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At least 613 records · Page 34

Some Aeronautical Communications Experiments

Classically there has existed an asymmetry between the computing and communicating sides of aerospace systems. Over the past few decades, this asymmetry has shifted to favoring communication link technologies, meaning that advancements in available central processing units (CPUs), storage devices, and internal data buses have stagnated. Indeed, the increased emphasis placed on refining subsystem performance such as with antenna bandwidth in phased arrays, amplifier power efficiency, software defined radio (SDR) flexibility and encoding for data compression and error correction has given rise to successful debuts of multi-gigabit-per-second data return from long space-link distances. These accomplishments are easily quantifiable through link budgets and illustrate what is possible, but also reveal the deficiencies in overall communications capabilities. In particular, the ever-accelerating presence of aerospace vehicles gives rise to newer and larger classes of challenges to address the needs of 21st century systems. Furthermore remote sensing and imaging capabilities have far outpaced our ability to transmit their products to the ground, so we are increasingly dependent on pre-processing and downselection to contend with the communications bottleneck. No longer may we depend upon the constrained logistics in delivering end-to-end data delivery through manual reconfigurations, static event scheduling and execution on a per-vehicle basis, for these methods do not scale and therefore must give way to dynamic, networked approaches with an overall systems view in mind. Emerging mission requirements exhibit a trend toward multiple smaller-scale vehicles working together to perform dissimilar observations. Such operations necessitate sensor fusion across a constellation, and where data processing may be distributed throughout a fairly disconnected network whose topology changes over time in non-deterministic manners. Individual communications link performance is still very relevant to deploying an effective communications system, but now must be embedded within a greater architecture of capability to optimally utilize the bandwidth available from each link to generate an ultimate end-to-end quality of service. The deleterious effects of timing uncertainty across the arrangement presents a challenge to measurement synchronization and delivery, so a successful deployed system needs to be tolerant to the delays inherent in time-of-light between elements and digital processing latencies existing at each node. In this presentation we share the flight test results from a high performance Gbps laser communications terminal evaluated with a suite of store and forward capabilities called High-rate Delay Tolerant Networking (HDTN). The communications payload is operated over Lake Erie across a range of configurations including several convergence layers, and is evaluated to determine recovery time after link disruptions, information loss, efficiency and speed. The effectiveness of utilizing a flying laboratory to increase the Technology Readiness Level (TRL) of an integrated system in relevant environments is discussed, as well as the value of conducting aeronautics experiments to retire risk for technology infusion into space missions. Upcoming flight campaigns will be presented, including opportunities to demonstrate secure command and control, data intensive hyperspectral imaging, quantum link characterization, 4k High Definition (HD) video streaming and internetworked space-ground-aero relay operations. These experiments will pave the way for future missions which will depend upon interoperability across disparate government and privately owned networks, involve contention with uncertain and dynamic timing, and require agility to autonomously configure optimal parameters across networks of ever-increasing size and complexity to ensure data delivery. https://www1.grc.nasa.gov/space/scan/acs/tech-studies/dtn/

Daniel Raible↗

High-power single spatial mode AlGaAs channeled-substrate-planar semiconductor diode lasers for spaceborne communications

A high power single spatial mode channeled substrate planar AlGaAs semiconductor diode laser was developed. The emission wavelength was optimized at 860 to 880 nm. The operating characteristics (power current, single spatial mode behavior, far field radiation patterns, and spectral behavior) and results of computer modeling studies on the performance of the laser are discussed. Reliability assessment at high output levels is included. Performance results on a new type of channeled substrate planar diode laser incorporating current blocking layers, grown by metalorganic chemical vapor deposition, to more effectively focus the operational current to the lasing region was demonstrated. The optoelectronic behavior and fabrication procedures for this new diode laser are discussed. The highlights include single spatial mode devices with up to 160 mW output at 8600 A, and quantum efficiencies of 70 percent (1 W/amp) with demonstrated operating lifetimes of 10,000 h at 50 mW.

