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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

SU-F-R-40: Robustness Test of Computed Tomography Textures of Lung Tissues to Varying Scanning Protocols Using a Realistic Phantom Environment

Purpose: The reliability of computed tomography (CT) textures is an important element of radiomics analysis. This study investigates the dependency of lung CT textures on different breathing phases and changes in CT image acquisition protocols in a realistic phantom setting. Methods: We investigated 11 CT texture features for radiation-induced lung disease from 3 categories (first-order, grey level co-ocurrence matrix (GLCM), and Law’s filter). A biomechanical swine lung phantom was scanned at two breathing phases (inhale/exhale) and two scanning protocols set for PET/CT and diagnostic CT scanning. Lung volumes acquired from the CT images were divided into 2-dimensional sub-regions with a grid spacing of 31 mm. The distribution of the evaluated texture features from these sub-regions were compared between the two scanning protocols and two breathing phases. The significance of each factor on feature values were tested at 95% significance level using analysis of covariance (ANCOVA) model with interaction terms included. Robustness of a feature to a scanning factor was defined as non-significant dependence on the factor. Results: Three GLCM textures (variance, sum entropy, difference entropy) were robust to breathing changes. Two GLCM (variance, sum entropy) and 3 Law’s filter textures (S5L5, E5L5, W5L5) were robust to scanner changes. Moreover, the two GLCM textures (variance, sum entropy) were consistent across all 4 scanning conditions. First-order features, especially Hounsfield unit intensity features, presented the most drastic variation up to 39%. Conclusion: Amongst the studied features, GLCM and Law’s filter texture features were more robust than first-order features. However, the majority of the features were modified by either breathing phase or scanner changes, suggesting a need for calibration when retrospectively comparing scans obtained at different conditions. Further investigation is necessary to identify the sensitivity of individual image acquisition parameters.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2011

Secondary Pollutants from Ozone Reaction with Ventilation Filters and Degradation of Filter Media Additives

Prior research suggests that chemical processes taking place on the surface of particle filters employed in buildings may lead to the formation of harmful secondary byproducts. We investigated ozone reactions with fiberglass, polyester, cotton/polyester and polyolefin filter media, as well as hydrolysis of filter media additives. Studies were carried out on unused media, and on filters that were installed for 3 months in buildings at two different locations in the San Francisco Bay Area. Specimens from each filter media were exposed to {approx}150 ppbv ozone in a flow tube under a constant flow of dry or humidified air (50percent RH). Ozone breakthrough was recorded for each sample over periods of {approx}1000 min; the ozone uptake rate was calculated for an initial transient period and for steady-state conditions. While ozone uptake was observed in all cases, we did not observe significant differences in the uptake rate and capacity for the various types of filter media tested. Most experiments were performed at an airflow rate of 1.3 L/min (face velocity = 0.013 m/s), and a few tests were also run at higher rates (8 to 10 L/min). Formaldehyde and acetaldehyde, two oxidation byproducts, were quantified downstream of each sample. Those aldehydes (m/z 31 and 45) and other volatile byproducts (m/z 57, 59, 61 and 101) were also detected in real-time using Proton-Transfer Reaction - Mass Spectrometry (PTR-MS). Low-ppbv byproduct emissions were consistently higher under humidified air than under dry conditions, and were higher when the filters were loaded with particles, as compared with unused filters. No significant differences were observed when ozone reacted over various types of filter media. Fiberglass filters heavily coated with impaction oil (tackifier) showed higher formaldehyde emissions than other samples. Those emissions were particularly high in the case of used filters, and were observed even in the absence of ozone, suggesting that hydrolysis of additives, rather than ozonolysis, is the main formaldehyde source in those filters. Emission rates of formaldehyde and acetaldehyde were not found to be large enough to substantially increase indoor concentrations in typical building scenarios. Nevertheless, ozone reactions on HVAC filters cannot be ignored as a source of low levels of indoor irritants.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2011

