Search NASA⌕ Search

SEARCH · Search NASA

Results for “optical memory”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
NASA NTRS1990

Fast, Capacious Disk Memory Device

Device for recording digital data on, and playing back data from, memory disks has high recording or playback rate and utilizes available recording area more fully. Two disks, each with own reading/writing head, used to record data at same time. Head on disk A operates on one of tracks numbered from outside in; head on disk B operates on track of same number in sequence from inside out. Underlying concept of device applicable to magnetic or optical disks.

Muller, Ronald M.↗
DOE OSTI2020

One-Step Ahead Prediction of Thermal Mixing Tee Sensors with Long Short Term Memory (LSTM) Neural Networks

High-temperature advanced reactors under development, such as sodium fast reactors (SFR) and molten salt cooled reactors (MSCR), are expected to offer lower levelized cost of energy (LCOE) compared to existing light water reactor (LWR’s). In the existing light water reactors (LWR’s), operation and maintenance (O&M) expenses constitute the largest fraction of the total operating cost. Some of the O&M costs are related maintenance of sensors which can fail due to exposure to harsh environment in a reactor. The O&M costs of Advanced Reactor (AR)’s are expected to constitute a significant fraction of the total cost as well, because of high temperature and radiation level in AR are likely to cause material fatigue and premature failure of sensors and components. The O&M costs in AR’s could be reduced through integration of advanced informatics of performance-related sensors into a digital twin designed for reactor monitoring. For example, machine learning (ML) could be employed for real-time validation and correction of performance-related sensors, and reducing the number of performance-related physical sensor units through virtual sensing. As part of the effort, we investigate real-time validation of thermal hydraulic sensors through one-step ahead forecasting of sensor values using long short-term memory (LSTM) recurrent neural networks (RNN). The sensors are installed in a flow loop containing a thermal mixing tee, which is a common experimental model to study thermal fatigue in a thermal hydraulic loop. In addition, nonlinear transients generated in a thermal mixing tee constitute a good challenge data set for training and validation of ML algorithms. Sensors in this study include thermocouples, flow meters, and optical fibers for distributed temperature sensing. In one experiment, measurement data sets were obtained for a loop was filled with water, and in another experiment, measurements were performed on a loop filled with liquid metal Galinstan. We have also conducted preliminary investigation of one-step ahead prediction of fiber optics-based distributed temperature sensing with LSTM networks. In predicting fiber-based temperature measurements, we treated each gauge pitch of the fiber as an independent sensor. Accuracy of one-step ahead forecasting was estimated by calculating root mean square error (RMSE) for the test segment of time series of each sensor. RMSE’s for temperature sensors in water loop were, for the most part, lower than for the same sensors in Galinstan loop. The RMSE’s for flow meters were similar for both loops. The RMSE’s for distributed temperature measured with the fiber optic sensor were similar to those of the point sensors. Results of this study demonstrated the capability of LSTM one-step ahead forecasting with RMSE comparable to uncertainty in sensor measurements.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Progress toward picosecond on-chip magnetic memory

Here, we offer a perspective on the prospects of ultrafast spintronics and opto-magnetism as a pathway to high-performance, energy-efficient, and non-volatile embedded memory in digital integrated circuit applications. Conventional spintronic devices, such as spin-transfer-torque magnetic-resistive random-access memory (STT-MRAM) and spin–orbit torque MRAM, are promising due to their non-volatility, energy-efficiency, and high endurance. STT-MRAMs are now entering into the commercial market; however, they are limited in write speed to the nanosecond timescale. Improvement in the write speed of spintronic devices can significantly increase their usefulness as viable alternatives to the existing CMOS-based devices. In this article, we discuss recent studies that advance the field of ultrafast spintronics and opto-magnetism. An optimized ferromagnet–ferrimagnet exchange-coupled magnetic stack, which can serve as the free layer of a magnetic tunnel junction (MTJ), can be optically switched in as fast as ~3 ps. Integration of ultrafast magnetic switching of a similar stack into an MTJ device has enabled electrical readout of the switched state using a relatively larger tunneling magnetoresistance ratio. Purely electronic ultrafast spin–orbit torque induced switching of a ferromagnet has been demonstrated using ~6 ps long charge current pulses. We conclude our Perspective by discussing some of the challenges that remain to be addressed to accelerate ultrafast spintronics technologies toward practical implementation in high-performance digital information processing systems.

