations agree well with the Bader charge analysis. These computational results are consistent with experimental observations of the interaction of CO with Mo2C nanotube supported Pt domains in the transient regime under far from equilibrium conditions. The Boudouard reaction is an important side reaction, and the unexpected role found for Pt as a carbon collector, with Mo serving as a disproportionation site, provides a unique vantage point for understanding carbon and coke formation on catalytic materials.

Pt-assisted carbon remediation, Pt/Mo2C interface,↗
NASA NTRS2014

The Role of Higher-Order Modes on the Electromagnetic Whistler-Cyclotron Wave Fluctuations of Thermal and Non-Thermal Plasmas

Two fundamental challenging problems of laboratory and astrophysical plasmas are the understanding of the relaxation of a collisionless plasmas with nearly isotropic velocity distribution functions and the resultant state of nearly equipartition energy density with electromagnetic plasma turbulence. Here, we present the results of a study which shows the role that higher-order-modes play in limiting the electromagnetic whistler-like fluctuations in a thermal and non-thermal plasma. Our main results show that for a thermal plasma the magnetic fluctuations are confined by regions that are bounded by the least-damped higher order modes. We further show that the zone where the whistler-cyclotron normal modes merges the electromagnetic fluctuations shifts to longer wavelengths as the beta(sub e) increases. This merging zone has been interpreted as the beginning of the region where the whistler-cyclotron waves losses their identity and become heavily damped while merging with the fluctuations. Our results further indicate that in the case of nonthermal plasmas, the higher-order modes do not confine the fluctuations due to the effective higher-temperature effects and the excess of suprathermal plasma particles. The analysis presented here considers the second-order theory of fluctuations and the dispersion relation of weakly transverse fluctuations, with wave vectors parallel to the uniform background magnetic field, in a finite temperature isotropic bi-Maxwellian and Tsallis-kappa-like magnetized electron-proton plasma. Our results indicate that the spontaneously emitted electromagnetic fluctuations are in fact enhanced over these quasi modes suggesting that such modes play an important role in the emission and absorption of electromagnetic fluctuations in thermal or quasi-thermal plasmas.

Vinas, Adolfo F.↗
DOE OSTI2026

Innovating Distributed Embedded Energy Prize (InDEEP): A Lessons Learned Report

The U.S. Department of Energy's Water Power Technologies Office (WPTO) launched the Innovating Distributed Embedded Energy Prize (InDEEP) in March 2023 to accelerate innovation in Distributed Embedded Energy Conversion Technologies (DEEC-Tec) for ocean wave energy. Administered by the National Laboratory of the Rockies (NLR) with technical support from Sandia National Laboratories (SNL), InDEEP focused on the development of small, distributed, and embeddable energy converters (DEECs) and their integration into scalable DEEC-Tec metamaterials for marine renewable energy applications. Spanning three phases over two years, InDEEP awarded approximately $2.3 million to teams from academia, industry, and startups. Phase I emphasized conceptual design. Phase II moved into the prototyping of individual DEECs. Phase III required integration into functional DEEC-Tec metamaterial prototypes. Across 60 submissions, teams explored a wide range of energy conversion mechanisms - including piezoelectric, variable-capacitance, ionic, and inductive methods. Note, the prize did not include the design nor demonstration of ocean wave energy conversion systems. Rather, the prize only required participants to design and demonstrate individual DEECs and corresponding DEEC-Tec metamaterials. This prize utilized a mix of novel and proven techniques to attract participants from outside marine energy, including an engagement leaderboard, robust recruitment, technical expert mentorship, and a suite of technical trainings. Key insights from the competition emphasized that DEEC-Tec metamaterials must be intentionally designed to produce beneficial emergent behaviors - advantages that go beyond simply combining multiple DEEC units. Top-performing teams showed that thoughtful design of system architecture, coordinated deformation, and systems adaptabilities could unlock meaningful performance gains both at the DEEC system level and DEEC-Tec metamaterial system level. A critical realization was that many DEEC-Tec metamaterials could benefit from being designed to accept lower-frequency energy inputs and shift those into higher-frequencies per each DEEC making up the respective DEEC-Tec metamaterial. Other important takeaways included the need for rigorous and quantitative performance testing, effective integration of power conditioning electronics, and the pivotal role of material science in enabling innovative, adaptive DEEC-Tec-based energy conversion designs. InDEEP also helped establish a growing DEEC-Tec community of practitioners, attracting participants from beyond traditional marine energy sectors. Through a strong support infrastructure, InDEEP fostered early-stage innovation and laid a foundation for future DEEC-Tec-based ocean wave energy conversion solutions - positioning DEEC-Tec as a promising pathway toward scalable, resilient ocean wave energy conversion. Through focused R&D of individual DEECs and their integration into DEEC-Tec metamaterials, alongside a growing, multidisciplinary community catalyzed by InDEEP, there is a strong opportunity to drive a disruptive shift in ocean wave energy conversion design and development. This convergence of novel architectures, emergent behaviors, and collaborative innovation positions DEEC-Tec as a transformative approach, moving the field from rigid, centralized energy conversion-based designs to resilient, modular systems highly adaptable for real-world ocean wave energy conversion applications.