Radiological Monitoring of Waste Treatment Plant

Scheduled waste in West Malaysia is handled by Concession Company and is stored and then is incinerated. It is known that incineration process may result in naturally occurring radioactive materials (NORM) to be concentrated. In this study we have measured three samples consist of by-product from the operation process such as slag, filter cake and fly ash. Other various environmental media such as air, surface water, groundwater and soil within and around the plant have also been analysed for their radioactivity levels. The concentration of Ra-226, Ac-228 and K-40 in slag are 0.062 Bq/g, 0.016 Bq/g and 0.19 Bq/g respectively. The total activity (Ra{sub eq}) in slag is 99.5 Bq/kg. The concentration in fly ash is 0.032 Bq/g, 0.16 Bq/g and 0.34 Bq/g for Ra-226, Ac-228 and K-40 respectively resulting in Raeq of 287.0 Bq/kg. For filter cake, the concentration is 0.13 Bq/g, 0.031 Bq/g and 0.33 Bq/g for Ra-226, Ac-228 and K-40 respectively resulting in Raeq of 199.7 Bq/kg. The external radiation level ranges from 0.08 {mu}Sv/h (Administrative building) to 0.35 {mu}Sv/h (TENORM storage area). The concentration level of radon and thoron progeny varies from 0.0001 to 0.0016 WL and 0.0006 WL to 0.002 WL respectively. For soil samples, the activity ranges from 0.11 Bq/g to 0.29 Bq/g, 0.06 Bq/g to 0.18 Bq/g and 0.065 Bq/g to 0.38 Bq/g for Ra-226, Ac-228 and K-40 respectively. While activity in water, except for a trace of K-40, it is non-detectable.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2014

High spatial resolution upgrade of the electron cyclotron emission radiometer for the DIII-D tokamak

The 40-channel DIII-D electron cyclotron emission (ECE) radiometer provides measurements of T{sub e}(r,t) at the tokamak midplane from optically thick, second harmonic X-mode emission over a frequency range of 83–130 GHz. The frequency spacing of the radiometer's channels results in a spatial resolution of ∼1–3 cm, depending on local magnetic field and electron temperature. A new high resolution subsystem has been added to the DIII-D ECE radiometer to make sub-centimeter (0.6–0.8 cm) resolution T{sub e} measurements. The high resolution subsystem branches off from the regular channels’ IF bands and consists of a microwave switch to toggle between IF bands, a switched filter bank for frequency selectivity, an adjustable local oscillator and mixer for further frequency down-conversion, and a set of eight microwave filters in the 2–4 GHz range. Higher spatial resolution is achieved through the use of a narrower (200 MHz) filter bandwidth and closer spacing between the filters’ center frequencies (250 MHz). This configuration allows for full coverage of the 83–130 GHz frequency range in 2 GHz bands. Depending on the local magnetic field, this translates into a “zoomed-in” analysis of a ∼2–4 cm radial region. Expected uses of these channels include mapping the spatial dependence of Alfven eigenmodes, geodesic acoustic modes, and externally applied magnetic perturbations. Initial T{sub e} measurements, which demonstrate that the desired resolution is achieved, are presented.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

A tandem time–of–flight spectrometer for negative–ion/positive–ion coincidence measurements with soft x-ray excitation

We present a newly constructed spectrometer for negative–ion/positive–ion coincidence spectroscopy of gaseous samples. The instrument consists of two time–of–flight ion spectrometers and a magnetic momentum filter for deflection of electrons. The instrument can measure double and triple coincidences between mass–resolved negative and positive ions with high detection efficiency. First results include identification of several negative–ion/positive–ion coincidence channels following inner-shell photoexcitation of sulfur hexafluoride (SF{sub 6})

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2018

Wavelength-selective thermal extraction for higher efficiency and power density thermophotovoltaics

Thermophotovoltaics have long been of interest as an energy conversion technology but suffer from low power density and low efficiency. Structured emitters designed to alter the emission spectrum and increase the efficiency are not stable at the necessary high emitter temperatures and also reduce the power density. Here, we propose a wavelength-selective thermal extraction device that mitigates these challenges and demonstrate a transfer-printing process needed to fabricate the device. The device consists of a ZnS solid hemisphere with a patterned thin film optical filter that passively increases the far-field radiated flux from an emitter within a wavelength band near the bandgap of a photovoltaic cell. Crucially, the device does not need to be in physical contact with the emitter and thus can be maintained at a lower temperature, circumventing the thermal stability challenge. Our work helps one to address long-standing issues with applications of thermophotovoltaics.