42 ENGINEERING↗
DOE OSTI2021

Second-Order Josephson Effect in Excitonic Insulators

We show that in electron-hole bilayers with excitonic orders arising from conduction and valence bands formed by atomic orbitals that have different parities, nonzero interlayer tunneling leads to a second-order Josephson effect. This means the interlayer electrical current is related to the phase of the excitonic order parameter as J = J c sin 2θ instead of J = J c sin θ and that the system has two degenerate ground states at θ = 0, π that can be switched by an interlayer voltage pulse. When generalized to a three dimensional stack of alternating electron-hole planes or a two dimensional stack of chains, the ac Josephson effect implies that electric field pulses perpendicular to the layers and chains can steer the order parameter phase between the two degenerate ground states, making these devices ultrafast memories. Here, the order parameter steering also applies to the excitonic insulator candidate Ta 2 NiSe 5 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Out-of-plane ferroelectricity and robust magnetoelectricity in quasi-two-dimensional materials

Thin-film ferroelectrics have been pursued for capacitive and nonvolatile memory devices. They rely on polarizations that are oriented in an out-of-plane direction to facilitate integration and addressability with complementary metal-oxide semiconductor architectures. The internal depolarization field, however, formed by surface charges can suppress the out-of-plane polarization in ultrathin ferroelectric films that could otherwise exhibit lower coercive fields and operate with lower power. Here, we unveil stabilization of a polar longitudinal optical (LO) mode in the n = 2 Ruddlesden–Popper family that produces out-of-plane ferroelectricity, persists under open-circuit boundary conditions, and is distinct from hyperferroelectricity. Our first-principles calculations show the stabilization of the LO mode is ubiquitous in chalcogenides and halides and relies on anharmonic trilinear mode coupling. We further show that the out-of-plane ferroelectricity can be predicted with a crystallographic tolerance factor, and we use these insights to design a room-temperature multiferroic with strong magnetoelectric coupling suitable for magneto-electric spin-orbit transistors.

36 MATERIALS SCIENCE↗
NASA NTRS1972

Star sensor/mapper with a self deployable, high-attenuation light shade for SAS-B

A star sensor/mapper to determine positional data for the small astronomy satellites was tested to detect stars of plus 4 visual magnitude. It utilizes two information channels with memory so that it can be used with a low-data-rate telemetry system. One channel yields star amplitude information; the other yields the time of star occurrence as the star passes across an N-slit reticle/photomultiplier detector system. Some of the features of the star sensor/mapper are its low weight of 6.5 pounds, low power consumption of 0.4 watt, bandwidth switching to match the satellite spin rate, optical equalization of sensitivity over the 5-by-10 deg field of view, and self-deployable sunshade. The attitude determination accuracy is 3 arc minutes. This is determined by such parameters as the reticle configuration, optical train, and telemetry readout. The optical and electronic design of the star sensor/mapper, its expansion capabilities, and its features are discussed.

Schenkel, F. W.↗
NASA NTRS1976

Iron-doped lithium niobate as a read-write holographic storage medium

The response of iron-doped lithium niobate under conditions corresponding to hologram storage and retrieval is described, and the material characteristics are discussed. The optical sensitivity can be improved by heavy chemical reduction of lightly doped crystals such that most of the iron is in the divalent state, the remaining part being trivalent. The best reduction process found to be reproducible so far is the anneal of the doped crystal in the presence of a salt such as lithium carbonate. It is shown by analysis and simulation that a page-oriented read-write holographic memory with 1000 bits per page would have a cycle time of about 60 msec and a signal-to-noise ratio of 27 dB. This cycle time, although still too long for a practical memory, represents an improvement of two orders of magnitude over that of previous laboratory prototypes using a thermoplastic storage medium