Connolly, J. C.↗

Technology Directions for the 21st Century, volume 1

For several decades, semiconductor device density and performance have been doubling about every 18 months (Moore's Law). With present photolithography techniques, this rate can continue for only about another 10 years. Continued improvement will need to rely on newer technologies. Transition from the current micron range for transistor size to the nanometer range will permit Moore's Law to operate well beyond 10 years. The technologies that will enable this extension include: single-electron transistors; quantum well devices; spin transistors; and nanotechnology and molecular engineering. Continuation of Moore's Law will rely on huge capital investments for manufacture as well as on new technologies. Much will depend on the fortunes of Intel, the premier chip manufacturer, which, in turn, depend on the development of mass-market applications and volume sales for chips of higher and higher density. The technology drivers are seen by different forecasters to include video/multimedia applications, digital signal processing, and business automation. Moore's Law will affect NASA in the areas of communications and space technology by reducing size and power requirements for data processing and data fusion functions to be performed onboard spacecraft. In addition, NASA will have the opportunity to be a pioneering contributor to nanotechnology research without incurring huge expenses.

Crimi, Giles F.↗

Tunable Optical True-Time Delay Devices Would Exploit EIT

Tunable optical true-time delay devices that would exploit electromagnetically induced transparency (EIT) have been proposed. Relative to prior true-time delay devices (for example, devices based on ferroelectric and ferromagnetic materials) and electronically controlled phase shifters, the proposed devices would offer much greater bandwidths. In a typical envisioned application, an optical pulse would be modulated with an ultra-wideband radio-frequency (RF) signal that would convey the information that one seeks to communicate, and it would be required to couple differently delayed replicas of the RF signal to the radiating elements of a phased-array antenna. One or more of the proposed devices would be used to impose the delays and/or generate the delayed replicas of the RF-modulated optical pulse. The beam radiated or received by the antenna would be steered by use of a microprocessor-based control system that would adjust operational parameters of the devices to tune the delays to the required values. EIT is a nonlinear quantum optical interference effect that enables the propagation of light through an initially opaque medium. A suitable medium must have, among other properties, three quantum states (see Figure 1): an excited state (state 3), an upper ground state (state 2), and a lower ground state (state 1). These three states must form a closed system that exhibits no decays to other states in the presence of either or both of two laser beams: (1) a probe beam having the wavelength corresponding to the photon energy equal to the energy difference between states 3 and 1; and (2) a coupling beam having the wavelength corresponding to the photon energy equal to the energy difference between states 3 and 2. The probe beam is the one that is pulsed and modulated with an RF signal.

Kulikov, Igor↗

Misanthropic entropy and renormalization as a communication channel

A central physical question is the extent to which infrared (IR) observations are sufficient to reconstruct a candidate ultraviolet (UV) completion. We recast this question as a problem of communication, with messages encoded in field configurations of the UV being transmitted to the IR degrees of freedom via a noisy channel specified by renormalization group (RG) flow, with noise generated by coarse graining/decimation. We present an explicit formulation of these considerations in terms of lattice field theory, where we show that the “misanthropic entropy” — the mutual information obtained from decimating neighbors — encodes the extent to which information is lost in marginalizing over/tracing out UV degrees of freedom. Our considerations apply both to statistical field theories as well as density matrix renormalization of quantum systems, where in the quantum case, the statistical field theory analysis amounts to a leading-order approximation. As a concrete example, we focus on the case of the 2D Ising model, where we show that the misanthropic entropy detects the onset of the phase transition at the Ising model critical point.

Physics↗

MemHC: An Optimized GPU Memory Management Framework for Accelerating Many-body Correlation

The many-body correlation function is a fundamental computation kernel in modern physics computing applications, e.g., Hadron Contractions in Lattice quantum chromodynamics (QCD). This kernel is both computation and memory intensive, involving a series of tensor contractions, and thus usually runs on accelerators like GPUs. Existing optimizations on many-body correlation mainly focus on individual tensor contractions (e.g., cuBLAS libraries and others). In contrast, this work discovers a new optimization dimension for many-body correlation by exploring the optimization opportunities among tensor contractions. More specifically, it targets general GPU architectures (both NVIDIA and AMD) and optimizes many-body correlation’s memory management by exploiting a set of memory allocation and communication redundancy elimination opportunities: first, GPU memory allocation redundancy: the intermediate output frequently occurs as input in the subsequent calculations; second, CPU-GPU communication redundancy: although all tensors are allocated on both CPU and GPU, many of them are used (and reused) on the GPU side only, and thus, many CPU/GPU communications (like that in existing Unified Memory designs) are unnecessary; third, GPU oversubscription: limited GPU memory size causes oversubscription issues, and existing memory management usually results in near-reuse data eviction, thus incurring extra CPU/GPU memory communications.

