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At least 757 records · Page 42

Recent advances in birefringent filters

In the past several years, important developments have been made in the construction and theory of birefringent filters. Tunable filters that operate from 4500 to 7000 A with full widths at half maximum of 0.05 A and maximum transmissions of almost 20 percent have been constructed. Inexpensive large-aperture (at least 15 cm) achromatic waveplates have been fabricated which allow full use of resolution-solid angle products that are 100 times that of Fabry-Perots and 10,000 times that of grating systems.

Title, A. M.↗

Aeroelastic stability and response of horizontal axis wind turbine blades

The coupled flap-lag-torsion equations of motion of an isolated horizontal axis wind turbine blade are formulated. Quasi-steady blade-element strip theory was applied to derive the aerodynamic operator which includes boundary layer type gradient winds. The final equations which have periodic coefficients were solved in order to obtain the aeroelastic response and stability of large horizontal axis wind turbine blade. A new method of generating an appropriate time-dependent equilibrium position (required for the stability analysis) has been implemented. Representative steady-state responses and stability boundaries, applicable mainly to an existing blade design (NASA/-ERDA MOD-0), are presented. The results indicate that the MOD-0 configuration is a basically stable design and that blade stability is not sensitive to offsets between blade elastic axis and aerodynamic center. Blade stability appears to be sensitive to precone. The tower shadow (or wake) has a considerable effect on the flap response but leaves blade stability unchanged. Finally, it was found that non linear terms in the equations of motion can significantly affect the linearized stability boundaries, however, these terms have a negligible effect on blade response at operating conditions.

Kottapalli, S. B. R.↗

Operational implications of some NACA/NASA rotary wing induced velocity studies

Wind tunnel measurements show that the wake of a rotor, except at near-hovering speeds, is not like that of a propeller. The wake is more like that of a wing except that, because of the slow speeds, the wake velocities may be much greater. The helicopter can produce a wake hazard to following light aircraft that is disproportionately great compared to an equivalent fixed-wing aircraft. This hazard should be recognized by both pilots and airport controllers when operating in congested areas. Even simple momentum theory shows that, in autorotation and partial-power descent, the required power is a complex function of both airspeed and descent angle. The nonlinear characteristic, together with an almost total lack of usable instrumentation at low airspeeds, has led to numerous power-settling accidents. The same theory shows that there is a minimum forward speed at which a rotor can autorotate. Neglect of, or inadequate appraisal of this minimum speed has also led to numerous accidents. Ground effect and the problems it creates is discussed.

Heyson, H. H.↗

General Theory of the Double Fed Synchronous Machine

Motor and generator operation of a double-fed synchronous machine were studied and physically and mathematically treated. Experiments with different connections, voltages, etc. were carried out. It was concluded that a certain degree of asymmetry is necessary for the best utilization of the machine.

El-Magrabi, M. G.↗

Design Spectrum Analysis in NASTRAN

The utility of Design Spectrum Analysis is to give a mode by mode characterization of the behavior of a design under a given loading. The theory of design spectrum is discussed after operations are explained. User instructions are taken up here in three parts: Transient Preface, Maximum Envelope Spectrum, and RMS Average Spectrum followed by a Summary Table. A single DMAP ALTER packet will provide for all parts of the design spectrum operations. The starting point for getting a modal break-down of the response to acceleration loading is the Modal Transient rigid format. After eigenvalue extraction, modal vectors need to be isolated in the full set of physical coordinates (P-sized as opposed to the D-sized vectors in RF 12). After integration for transient response the results are scanned over the solution time interval for the peak values and for the times that they occur. A module called SCAN was written to do this job, that organizes these maxima into a diagonal output matrix. The maximum amplifier in each mode is applied to the eigenvector of each mode which then reveals the maximum displacements, stresses, forces and boundary reactions that the structure will experience for a load history, mode by mode. The standard NASTRAN output processors have been modified for this task. It is required that modes be normalized to mass.