Alphonse, G. A.↗
NASA NTRS2008

NASA Tech Briefs, May 2008

Topics covered inclde: Deployable Wireless Camera Penetrators; Hand-Held Units for Short-Range Wireless Biotelemetry; Wearable Wireless Telemetry System for Implantable BioMEMS Sensors; Electronic Escape Trails for Firefighters; Architecture for a High-to-Medium-Voltage Power Converter; 24-Way Radial Power Combiner/Divider for 31 to 36 GHz; Three-Stage InP Submillimeter-Wave MMIC Amplifier; Fast Electromechanical Switches Based on Carbon Nanotubes; Solid-State High-Temperature Power Cells; Fast Offset Laser Phase-Locking System; Fabricating High-Resolution X-Ray Collimators; Embossed Teflon AF Laminate Membrane Microfluidic Diaphragm Valves; Flipperons for Improved Aerodynamic Performance; System Estimates Radius of Curvature of a Segmented Mirror; Refractory Ceramic Foams for Novel Applications; Self-Deploying Trusses Containing Shape-Memory Polymers; Fuel-Cell Electrolytes Based on Organosilica Hybrid Proton Conductors; Molecules for Fluorescence Detection of Specific Chemicals; Cell-Detection Technique for Automated Patch Clamping; Redesigned Human Metabolic Simulator; Compact, Highly Stable Ion Atomic Clock; LiGa(OTf)(sub 4) as an Electrolyte Salt for Li-Ion Cells; Compact Dielectric-Rod White-Light Delay Lines; Single-Mode WGM Resonators Fabricated by Diamond Turning; Mitigating Photon Jitter in Optical PPM Communication; MACOS Version 3.31; Fiber-Optic Determination of N2, O2, and Fuel Vapor in the Ullage of Liquid-Fuel Tanks; Spiking Neurons for Analysis of Patterns; Symmetric Phase-Only Filtering in Particle-Image Velocimetry; Efficient Coupler for a Bessel Beam Dispersive Element; and Attitude and Translation Control of a Solar Sail Vehicle.

Source record↗
NASA NTRS1995

NASA Tech Briefs, November 1995

The contents include: 1) Mission Accomplished; 2) Resource Report: Marshall Space Flight Center; 3) NASA 1995 Software of the Year Award; 4) Microbolometers Based on Epitaxial YBa2Cu3O(sub 7-x) Thin Films; 5) Garnet Random-Access Memory; 6) Fabrication of SNS Weak Links on SOS Substrates; 7) High-Voltage MOSFET Switching Circuit; 8) Asymmetric Switching for a PWM H-Bridge Power Circuit; 9) Better Ohmic Contacts for InP Semiconductor Devices; 10) Low-Bandgap Thermovoltaic Materials and Devices; 11) Digital Frequency-Differencing Circuit; 12) Imaging Magnetometer; 13) Computer-Assisted Monitoring of a Complex System; 14) Buffered Telemetry Demodulator; 15) Compact Multifunction Inspection Head; 16) Optical Detection of Fractures in Ceramic Diaphragms; 17) Eddy-Current Detection of Cracks in Reinforced Carbon/Carbon; 18) Apparent Thermal Conductivity of Multilayer Insulation; 19) Optimizing Misch-Metal Compositions in Metal Hydride Anodes; 20) Device for Sampling Surface Contamination; 21) Probabilistic Failure Assessment for Fatigue; 22) Probabilistic Fatigue and Flaw-Propagation Analysis; 23) Windows Program for Driving the TDU-850 Printer; 24) Subband/Transform MATLAB Functions for Processing Images; 25) Computing Equilibrium Chemical Compositions; 26) Program Processes Thermocouple Readings; 27) ICAN-Second-Generation Integrated Composite Analyzer; 28) Integrated Composite Analyzer with Damping Capabilities; 29) Computing Efficiency of Transfer of Microwave Power; 30) Program Calculates Power Demands of Electronic Designs; 31) Cost-Estimation Program; 32) Program Estimates Areas Required by Electronic Designs; 33) Program to Balance Mapped Turbopump Assemblies; 34) BiblioTech; 35) Controlling Mirror Tilt With a Bimorph Actuator; 36) Burst-Disk Device Simulates Effect of Pyrotechnic Device; 37) Bearing-Mounting Concept Accommodates Thermal Expansion; 38) Parallel-Plate Acoustic Absorbers for Hot Environments; 39) Adjustable-Length Strut Withstands Large Cyclic Loads; 40) Tool Indicates Contact Angles in Bearing Raceways; 41) Gravity Slides With Magnetic Braking; 42) High-Torque, Lightweight, Pneumatically Driven Wrench for Small Spaces; 43) Device for Testing Compatibility of an O-Ring; 44) Magnetic Heat Pump Containing Flow Diverters; 45) Variable-Tilt Helicopter Rotor Mast; 46) "Beach-Ball" Robotic Rovers; 47) Apparatus Would Measure Temperatures of Ball Bearings; 48) Flexible Borescope for Inspecting Ducts; 49) Texturing Copper To Reduce Secondary Emission of Electrons; 50) Automated Laser Cutting in Three Dimensions; 51) Algorithm Helps Monitor Engine Operation; 52) Flexible Revision of Data-Processing Communications; 53) Software for Managing the Use of Land; 54) Thermal Strap Increases Cryocooling Efficiency; 55) Reversible Nut With Engagement Indication; 56) Control Algorithms for Kinematically Redundant Manipulators; 57) Computed Hydrogen-Flow Splits in a Rocket Engine; 58) Pressure and Thermal Modeling of Rocket Launches; 59) Field of View of a Spacecraft Antenna: Analysis and Software; 60) Digital Controller for Laser-Beam-Steering Subsystem; 61) More About Beam-Steering Subsystem for Laser Communication; 62) Digital Controller for Laser-Beam-Steering Subsystem: Part 2; 63) Interface Circuit Board for Space-Shuttle Communications; 64) Automated Planning of Spacecraft Telecommunications; 65) Artifacts of Spectral Analysis of Instrument Readings; 66) Neural-Network Controller for Vibration Suppression; 67) Adaptive Finite-Element Computation in Fracture Mechanics; 68) Attitude Control for the Cassini Spacecraft; 69) Analytical Model for Fluid Dynamics in a Microgravity Environment; 70) Study of Rocket-Engine Joints Bonded by NVCU/NARloy-Z; 71) Improved Silicon Nitride for Advanced Heat Engines; 72) Parameters for Welding Aluminum/Lithium Alloys; 73) Lightweight Composite Intertank Structure; 74) Foil Patches Seal Small Vacuum Leaks; 75) Data Base on Cables and Connectors; 76) Effect of Clock Mode on Radiation Hardnessf an ADC; and 77) Fault-Tolerant Control for a Robotic Inspection System.