97 MATHEMATICS AND COMPUTING↗

An Overview of the Design and Development of the Geostationary Operational Environmental Satellite R-Series (GOES-R) Space Segment

The first of the National Oceanic and Atmospheric Administration (NOAA) Geostationary Operational Environmental Satellite R-series (GOES-R) satellites was launched in November 2016. GOES-R has been developed by NOAA in partnership with the National Aeronautics and Space Administration (NASA). The satellite represents a quantum leap in the state of the art for geostationary weather satellites by providing data from a suite of six new instruments. All instruments were developed expressly for this mission, and include two Earth-observing instruments (the Advanced Baseline Imager (ABI) and Geostationary Lightning Mapper (GLM)), two solar-viewing instruments (Solar Ultraviolet Imager (SUVI) and Extreme ultraviolet and X-ray Irradiance Sensors (EXIS)) and two in situ instruments (Space Environment In-Situ Suite (SEISS) and a magnetometer pair). In addition to hosting the instruments, GOES-R also accommodates several communication packages designed to collect and relay data for weather forecasting and emergency management. Accommodating the six instruments and four communication payloads imposed challenging and competing constraints on the satellite, including requirements for extremely stable earth and solar pointing, high-speed and nearly error-free instrument data transmission, and a very quiet electromagnetic background. To meet mission needs, GOES-R employed several technological innovations, including low-thrust rocket engines that allow instrument observations to continue during maneuvers, and the first civilian use of Global Positioning System-based orbit determination in geostationary orbit. This paper will provide a brief overview of the GOES-R satellite and its instruments as well as the developmental challenges involved in accommodating the instruments and communications payloads.

SUVI↗

An Overview of the Design and Development of the GOES R-Series Space Segment

The first of the National Oceanic and Atmospheric Administration (NOAA) Geostationary Operational Environmental Satellite R-series (GOES-R) satellites was launched in November 2016. GOES-R has been developed by NOAA in partnership with the National Aeronautics and Space Administration (NASA). The satellite represents a quantum leap in the state of the art for geostationary weather satellites by providing data from a suite of six new instruments. All instruments were developed expressly for this mission, and include two Earth-observing instruments (the Advanced Baseline Imager (ABI) and Geostationary Lightning Mapper (GLM)), two solar-viewing instruments (Solar Ultraviolet Imager (SUVI) and Extreme ultraviolet and X-ray Irradiance Sensors (EXIS)) and two in situ instruments (Space Environment In-Situ Suite (SEISS) and a magnetometer pair). In addition to hosting the instruments, GOES-R also accommodates several communication packages designed to collect and relay data for weather forecasting and emergency management. Accommodating the six instruments and four communication payloads imposed challenging and competing constraints on the satellite, including requirements for extremely stable earth and solar pointing, high-speed and nearly error-free instrument data transmission, and a very quiet electromagnetic background. To meet mission needs, GOES-R employed several technological innovations, including low-thrust rocket engines that allow instrument observations to continue during maneuvers, and the first civilian use of Global Positioning System-based orbit determination in geostationary orbit. This paper will provide a brief overview of the GOES-R satellite and its instruments as well as the developmental challenges involved in accommodating the instruments and communications payloads.