Butler, T. G.↗

A design methodology for neutral buoyancy simulation of space operations

Neutral buoyancy has often been used in the past for EVA development activities, but little has been done to provide an analytical understanding of the environment and its correlation with space. This paper covers a set of related research topics at the MIT Space Systems Laboratory, dealing with the modeling of the space and underwater environments, validation of the models through testing in neutral buoyancy, parabolic flight, and space flight experiments, and applications of the models to gain a better design methodology for creating meaningful neutral buoyancy simulations. Examples covered include simulation validation criteria for human body dynamics, and for applied torques in a beam rotation task, which is the pacing crew operation for EVA structural assembly. Extensions of the dynamics models are presented for powered vehicles in the underwater environment, and examples given from the MIT Space Telerobotics Research Program, including the Beam Assembly Teleoperator and the Multimode Proximity Operations Device. Future expansions of the modeling theory are also presented, leading to remote vehicles which behave in neutral buoyancy exactly as the modeled system would in space.

Akin, David L.↗

The development of a Flight Test Engineer's Workstation for the Automated Flight Test Management System

The Automated Flight Test Management System (ATMS) is being developed as part of the NASA Aircraft Automation Program. This program focuses on the application of interdisciplinary state-of-the-art technology in artificial intelligence, control theory, and systems methodology to problems of operating and flight testing high-performance aircraft. The development of a Flight Test Engineer's Workstation (FTEWS) is presented, with a detailed description of the system, technical details, and future planned developments. The goal of the FTEWS is to provide flight test engineers and project officers with an automated computer environment for planning, scheduling, and performing flight test programs. The FTEWS system is an outgrowth of the development of ATMS and is an implementation of a component of ATMS on SUN workstations.

Tartt, David M.↗

Going through a quantum phase

Phase measurements on a single-mode radiation field are examined from a system-theoretic viewpoint. Quantum estimation theory is used to establish the primacy of the Susskind-Glogower (SG) phase operator; its phase eigenkets generate the probability operator measure (POM) for maximum likelihood phase estimation. A commuting observables description for the SG-POM on a signal x apparatus state space is derived. It is analogous to the signal-band x image-band formulation for optical heterodyne detection. Because heterodyning realizes the annihilation operator POM, this analogy may help realize the SG-POM. The wave function representation associated with the SG POM is then used to prove the duality between the phase measurement and the number operator measurement, from which a number-phase uncertainty principle is obtained, via Fourier theory, without recourse to linearization. Fourier theory is also employed to establish the principle of number-ket causality, leading to a Paley-Wiener condition that must be satisfied by the phase-measurement probability density function (PDF) for a single-mode field in an arbitrary quantum state. Finally, a two-mode phase measurement is shown to afford phase-conjugate quantum communication at zero error probability with finite average photon number. Application of this construct to interferometric precision measurements is briefly discussed.

Shapiro, Jeffrey H.↗

Structural design using equilibrium programming

Multiple nonlinear programming methods are combined in the method of equilibrium programming. Equilibrium programming theory has been appied to problems in operations research, and in the present study it is investigated as a framework to solve structural design problems. Several existing formal methods for structural optimization are shown to actually be equilibrium programming methods. Additionally, the equilibrium programming framework is utilized to develop a new structural design method. Selected computational results are presented to demonstrate the methods.

Scotti, Stephen J.↗

Telemetering and telecommunications research

The research center activities during the reporting period have been focused in three areas: (1) developing the necessary equipment and test procedures to support the testing of 8PSK-TCM through TDRSS from the WSGT; (2) extending the theoretical decoder work to higher speeds with a design goal of 600MBPS at 2 bits/Hz; and (3) completing the initial phase of the CPFSK Multi-H research and determining what subsets (if any) of these coding schemes are useful in the TDRSS environment. The equipment for the WSGT TCM testing has been completed and is functioning in the lab at NMSU. Measured results to date indicate that the uncoded system with the modified HRD and NMSU symbol sync operates at 1 to 1.5 dB from theory when processing encoded 8PSK. The NMSU pragmatic decoder when combined with these units produces approximately 2.9 dB of coding gain at 10(exp -5) BER. Our study of CPFSK with Multi-H coding has reached a critical stage. The principal conclusions reached in this activity are: (1) no scheme using Multi-H alone investigated by us or found in the literature produces power/bandwidth trades that are as good as TCM with filtered 8PSK; (2) when Multi-H is combined with convolutional coding, one can obtain better coding gain than with Multi-H alone but still no better power/bandwidth performance than TCM and these gains are available only with complex receivers; (3) the only advantage we can find for the CPFSK schemes over filtered MPSK with TCM is that they are constant envelope (however, constant envelope is of no benefit in a multiple access channel and of questionable benefit in a single access channel since driving the TWT to saturation in this situation is generally acceptable); and (4) based upon these results the center's research program will focus on concluding the existing CPFSK studies.