16 TIDAL AND WAVE POWER↗
DOE OSTI2018

GPUs as boosters to analyze scalar and vector fields in quantum chemistry

We report that the analysis of scalar and vector fields in quantum chemistry is an essential task for the computational chemistry community, where such quantities must be evaluated rapidly to perform a particular study. For example, the atoms in molecules approach proposed by Bader has become popular; however, this method demands significant computational resources to compute the involved tasks in short times. In this article, we discuss the importance of graphics processing units (GPU) to analyze electron density, and related fields, implementing several scalar, and vector fields within the graphics processing units for atoms and molecules (GPUAM) code developed by a group of the Universidad Autónoma Metropolitana in México City. With this application, the quantum chemistry community can perform demanding computational tasks on a desktop, where CPUs and GPUs are used to their maximum capabilities. Lastly, the performance of GPUAM is tested in several systems and over different GPUs, where a GPU installed in a workstation converts it to a robust high-performance computing system.

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

Identifying Band Inversions in Topological Materials Using Diffusion Monte Carlo

Topological insulators are characterized by insulating bulk states and robust metallic surface states. Band inversion is a hallmark of topological insulators. At time-reversal invariant points in the Brillouin zone, spin–orbit coupling (SOC) induces a swapping of orbital character at the bulk band edges. Reliably detecting band inversion in solid-state systems with many-body methods would aid in identifying possible candidates for spintronics and quantum computing applications and improve our understanding of the physics behind topologically nontrivial systems. Density functional theory (DFT) methods are a well-established means of investigating these interesting materials due to their favorable balance of computational cost and accuracy but often struggle to accurately model the electron–electron correlations present in the many materials containing heavier elements. In this work, we develop a novel method to detect band inversion within continuum quantum Monte Carlo (QMC) methods that can accurately treat the electron correlation and spin–orbit coupling that are crucial to the physics of topological insulators. Our approach applies a momentum-space-resolved atomic population analysis throughout the first Brillouin zone utilizing the Löwdin method and the one-body reduced density matrix produced with diffusion Monte Carlo (DMC). We integrate this method into QMCPACK, an open source ab initio QMC package, so that these ground-state methods can be used to complement experimental studies and validate prior DFT work on predicting the band structures of correlated topological insulators. Here, we demonstrate this new technique on the topological insulator bismuth telluride, which displays band inversion between its Bi-p and Te-p states at the Γ-point. We show an increase in charge on the bismuth-p orbital and a decrease in charge on the tellurium-p orbital when comparing band structures with and without SOC. Additionally, we use our method to compare the degree of band inversion present in monolayer Bi 2 Te 3 , which has no interlayer van der Waals interactions, to that seen in the bilayer and bulk. The method presented here will enable future many-body studies of band inversion that can shed light on the delicate interplay between correlation and topology in correlated topological materials.