GOES-16↗

NASA Tech Briefs, March 2007

Topics include: Advanced Systems for Monitoring Underwater Sounds; Wireless Data-Acquisition System for Testing Rocket Engines; Processing Raw HST Data With Up-to-Date Calibration Data; Mobile Collection and Automated Interpretation of EEG Data; System for Secure Integration of Aviation Data; Servomotor and Controller Having Large Dynamic Range; Digital Multicasting of Multiple Audio Streams; Translator for Optimizing Fluid-Handling Components; AIRSAR Web-Based Data Processing; Pattern Matcher for Trees Constructed From Lists; Reducing a Knowledge-Base Search Space When Data Are Missing; Ground-Based Correction of Remote-Sensing Spectral Imagery; State-Chart Autocoder; Pointing History Engine for the Spitzer Space Telescope; Low-Friction, High-Stiffness Joint for Uniaxial Load Cell; Magnet-Based System for Docking of Miniature Spacecraft; Electromechanically Actuated Valve for Controlling Flow Rate; Plumbing Fixture for a Microfluidic Cartridge; Camera Mount for a Head-Up Display; Core-Cutoff Tool; Recirculation of Laser Power in an Atomic Fountain; Simplified Generation of High-Angular-Momentum Light Beams; Imaging Spectrometer on a Chip; Interferometric Quantum-Nondemolition Single-Photon Detectors; Ring-Down Spectroscopy for Characterizing a CW Raman Laser; Complex Type-II Interband Cascade MQW Photodetectors; Single-Point Access to Data Distributed on Many Processors; Estimating Dust and Water Ice Content of the Martian Atmosphere From THEMIS Data; Computing a Stability Spectrum by Use of the HHT; Theoretical Studies of Routes to Synthesis of Tetrahedral N4; Estimation Filter for Alignment of the Spitzer Space Telescope; Antenna for Measuring Electric Fields Within the Inner Heliosphere; Improved High-Voltage Gas Isolator for Ion Thruster; and Hybrid Mobile Communication Networks for Planetary Exploration.

Source record↗

Internally-cooled compressor diaphragm

An internally-cooled diaphragm for an internally-cooled compressor is provided. The internally-cooled diaphragm may include an annular body configured to cool a process fluid flowing through a fluid pathway of the internally-cooled compressor. The annular body may define a return channel of the fluid pathway, and a cooling pathway in thermal communication with the fluid pathway. The return channel may be configured to at least partially diffuse and de-swirl the process fluid flowing therethrough, and the cooling pathway may be configured to receive a coolant to absorb heat from the process fluid flowing through the return channel.

42 ENGINEERING↗

Semiconductor lasers beyond the fiber optics telecommunication wavelength

Semiconductor lasers emitting at 1.55 microns are the cornerstone of the high bandwidth optical communications industry. Semiconductor lasers operating at this and other wavelengths are also used in the engineering, biology, chemistry and medical fields. The light emission in most semiconductor lasers is due to the optical transition between the valence and conduction bands of the semiconductor active material. This means that the intrinsic properties of the semiconductor active material i.e., the bandgap energy dictates the emission wavelength. This limits the efficient operation of these lasers at wavelengths above 3 microns. In the mid 1990s this limitation was overcome with the emergence of new laser architectures, such as the intersubband and interband Quantum Cascade (QC) lasers

Forouhar, Siamak↗

Evaluation of Manganese Doped Ca5(PO4)3F as a Near Infrared (1-2 microns) Solid-State Laser Material

Tunable solid-state lasers are of enormous interest for applications including fundamental spectroscopy, remote sensing of the earth atmosphere, medical surgery, and optical communications. Efficient and widely tunable lasers have been developed for the 800-1100 nm region based on transition metal doped insulators like e.g. Ti:Sapphire. The development of transition metal lasers operating at longer wavelength, however, has been limited by the luminescence efficiency of existing materials. We are currently evaluating Mn doped Ca5(PO4)3F as a new solid-state laser material for the 1-2 micro-m region. Preliminary spectroscopic studies revealed that Mn:Ca5(PO4)3F exhibits an intense near infrared luminescence which extends from 1100-1300 nm. Based on lifetime measurements we estimated the luminescence quantum efficiency to be as high as 90 deg./0 at room temperature. The near infrared luminescence properties of Mn doped Ca5(PO4)3F and its potential for solid-state laser applications will be discussed in detail.