Osborne, William P.↗

Response Classification Images in Vernier Acuity

Orientation selective and local sign mechanisms have been proposed as the basis for vernier acuity judgments. Linear image features contributing to discrimination can be determined for a two choice task by adding external noise to the images and then averaging the noises separately for the four types of stimulus/response trials. This method is applied to a vernier acuity task with different spatial separations to compare the predictions of the two theories. Three well-practiced observers were presented around 5000 trials of a vernier stimulus consisting of two dark horizontal lines (5 min by 0.3 min) within additive low-contrast white noise. Two spatial separations were tested, abutting and a 10 min horizontal separation. The task was to determine whether the target lines were aligned or vertically offset. The noises were averaged separately for the four stimulus/response trial types (e.g., stimulus = offset, response = aligned). The sum of the two 'not aligned' images was then subtracted from the sum of the 'aligned' images to obtain an overall image. Spatially smoothed images were quantized according to expected variability in the smoothed images to allow estimation of the statistical significance of image features. The response images from the 10 min separation condition are consistent with the local sign theory, having the appearance of two linear operators measuring vertical position with opposite sign. The images from the abutting stimulus have the same appearance with the two operators closer together. The image predicted by an oriented filter model is similar, but has its greatest weight in the abutting region, while the response images fall to nonsignificance there. The response correlation image method, previously demonstrated for letter discrimination, clarifies the features used in vernier acuity.

Ahumada, Albert J., Jr.↗

It's Not a Big Sky After All: Justification for a Close Approach Prediction and Risk Assessment Process

There is often skepticism about the need for Conjunction Assessment from mission operators that invest in the "big sky theory", which states that the likelihood of a collision is so small that it can be neglected. On 10 February 2009, the collision between Iridium 3; and Cosmos 2251 provided an indication that this theory is invalid and that a CA process should be considered for all missions. This paper presents statistics of the effect of the Iridium/Cosmos collision on NASA's Earth Science Constellation as well as results of analyses which characterize the debris environment for NASA's robotic missions.

Newman, Lauri Kraft↗

A Vehicle Management End-to-End Testing and Analysis Platform for Validation of Mission and Fault Management Algorithms to Reduce Risk for NASAs Space Launch System