Source record↗
NASA NTRS1990

Vertical bloch line memory

Vertical Bloch Line (VBL) memory is a recently conceived, integrated, solid-state, block-access, VLSI memory which offers the potential of 1Gbit/sq cm real storage density, gigabit per second data rates, and sub-millisecond average access times simultaneously at relatively low mass, volume, and power values when compared to alternative technologies. VBL's are micromagnetic structures within magnetic domain walls which can be manipulated using magnetic fields from integrated conductors. The presence or absence of VBL pairs are used to store binary information. At present, efforts are being directed at developing a single-chip memory using 25Mbit/sq cm technology in magnetic garnet material which integrates, at a single operating point, the writing, storage, reading, and amplification functions needed in a memory. This paper describes the current design architecture, functional elements, and supercomputer simulation results which are used to assist the design process. The current design architecture uses three metal layers, two ion implantation steps for modulating the thickness of the magnetic layer, one ion implantation step for assisting propagation in the major line track, one NiFe soft magnetic layer, one CoPt hard magnetic layer, and one reflective Cr layer for facilitating magneto-optic observation of magnetic structure. Data are stored in a series of elongated magnetic domains, called stripes, which serve as storage sites for arrays of VBL pairs. The ends of these stripes are placed near conductors which serve as VBL read/write gates. A major line track is present to provide a source and propagation path for magnetic bubbles. Writing and reading, respectively, are achieved by converting magnetic bubbles to VBL's and vice versa. The output function is effected by stretching a magnetic bubble and detecting it magnetoresistively. Experimental results from the past design cycle created four design goals for the current design cycle. First, the bias field ranges for the stripes and the major line needed to be matched. Second, the magnetic field barrier between the stripe and the read/write gates needed to be reduced. Third, current conductor routing needed to be improved to reduce occurrences of open-circuiting, short-circuiting, and eddy-current shielding. Fourth, a modified Co-alloy was needed with an increased coercivity and controlled magnetization to allow VBL stabilization to occur without affecting stripe stability.

Katti, R.↗
NASA NTRS2006

Exploring the Possibilities: Earth and Space Science Missions in the Context of Exploration

According to Dr. Edward J. Weiler, Director of the Goddard Space Flight Center, "Exploration without science is tourism". At the American Astronautical Society's 43rd Annual Robert H. Goddard Memorial Symposium it was quite apparent to all that NASA's current Exploration Initiative is tightly coupled to multiple scientific initiatives: exploration will enable new science and science will enable exploration. NASA's Science Mission Directorate plans to develop priority science missions that deliver science that is vital, compelling and urgent. This paper will discuss the theme of the Goddard Memorial Symposium that science plays a key role in exploration. It will summarize the key scientific questions and some of the space and Earth science missions proposed to answer them, including the Mars and Lunar Exploration Programs, the Beyond Einstein and Navigator Programs, and the Earth-Sun System missions. It will also discuss some of the key technologies that will enable these missions, including the latest in instruments and sensors, large space optical system technologies and optical communications, and briefly discuss developments and achievements since the Symposium. Throughout history, humans have made the biggest scientific discoveries by visiting unknown territories; by going to the Moon and other planets and by seeking out habitable words, NASA is continuing humanity's quest for scientific knowledge.