Turner, Matthew↗

Baylor University Campus-Wide Deep Dive

In January 2020, staff members from the Engagement and Performance Operations Center (EPOC) and the Lonestar Education And Research Network (LEARN) met with researchers and staff at Baylor University for the purpose of a Campus-Wide Deep Dive into research drivers. The goal of this meeting was to help characterize the requirements for five campus research use cases and to enable cyberinfrastructure support staff to better understand the needs of the researchers they support. Profiled scientific use cases included: - Experimental High Energy Physics (HEP) - Proton Computed Tomography (pCT) - Nutrition and Relation to Digestive Microbiome - Baylor University Core Research Facilities - Molecular Quantum-dot Cellular Automata (QCA), and Material Science of Quantum Computing - Modeling and Simulation of Low-Dimensional and Nano-Structured Materials - Computational Fluid Dynamics Material for this event included the written documentation from each of the research areas at Baylor University, documentation about the current state of technology support, and a write-up of the discussion that took place in person. The Case Studies highlighted the ongoing challenges that Baylor University has in supporting a cross-section of established and emerging research use cases. Each Case Study mentioned unique challenges which were summarized into common needs. These included: - Tradeoffs for network/software security, and usability of the resulting infrastructure. Better communication to set expectations and understand realities is required. - Computation use on campus is widespread and healthy. While no major problems were uncovered, upgrades to maintain current usage patterns and encourage growth will be required. - Storage is a critical need for enterprise use cases and research. In particular, a campus wide ‘storage architecture’ to support research use cases (e.g. instruments, data sharing) is required in the 2-5 year time window. - Instrumentation on campus is healthy and expanding. Technology must scale with this in the form of computation and storage. - Working with LEARN to upgrade network capacity (in multiples of 10G, or upgrades to 100G) will be required in the 1-3 year time frame. - Network monitoring and visibility will help to establish external science use cases. - Data sharing via portal systems is not currently a critical need, but growing in scope. EPOC can assist Baylor with options.

99 GENERAL AND MISCELLANEOUS↗

Scalar Atomic Defect-Based Solid-State Self-calibrating Magnetometer (3SM) for Space Plasma Analysis

The Earth’s magnetosphere is a system of multiple, co-located particle populations interacting via plasma waves. Things to understand are driving processes, radiation belt and ring current issues, auroral physics, internal plasma processes, and magnetosphere-ionosphere mapping issues. These plasma-physics processes enable the Earth’s magnetosphere to evolve in response to temporal changes in the solar wind and they underlie the phenomena of space weather, which impacts spacecraft systems, astronauts, radio communications, and ground based electric-power grids. The objective of 3SM is to measure magnetic field strength and to calibrate the Vector Magnetometer (VM) device to maintain absolute accuracy during a mission. The 3SM features make the instrument preferably suited not only for the traditional role of scalar magnetometers as absolute references for the calibration of the on-board vector instruments, but also for extended operational capacities, such as higher frequency scalar measurements (of potential interest for magnetosphere studies for the low frequency part of the spectrum) or autonomous scalar / vector operations. Diamond has been the solid-state platform of choice for quantum device technologies for some time, however, it suffers from difficulties such as scalability, integration, and cost. While the diamond platform is very useful for quantum technologies, further development is needed to make it viable. The material platform of choice for NASA Glenn’s Quantum Sensing And Spin Physics (Q-SASP) is silicon carbide (SiC). This is due to the much higher industry development of the SiC material platform for high-power and high-temperature electronics. It leverages both the decades-long SiC development expertise and infrastructure at NASA Glenn and its growing capabilities in quantum metrology. To make SiC devices usable for quantum technologies such as quantum sources, a much deeper understanding of defects is needed. Q-SASP is developing quantum metrology capabilities to evaluate the energy structure, defect formation energy, band structure augmentation, generation/recombination rates, and limits of dipole-dipole coupling in non-metal implanted SiC devices. This can be achieved by analysis of zero-field splitting, low-field resonance, and singlet-triplet mixing through various forms of Electrically Detectable Magnetic Resonance (EDMR) and Near-Zero Field Magnetic Resonance (NZFMR) spectroscopy. This work will discuss recent system developments, device developments, computational modeling, and spectroscopy results and analysis of defects created by non-metal implantations in SiC devices. The defect formation energies of V Si ,V C , V C V Si , N C V Si , N Si , N C in 4H-SiC are previously reported values in other research [2]-[3]. The defect formation energies of PSi and PC were calculated in GPAW [fig 1A]. The basic underlying mechanism of the zero-field phenomenon is the mixing of singlet and triplet states [4]-[5]. In most spin-dependent transport, two electron spins are involved, and thus one must consider each of their interactions with the field. We investigated the electronic and magnetic properties of 4H-SiC and 6H-SiC. The defect formation energy helps us determine what types of defects we are observing in the SiC EDMR experiment. They have very low formation energy (it is negative). The phosphorus substitution in 4H-SiC is a very stable defect. The band diagrams provide us with vital information about how the electronic properties of SiC (such as band gap) change as we add non-metal defects. The zero-field splitting parameters allow us to study the inflection point in the NZFMR [fig 1B]. We clearly observed zero-field splitting. We also noted that the zero-field splitting remained constant with changing bias. We aspect it zero-field splitting to remain constant while the hyperfine and exchange interaction perturbations shift under the influence of an external magnetic field. This is the essence of quantum magnetometry and self-calibration.