The engineering development of the National Aeronautics and Space Administration's (NASA) new Space Launch System (SLS) requires cross discipline teams with extensive knowledge of launch vehicle subsystems, information theory, and autonomous algorithms dealing with all operations from pre-launch through on orbit operations. The nominal and off-nominal characteristics of SLS's elements and subsystems must be understood and matched with the autonomous algorithm monitoring and mitigation capabilities for accurate control and response to abnormal conditions throughout all vehicle mission flight phases, including precipitating safing actions and crew aborts. This presents a large and complex systems engineering challenge, which is being addressed in part by focusing on the specific subsystems involved in the handling of off-nominal mission and fault tolerance with response management. Using traditional model-based system and software engineering design principles from the Unified Modeling Language (UML) and Systems Modeling Language (SysML), the Mission and Fault Management (M&FM) algorithms for the vehicle are crafted and vetted in Integrated Development Teams (IDTs) composed of multiple development disciplines such as Systems Engineering (SE), Flight Software (FSW), Safety and Mission Assurance (S&MA) and the major subsystems and vehicle elements such as Main Propulsion Systems (MPS), boosters, avionics, Guidance, Navigation, and Control (GNC), Thrust Vector Control (TVC), and liquid engines. These model-based algorithms and their development lifecycle from inception through FSW certification are an important focus of SLS's development effort to further ensure reliable detection and response to off-nominal vehicle states during all phases of vehicle operation from pre-launch through end of flight. To test and validate these M&FM algorithms a dedicated test-bed was developed for full Vehicle Management End-to-End Testing (VMET). For addressing fault management (FM) early in the development lifecycle for the SLS program, NASA formed the M&FM team as part of the Integrated Systems Health Management and Automation Branch under the Spacecraft Vehicle Systems Department at the Marshall Space Flight Center (MSFC). To support the development of the FM algorithms, the VMET developed by the M&FM team provides the ability to integrate the algorithms, perform test cases, and integrate vendor-supplied physics-based launch vehicle (LV) subsystem models. Additionally, the team has developed processes for implementing and validating the M&FM algorithms for concept validation and risk reduction. The flexibility of the VMET capabilities enables thorough testing of the M&FM algorithms by providing configurable suites of both nominal and off-nominal test cases to validate the developed algorithms utilizing actual subsystem models such as MPS, GNC, and others. One of the principal functions of VMET is to validate the M&FM algorithms and substantiate them with performance baselines for each of the target vehicle subsystems in an independent platform exterior to the flight software test and validation processes. In any software development process there is inherent risk in the interpretation and implementation of concepts from requirements and test cases into flight software compounded with potential human errors throughout the development and regression testing lifecycle. Risk reduction is addressed by the M&FM group but in particular by the Analysis Team working with other organizations such as S&MA, Structures and Environments, GNC, Orion, Crew Office, Flight Operations, and Ground Operations by assessing performance of the M&FM algorithms in terms of their ability to reduce Loss of Mission (LOM) and Loss of Crew (LOC) probabilities. In addition, through state machine and diagnostic modeling, analysis efforts investigate a broader suite of failure effects and associated detection and responses to be tested in VMET to ensure reliable failure detection, and confirm responses do not create additional risks or cause undesired states through interactive dynamic effects with other algorithms and systems. VMET further contributes to risk reduction by prototyping and exercising the M&FM algorithms early in their implementation and without any inherent hindrances such as meeting FSW processor scheduling constraints due to their target platform - the ARINC 6535-partitioned Operating System, resource limitations, and other factors related to integration with other subsystems not directly involved with M&FM such as telemetry packing and processing. The baseline plan for use of VMET encompasses testing the original M&FM algorithms coded in the same C++ language and state machine architectural concepts as that used by FSW. This enables the development of performance standards and test cases to characterize the M&FM algorithms and sets a benchmark from which to measure their effectiveness and performance in the exterior FSW development and test processes. This paper is outlined in a systematic fashion analogous to a lifecycle process flow for engineering development of algorithms into software and testing. Section I describes the NASA SLS M&FM context, presenting the current infrastructure, leading principles, methods, and participants. Section II defines the testing philosophy of the M&FM algorithms as related to VMET followed by section III, which presents the modeling methods of the algorithms to be tested and validated in VMET. Its details are then further presented in section IV followed by Section V presenting integration, test status, and state analysis. Finally, section VI addresses the summary and forward directions followed by the appendices presenting relevant information on terminology and documentation.

Trevino, Luis↗

A Vehicle Management End-to-End Testing and Analysis Platform for Validation of Mission and Fault Management Algorithms to Reduce Risk for NASA's Space Launch System

The engineering development of the new Space Launch System (SLS) launch vehicle requires cross discipline teams with extensive knowledge of launch vehicle subsystems, information theory, and autonomous algorithms dealing with all operations from pre-launch through on orbit operations. The characteristics of these spacecraft systems must be matched with the autonomous algorithm monitoring and mitigation capabilities for accurate control and response to abnormal conditions throughout all vehicle mission flight phases, including precipitating safing actions and crew aborts. This presents a large and complex system engineering challenge, which is being addressed in part by focusing on the specific subsystems involved in the handling of off-nominal mission and fault tolerance with response management. Using traditional model based system and software engineering design principles from the Unified Modeling Language (UML) and Systems Modeling Language (SysML), the Mission and Fault Management (M&FM) algorithms for the vehicle are crafted and vetted in specialized Integrated Development Teams (IDTs) composed of multiple development disciplines such as Systems Engineering (SE), Flight Software (FSW), Safety and Mission Assurance (S&MA) and the major subsystems and vehicle elements such as Main Propulsion Systems (MPS), boosters, avionics, Guidance, Navigation, and Control (GNC), Thrust Vector Control (TVC), and liquid engines. These model based algorithms and their development lifecycle from inception through Flight Software certification are an important focus of this development effort to further insure reliable detection and response to off-nominal vehicle states during all phases of vehicle operation from pre-launch through end of flight. NASA formed a dedicated M&FM team for addressing fault management early in the development lifecycle for the SLS initiative. As part of the development of the M&FM capabilities, this team has developed a dedicated testbed that integrates specific M&FM algorithms, specialized nominal and off-nominal test cases, and vendor-supplied physics-based launch vehicle subsystem models. Additionally, the team has developed processes for implementing and validating these algorithms for concept validation and risk reduction for the SLS program. The flexibility of the Vehicle Management End-to-end Testbed (VMET) enables thorough testing of the M&FM algorithms by providing configurable suites of both nominal and off-nominal test cases to validate the developed algorithms utilizing actual subsystem models such as MPS. The intent of VMET is to validate the M&FM algorithms and substantiate them with performance baselines for each of the target vehicle subsystems in an independent platform exterior to the flight software development infrastructure and its related testing entities. In any software development process there is inherent risk in the interpretation and implementation of concepts into software through requirements and test cases into flight software compounded with potential human errors throughout the development lifecycle. Risk reduction is addressed by the M&FM analysis group working with other organizations such as S&MA, Structures and Environments, GNC, Orion, the Crew Office, Flight Operations, and Ground Operations by assessing performance of the M&FM algorithms in terms of their ability to reduce Loss of Mission and Loss of Crew probabilities. In addition, through state machine and diagnostic modeling, analysis efforts investigate a broader suite of failure effects and associated detection and responses that can be tested in VMET to ensure that failures can be detected, and confirm that responses do not create additional risks or cause undesired states through interactive dynamic effects with other algorithms and systems. VMET further contributes to risk reduction by prototyping and exercising the M&FM algorithms early in their implementation and without any inherent hindrances such as meeting FSW processor scheduling constraints due to their target platform - ARINC 653 partitioned OS, resource limitations, and other factors related to integration with other subsystems not directly involved with M&FM such as telemetry packing and processing. The baseline plan for use of VMET encompasses testing the original M&FM algorithms coded in the same C++ language and state machine architectural concepts as that used by Flight Software. This enables the development of performance standards and test cases to characterize the M&FM algorithms and sets a benchmark from which to measure the effectiveness of M&FM algorithms performance in the FSW development and test processes.