Band structure↗
DOE OSTI2018

Dynamics of Electronic States and Magnetoabsorption in 3D Topological Insulators in a Quantizing Magnetic Field

Quantum states have been calculated analytically; the dynamics of a wave packet in a magnetic field has been investigated, and the optical absorption coefficient has been calculated for surface states in 3D topological insulators of the Bi{sub 2}Te{sub 3} family. We have detected a qualitative effect of the hexagonal warping of the spectrum on the structure of wavefunctions at the Landau levels, its manifestation in the features of the wave packet dynamics in a quantizing magnetic field, as well as in the frequency dependence of the optical absorption coefficient, in which new peaks that are absent in the isotropic model of the spectrum appear depending on the polarization of the incident wave. The effects considered here can be manifested in the optical and transport experiments with topological insulators, which makes it possible to determine the parameters of their band structure.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Birefringence in thermally anisotropic relativistic plasmas and its impact on laser–plasma interactions

One of the paradigm-shifting phenomena triggered in laser–plasma interactions at relativistic intensities is the so-called relativistic transparency. As the electrons become heated by the laser to relativistic energies, the plasma becomes transparent to the laser light even though the plasma density is sufficiently high to reflect the laser pulse in the non-relativistic case. This paper highlights the impact that relativistic transparency can have on laser-matter interactions by focusing on a collective phenomenon that is associated with the onset of relativistic transparency: plasma birefringence in thermally anisotropic relativistic plasmas. Here, the optical properties of such a system become dependent on the polarization of light, and this can serve as the basis for plasma-based optical devices or novel diagnostic capabilities.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Unraveling Site Selective Magnetic Properties of Cobalt Sites in Critical Elements Lean RE(TM)5 Magnet Materials

We report here our discovery of crystallographic and interstitial sites and onsite electron correlation propelled intrinsic and derived permanent magnetic properties of critical elements lean RE(TM) 5 (RE = La, Ce and TM = Fe, Co) magnet materials. A full potential linearized augmented plane wave (FP-LAPW) method within the local density approximation (LDA) is used to investigate and analyze the electronic structure and magnetism of these RE(TM) 5 type structures. To better correlate the experimental results, the effective Coulomb (U) and exchange (J) interactions (Hubbard parameters) are crucial at the transition metal sites. Results show that the main propeller of magnetic anisotropy in these compounds is the cobalt atoms at the 2c sites not the 3g sites. This site-specific property and site preference energetics are used to replace 3g sites with non-critical elements such as iron that exhibits a larger magnetic moment. Based on this strategic replacement, we predict two new compounds that have a larger hardness parameter with a relatively large energy product due to the atomic dilution caused by interstitial addition of nitrogen in the compounds: CeCo 2 Fe 3 N 2 and LaCo 2 Fe 3 N 2 .

Rare-earths↗
DOE OSTI2024

Superfast quarks in deuterium

An extension to our previous study on nuclear parton distribution functions (nPDFs) [Kim and Miller, Phys. Rev. C 106, 055202 (2022)] using light-front holographic quantum chromodynamics (LFHQCD) [Brodsky, de Teramond, Dosch, and Erlich, Phys. Rep. 584, 1 (2015)] is presented. We apply the effects of nucleon motion inside the nucleus (Fermi motion/smearing) to deuterium, extending our deuterium nPDFs to the superfast , 𝑥 > 1, region [Frankfurt and Strikman, Phys. Rep. 160, 235 (1988)] where we estimate our results to be reasonable up to 𝑥 ≈ 1.7. We utilize four different deuteron wave functions (AV18, NijmI, NijmII, Nijm93). We find that our model, with no additional new parameters, shows very good agreement with deuterium EMC ratio data obtained from the BONuS experiment [Fenker et al., Nucl. Instrum. Methods Phys. Res. A 592, 273 (2008); Baillie et al. (CLAS Collaboration), Phys. Rev. Lett. 108, 142001 (2012); Phys. Rev. Lett. 108, 199902(E) (2012); Tkachenko et al. (CLAS Collaboration), Phys. Rev. C 89, 045206 (2014); Phys. Rev. C 90, 059901(E) (2014); Griffioen et al., Phys. Rev. C 92, 015211 (2015)]. Looking beyond conventional nuclear physics, and in anticipation of 12 GeV experiments at Jefferson Lab, we use a LFHQCD ansatz to predict the contributions of an exotic six-quark state to the deuteron 𝐹 2 structure function, 𝐹$^D_2$, in the superfast region. We find that the effects of using other potentials are about the same magnitude as six-quark effects—both have small effects in 𝑥 < 1, but have significant contributions at 𝑥 > 1.