Pfarr, Barbara↗
NASA NTRS1982

Automatic weld torch guidance control system

A highly reliable, fully digital, closed circuit television optical, type automatic weld seam tracking control system was developed. This automatic tracking equipment is used to reduce weld tooling costs and increase overall automatic welding reliability. The system utilizes a charge injection device digital camera which as 60,512 inidividual pixels as the light sensing elements. Through conventional scanning means, each pixel in the focal plane is sequentially scanned, the light level signal digitized, and an 8-bit word transmitted to scratch pad memory. From memory, the microprocessor performs an analysis of the digital signal and computes the tracking error. Lastly, the corrective signal is transmitted to a cross seam actuator digital drive motor controller to complete the closed loop, feedback, tracking system. This weld seam tracking control system is capable of a tracking accuracy of + or - 0.2 mm, or better. As configured, the system is applicable to square butt, V-groove, and lap joint weldments.

Smaith, H. E.↗
DOE OSTI2025

Ferroelectricity in Atomic Layer Deposited Wurtzite Zinc Magnesium Oxide Zn 1– x Mg x O

Conformal deposition of wurtzite ferroelectrics, which is needed for their use in scaled nonvolatile memories, is challenging using current physical vapor deposition techniques. To overcome the conformality barrier, this work demonstrates ferroelectricity in wurtzite Zn 1− x Mg x O thin films prepared by plasma-enhanced atomic layer deposition, which is a non-line-of-sight deposition method. Films ranging in composition from x = 0.00 to x = 0.58 are predominantly wurtzite phase and exhibit a (0001)-texture. Increasing the magnesium content decreases the c/a ratio, increases the optical bandgap energy, increases the piezoelectric response, and enables polarization reversal. Clear polarization switching is demonstrated in 50 nm thick Zn 1− x Mg x O films by piezoresponse force microscopy in compositions containing x = 0.46 and x = 0.58.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2016

High Data Rate Architecture (HiDRA)

One of the greatest challenges in developing new space technology is in navigating the transition from ground based laboratory demonstration at Technology Readiness Level 6 (TRL-6) to conducting a prototype demonstration in space (TRL-7). This challenge is com- pounded by the relatively low availability of new spacecraft missions when compared with aeronautical craft to bridge this gap, leading to the general adoption of a low-risk stance by mission management to accept new, unproven technologies into the system. Also in consideration of risk, the limited selection and availability of proven space-grade components imparts a severe limitation on achieving high performance systems by current terrestrial technology standards. Finally from a space communications point of view the long duration characteristic of most missions imparts a major constraint on the entire space and ground network architecture, since any new technologies introduced into the system would have to be compliant with the duration of the currently deployed operational technologies, and in some cases may be limited by surrounding legacy capabilities. Beyond ensuring that the new technology is verified to function correctly and validated to meet the needs of the end users the formidable challenge then grows to additionally include: carefully timing the maturity path of the new technology to coincide with a feasible and accepting future mission so it flies before its relevancy has passed, utilizing a limited catalog of available components to their maximum potential to create meaningful and unprecedented new capabilities, designing and ensuring interoperability with aging space and ground infrastructures while simultaneously providing a growth path to the future. The International Space Station (ISS) is approaching 20 years of age. To keep the ISS relevant, technology upgrades are continuously taking place. Regarding communications, the state-of-the-art communication system upgrades underway include high-rate laser terminals. These must interface with the existing, aging data infrastructure. The High Data Rate Architecture (HiDRA) project is designed to provide networked store, carry, and forward capability to optimize data flow through both the existing radio frequency (RF) and new laser communications terminal. The networking capability is realized through the Delay Tolerant Networking (DTN) protocol, and is used for scheduling data movement as well as optimizing the performance of existing RF channels. HiDRA is realized as a distributed FPGA memory and interface controller that is itself controlled by a local computer running DTN software. Thus HiDRA is applicable to other arenas seeking to employ next-generation communications technologies, e.g. deep space. In this paper, we describe HiDRA and its far-reaching research implications.