Trevino, Luis↗

A Vehicle Management End-to-End Testing and Analysis Platform for Validation of Mission and Fault Management Algorithms to Reduce Risk for NASA's Space Launch System

The development of the Space Launch System (SLS) launch vehicle requires cross discipline teams with extensive knowledge of launch vehicle subsystems, information theory, and autonomous algorithms dealing with all operations from pre-launch through on orbit operations. The characteristics of these systems must be matched with the autonomous algorithm monitoring and mitigation capabilities for accurate control and response to abnormal conditions throughout all vehicle mission flight phases, including precipitating safing actions and crew aborts. This presents a large complex systems engineering challenge being addressed in part by focusing on the specific subsystems handling of off-nominal mission and fault tolerance. Using traditional model based system and software engineering design principles from the Unified Modeling Language (UML), the Mission and Fault Management (M&FM) algorithms are crafted and vetted in specialized Integrated Development Teams composed of multiple development disciplines. NASA also has formed an M&FM team for addressing fault management early in the development lifecycle. This team has developed a dedicated Vehicle Management End-to-End Testbed (VMET) that integrates specific M&FM algorithms, specialized nominal and off-nominal test cases, and vendor-supplied physics-based launch vehicle subsystem models. The flexibility of VMET enables thorough testing of the M&FM algorithms by providing configurable suites of both nominal and off-nominal test cases to validate the algorithms utilizing actual subsystem models. The intent is to validate the algorithms and substantiate them with performance baselines for each of the vehicle subsystems in an independent platform exterior to flight software test processes. In any software development process there is inherent risk in the interpretation and implementation of concepts into software through requirements and test processes. Risk reduction is addressed by working with other organizations such as S&MA, Structures and Environments, GNC, Orion, the Crew Office, Flight Operations, and Ground Operations by assessing performance of the M&FM algorithms in terms of their ability to reduce Loss of Mission and Loss of Crew probabilities. In addition, through state machine and diagnostic modeling, analysis efforts investigate a broader suite of failure effects and detection and responses that can be tested in VMET and confirm that responses do not create additional risks or cause undesired states through interactive dynamic effects with other algorithms and systems. VMET further contributes to risk reduction by prototyping and exercising the M&FM algorithms early in their implementation and without any inherent hindrances such as meeting FSW processor scheduling constraints due to their target platform - ARINC 653 partitioned OS, resource limitations, and other factors related to integration with other subsystems not directly involved with M&FM. The plan for VMET encompasses testing the original M&FM algorithms coded in the same C++ language and state machine architectural concepts as that used by Flight Software. This enables the development of performance standards and test cases to characterize the M&FM algorithms and sets a benchmark from which to measure the effectiveness of M&FM algorithms performance in the FSW development and test processes. This paper is outlined in a systematic fashion analogous to a lifecycle process flow for engineering development of algorithms into software and testing. Section I describes the NASA SLS M&FM context, presenting the current infrastructure, leading principles, methods, and participants. Section II defines the testing philosophy of the M&FM algorithms as related to VMET followed by section III, which presents the modeling methods of the algorithms to be tested and validated in VMET. Its details are then further presented in section IV followed by Section V presenting integration, test status, and state analysis. Finally, section VI addresses the summary and forward directions followed by the appendices presenting relevant information on terminology and documentation.