Physics↗
DOE OSTI2021

Modeling dark- and light-induced crystal structures and single-crystal optical absorption spectra of ruthenium-based complexes that undergo SO 2 -linkage photoisomerization

A family of coordination complexes of the type [Ru(SO 2 )(NH 3 ) 4 X] m+ Y n – (m, n = 1 or 2) exhibit optical switching capabilities in their single-crystal states. This striking effect is caused by the light-induced formation of SO 2 -linkage photoisomers, which are metastable if kept at suitably cool temperatures. We modeled the dark- and light-induced states of these large crystalline complexes via plane-wave (PW)- and molecular-orbital (MO)-based density functional theory (DFT) and time-dependent DFT in order to calculate their structural and optical properties; the calculated results are compared with experimental data. We show that the PW-DFT-based periodic models replicate the structural properties of these complexes more effectively than the MO-DFT-based molecular-fragment models, observing only small deviations in key bond lengths relative to the experimentally derived crystal structures. The periodic models were also found to more effectively simulate trends seen in experimental optical absorption spectra, with optical absorbance and coverage of the visible region increasing with the formation of the photoinduced geometries. The contribution of the metastable photoisomeric species more heavily focuses on the lower-energy end of the spectra. Spectra generated from the molecular-fragment models are limited by the geometry of the fragment used and the number of excited-state roots considered in those calculations. In general, periodic models outperform the molecular-fragment models owing to their ability to better appreciate the periodic phenomena that are present in these crystalline materials as opposed to MO approaches, which are finite methods. We thus demonstrate that PW-DFT-based periodic models should be considered as a more than viable method for simulating the optical and electronic properties of these single-crystal optical switches.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

A feasible order-arbitrarily-tunable optical differentiator

We propose a feasible temporal filtering (or spectrum weighting) system to implement optical differentiation with arbitrarily-tunable order. Differentiation order is tuned by programming the temporal weighting mask (TWM) as power function of different exponents, not limited by the structure of the system. Assembly of the system is feasible, since the active parts are implemented by electro-optic elements and some key elements are reused between sub-systems involved in the scheme. Tuning of the system is simple, since electronically pre-stored TWMs are easy to switch among each other. The order-tunable functionality is verified by numerically testing the differentiation cases of normalized input pulse duration ranging from 0.1 to 0.4, and of differentiation order tuned from 1 to 10. Good accuracy is achieved, and measured by root mean square error lower than 0.1. Feasibilities of the system are also verified in terms of accuracy maintaining and distortion avoiding. Compared with existing methods, apart from the arbitrary order-tunable capacity and good accuracy, our proposed optical differentiator also possesses properties of good compactness and constant complexity. The proposed differentiator has unique applications on multi-peak waveform generation for optical communications and photonics-aided Radars with enhanced agility and feasibility.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Influence of the Wavefunction Distribution on Exciton Dissociation in Electric Field

We show that the dissociation threshold of an exciton, a bound electron-hole pair, by an electric field is mainly determined by its energy: as expected, the dissociation voltage decreases with increasing exciton energy. However, within the multiplet of states belonging to a particular principal quantum number n, the dissociation voltage rises with increasing state energy, in contrast to the expectations based on energy arguments. This behavior is demonstrated for the yellow exciton states of Cu{sub 2}O and is attributed to the distribution of the wavefunction in the potential landscape, where the lower (higher) lying state in the multiplet is shifted away (towards) the tunnel barrier.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