space plasma↗

Strong Electronic Coupling of Graphene Nanoribbons onto Basal Plane of a Glassy Carbon Electrode

The grafting of molecular motifs to the conductive carbon represents a promising approach toward improved hybrid materials for electrocatalytic applications. Here, we investigate the electrochemical behavior of graphene nanoribbons (GNR) deposited onto a glassy carbon electrode using pi - pi stacking interactions. Using the bipyrimidine moiety on the nanoribbon edges as a reporter of the proton-coupled electron transfer chemistry, we illustrate that the simple electrochemical treatment of as-deposited nanoribbon generates a hybrid material that is in strong electronic communication with the conductive support. Overall, this work shows a strategy for modifying the basal plane of carbon materials and provides a potential platform for the incorporation of catalytic metal sites via coordination through the N-functionalities of GNR.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Parallel physics-informed neural networks via domain decomposition

Here we develop a distributed framework for the physics-informed neural networks (PINNs) based on two recent extensions, namely conservative PINNs (cPINNs) and extended PINNs (XPINNs), which employ domain decomposition in space and in time-space, respectively. This domain decomposition endows cPINNs and XPINNs with several advantages over the vanilla PINNs, such as parallelization capacity, large representation capacity, efficient hyperparameter tuning, and is particularly effective for multi-scale and multi-physics problems. Here, we present a parallel algorithm for cPINNs and XPINNs constructed with a hybrid programming model described by MPI + X, where X ∈ {CPUs, GPUs}. The main advantage of cPINN and XPINN over the more classical data and model parallel approaches is the flexibility of optimizing all hyperparameters of each neural network separately in each subdomain. We compare the performance of distributed cPINNs and XPINNs for various forward problems, using both weak and strong scalings. Our results indicate that for space domain decomposition, cPINNs are more efficient in terms of communication cost but XPINNs provide greater flexibility as they can also handle time-domain decomposition for any differential equations, and can deal with any arbitrarily shaped complex subdomains. To this end, we also present an application of the parallel XPINN method for solving an inverse diffusion problem with variable conductivity on the United States map, using ten regions as subdomains.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Diffractive optical elements for multiplexing structured laser beams

We consider methods for obtaining a multitude of structured laser beams (multiplexing) from an illuminating beam (both structured and unstructured) with the help of diffractive optical elements (DOEs). An approach of ‘intelligent multiplexing’ is proposed to describe and develop the methods. A DOE is calculated that forms a set of five diffraction orders located in a line. An example of focusing a set of doughnut-shaped azimuthally polarised laser beams using a diffraction beam splitter is presented. Efficient multiplexing of first-order vortex beams in a two-dimensional region is implemented by a two-dimensional diffraction grating. An approach is proposed and realised in which the transmission functions of a two-dimensional diffraction beam splitter and the elements forming structured laser beams with specified parameters are combined into the transmission function of one element. Such DOEs can be used in optical communication systems for encoding and decoding data. The possibility of using binary curved fork-shaped gratings for the formation of doughnut-shaped three-dimensional vortex beams, which are detected outside the focal plane, is demonstrated. This approach provides additional advantages for safe data transmission; it can be used in laser processing of materials and in laser manipulation applications. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

DFTB+ is a versatile community developed open source software package offering fast and efficient methods for carrying out atomistic quantum mechanical simulations. By implementing various methods approximating density functional theory (DFT), such as the density functional based tight binding (DFTB) and the extended tight binding method, it enables simulations of large systems and long timescales with reasonable accuracy while being considerably faster for typical simulations than the respective ab initio methods. Based on the DFTB framework, it additionally offers approximated versions of various DFT extensions including hybrid functionals, time dependent formalism for treating excited systems, electron transport using non-equilibrium Green’s functions, and many more. DFTB+ can be used as a user-friendly standalone application in addition to being embedded into other software packages as a library or acting as a calculation-server accessed by socket communication. We give an overview of the recently developed capabilities of the DFTB+ code, demonstrating with a few use case examples, discuss the strengths and weaknesses of the various features, and also discuss on-going developments and possible future perspectives.

74 ATOMIC AND MOLECULAR PHYSICS↗