Trevino, Luis↗

NASA GSFC Report on CCSDS Recommendations 2.1.8A B Minimum Earth Station Transmitter Frequency Resolution for Spacecraft Receiver Acquisition

In Fall 2016, ESA presented paper SLS-RFM 16-10 documenting a possible issue with the frequency lock-in range specification in Recommendation 2.1.8A of typically 267 to 1067 Hz in considerings (b) from considerings (a) for loop bandwidths [2B(sub LO)] in the range of 200 to 800 Hz with a recommendation of 100 Hz step size for frequency sweeping. The paper calculated the lock-in range to be (+/-)266 to (+/-)1064 rad/s or (+/-)42 to (+/-)168 Hz. Also, Recommendation 2.1.8B has the same issue for considering (a) and (b), i.e. for 2B(sub LO) =10 Hz, a lock-in range of 13 Hz was specified and a recommendation of 5 Hz step size for frequency sweeping. ESA also provided test results from the Rosetta and Exomars transponders. The results were somewhat inconsistent since the tests to verify lock-in and pull-in range did not include acquisition time, which is vital to the definition of these performance measures. This paper will address these test results below. However, we first examine the rationale for Recommendation 2.1.8A/B and its consistency with the theory of 2nd order phase lock loop operations. Our approach is to design a digital phase locked loop (DPLL) from phase locked loop (PLL) requirements. All analysis will be performed with a DPLL.

digital phase locked loop↗

Microscopic mechanism of unusual lattice thermal transport in TlInTe 2

We investigate the microscopic mechanism of ultralow lattice thermal conductivity (κ l ) of TlInTe 2 and its weak temperature dependence using a unified theory of lattice heat transport, that considers contributions arising from the particle-like propagation as well as wave-like tunneling of phonons. While we use the Peierls–Boltzmann transport equation (PBTE) to calculate the particle-like contributions (κ l (PBTE)), we explicitly calculate the off-diagonal (OD) components of the heat-flux operator within a first-principles density functional theory framework to determine the contributions (κ l (OD)) arising from the wave-like tunneling of phonons. At each temperature, T, we anharmonically renormalize the phonon frequencies using the self-consistent phonon theory including quartic anharmonicity, and utilize them to calculate κ l (PBTE) and κ l (OD). With the combined inclusion of κ l (PBTE), κ l (OD), and additional grain-boundary scatterings, our calculations successfully reproduce the experimental results. Our analysis shows that large quartic anharmonicity of TlInTe 2 (a) strongly hardens the low-energy phonon branches, (b) diminishes the three-phonon scattering processes at finite T, and (c) recovers the weaker than T –1 decay of the measured κ l .

36 MATERIALS SCIENCE↗

Random Phase Approximation Correlation Energy Using Real-Space Density Functional Perturbation Theory

We present a real-space method for computing the random phase approximation (RPA) correlation energy within Kohn–Sham density functional theory, leveraging the low-rank nature of the frequency-dependent density response operator. In particular, we employ a cubic-scaling formalism based on density functional perturbation theory that circumvents the calculation of the response function matrix, instead relying on the ability to compute its product with a vector through the solution of the associated Sternheimer linear systems. We develop a large-scale parallel implementation of this formalism using the subspace iteration method in conjunction with the spectral quadrature method while employing the Kronecker product-based method for the application of the Coulomb operator and the conjugate orthogonal conjugate gradient method for the solution of the linear systems. We demonstrate convergence with respect to key parameters and verify the method’s accuracy by comparing with plane-wave results. We show that the framework achieves good strong scaling to many thousands of processors, reducing the time to solution for a lithium hydride system with 128 electrons to around 150 s on 4608 processors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