DTN↗
NASA NTRS1990

Space environment robot vision system

A prototype twin-camera stereo vision system for autonomous robots has been developed at Goddard Space Flight Center. Standard charge coupled device (CCD) imagers are interfaced with commercial frame buffers and direct memory access to a computer. The overlapping portions of the images are analyzed using photogrammetric techniques to obtain information about the position and orientation of objects in the scene. The camera head consists of two 510 x 492 x 8-bit CCD cameras mounted on individually adjustable mounts. The 16 mm efl lenses are designed for minimum geometric distortion. The cameras can be rotated in the pitch, roll, and yaw (pan angle) directions with respect to their optical axes. Calibration routines have been developed which automatically determine the lens focal lengths and pan angle between the two cameras. The calibration utilizes observations of a calibration structure with known geometry. Test results show the precision attainable is plus or minus 0.8 mm in range at 2 m distance using a camera separation of 171 mm. To demonstrate a task needed on Space Station Freedom, a target structure with a movable I beam was built. The camera head can autonomously direct actuators to dock the I-beam to another one so that they could be bolted together.

Wood, H. John↗
NASA NTRS1993

NASA's spacecraft data system

The NASA Small Explorer Data System (SEDS), a space flight data system developed to support the Small Explorer (SMEX) project, is addressed. The system was flown on the Solar Anomalous Magnetospheric Particle Explorer (SAMPEX) SMEX mission, and with reconfiguration for different requirements will fly on the X-ray Timing Explorer (XTE) and the Tropical Rainfall Measuring Mission (TRMM). SEDS is also foreseen for the Hubble repair mission. Its name was changed to Spacecraft Data System (SDS) in view of expansions. Objectives, SDS hardware, and software are described. Each SDS box contains two computers, data storage memory, uplink (command) reception circuitry, downlink (telemetry) encoding circuitry, Instrument Telemetry Controller (ITC), and spacecraft timing circuitry. The SDS communicates with other subsystems over the MIL-STD-1773 data bus. The SDS software uses a real time Operating System (OS) and the C language. The OS layer, communications and scheduling layer, application task layer, and diagnostic software, are described. Decisions on the use of advanced technologies, such as ASIC's (Application Specific Integrated Circuits) and fiber optics, led to technical improvements, such as lower power and weight, without increasing the risk associated with the data system. The result was a successful SAMPEX development, integration and test, and mission using SEDS, and the upgrading of that system to SDS for TRMM and XTE.

Cudmore, Alan↗
NASA NTRS1991

Molecular implementation of molecular shift register memories

An electronic shift register memory (20) at the molecular level is described. The memory elements are based on a chain of electron transfer molecules (22) and the information is shifted by photoinduced (26) electron transfer reactions. Thus, multi-step sequences of charge transfer reactions are used to move charge with high efficiency down a molecular chain. The device integrates compositions of the invention onto a VLSI substrate (36), providing an example of a molecular electronic device which may be fabricated. Three energy level schemes, molecular implementation of these schemes, optical excitation strategies, charge amplification strategies, and error correction strategies are described.

Beratan, David N.↗
DOE OSTI2020

Excited-state electronic structure of molecules using many-body Green’s functions: Quasiparticles and electron–hole excitations with VOTCA-XTP

Here, we present the open-source VOTCA-XTP software for the calculation of the excited-state electronic structure of molecules using many-body Green’s function theory in the GW approximation with the Bethe–Salpeter equation (BSE). This work provides a summary of the underlying theory and discusses the details of its implementation based on Gaussian orbitals, including resolution-of-identity techniques and different approaches to the frequency integration of the self-energy or acceleration by offloading compute-intensive matrix operations using graphics processing units in a hybrid OpenMP/Cuda scheme. A distinctive feature of VOTCA–XTP is the capability to couple the calculation of electronic excitations to a classical polarizable environment on an atomistic level in a coupled quantum- and molecular-mechanics (QM/MM) scheme, where a complex morphology can be imported from Molecular Dynamics simulations. The capabilities and limitations of the GW–BSE implementation are illustrated with two examples. First, we study the dependence of optically active electron–hole excitations in a series of diketopyrrolopyrrole-based oligomers on molecular-architecture modifications and the number of repeat units. Second, we use the GW–BSE/MM setup to investigate the effect of polarization on localized and intermolecular charge-transfer excited states in morphologies of low-donor content rubrene–fullerene mixtures. These showcases demonstrate that our implementation currently allows us to treat systems with up to 2500 basis functions on regular shared-memory workstations, providing accurate descriptions of quasiparticle and coupled electron–hole excited states of various characters on an equal footing.

74 ATOMIC AND MOLECULAR PHYSICS↗