14 SOLAR ENERGY↗
DOE OSTI2021

Fast and robust all-electron density functional theory calculations in solids using orthogonalized enriched finite elements

Here, we present a computationally efficient approach to perform systematically convergent real-space all-electron Kohn-Sham density functional theory calculations for solids using an enriched finite element (FE) basis. The enriched FE basis is constructed by augmenting the classical FE basis with atom-centered numerical basis functions, comprising of atomic solutions to the Kohn-Sham problem. Notably, to improve the conditioning, we orthogonalize the enrichment functions with respect to the classical FE basis, without sacrificing the locality of the resultant basis. In addition to improved conditioning, this orthogonalization procedure also renders the overlap matrix block diagonal, greatly simplifying its inversion. Subsequently, we use a Chebyshev polynomial based filtering technique to efficiently compute the occupied eigenspace in each self-consistent field iteration. We demonstrate the accuracy and efficiency of the proposed approach on periodic unit cells and supercells. The benchmark studies show a staggering 130× speedup of the orthogonalized enriched FE basis over the classical FE basis. We also present a comparison of the orthogonalized enriched FE basis with the linearized augmented plane-wave + local orbitals basis, both in terms of accuracy and efficiency. Notably, we demonstrate that the orthogonalized enriched FE basis can handle large system sizes of ~10 000 electrons. Finally, we observe good parallel scalability of our implementation with 92% efficiency at 22× speedup for a system with 620 electrons

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

Monitoring Thermal Fatigue Damage In Nuclear Power Plant Materials Using Acoustic Emission

Proactive aging management of nuclear power plant passive components requires technologies to enable monitoring and accurate quantification of material condition at early stages of degradation (i.e., pre-macrocrack). Acoustic emission (AE) is well-suited to continuous monitoring of component degradation and is proposed as a method to monitor degradation during accelerated thermal fatigue tests. A key consideration is the ability to separate degradation responses from external sources such as water spray induced during thermal fatigue testing. Water spray provides a significant background of acoustic signals, which can overwhelm AE signals caused by degradation. Analysis of AE signal frequency and energy is proposed in this work as a means for separating degradation signals from background sources. Encouraging results were obtained by applying both frequency and energy filters to preliminary data. The analysis of signals filtered using frequency and energy provides signatures exhibiting several characteristics that are consistent with degradation accumulation in materials. Future work is planned to enable verification of the efficacy of AE for thermal fatigue crack initiation detection. While the emphasis has been placed on the use of AE for crack initiation detection during accelerated aging tests, this work also has implications with respect to the use of AE as a primary tool for early degradation monitoring in nuclear power plant materials. The development of NDE tools for characterization of aging in materials can also benefit from the use of a technology such as AE which can continuously monitor and detect crack initiation during accelerated aging tests.

acoustic emission↗
DOE OSTI2011

A novel computer-aided lung nodule detection system for CT images

Purpose: The paper presents a complete computer-aided detection (CAD) system for the detection of lung nodules in computed tomography images. A new mixed feature selection and classification methodology is applied for the first time on a difficult medical image analysis problem. Methods: The CAD system was trained and tested on images from the publicly available Lung Image Database Consortium (LIDC) on the National Cancer Institute website. The detection stage of the system consists of a nodule segmentation method based on nodule and vessel enhancement filters and a computed divergence feature to locate the centers of the nodule clusters. In the subsequent classification stage, invariant features, defined on a gauge coordinates system, are used to differentiate between real nodules and some forms of blood vessels that are easily generating false positive detections. The performance of the novel feature-selective classifier based on genetic algorithms and artificial neural networks (ANNs) is compared with that of two other established classifiers, namely, support vector machines (SVMs) and fixed-topology neural networks. A set of 235 randomly selected cases from the LIDC database was used to train the CAD system. The system has been tested on 125 independent cases from the LIDC database. Results: The overall performance of the fixed-topology ANN classifier slightly exceeds that of the other classifiers, provided the number of internal ANN nodes is chosen well. Making educated guesses about the number of internal ANN nodes is not needed in the new feature-selective classifier, and therefore this classifier remains interesting due to its flexibility and adaptability to the complexity of the classification problem to be solved. Our fixed-topology ANN classifier with 11 hidden nodes reaches a detection sensitivity of 87.5% with an average of four false positives per scan, for nodules with diameter greater than or equal to 3 mm. Analysis of the false positive items reveals that a considerable proportion (18%) of them are smaller nodules, less than 3 mm in diameter. Conclusions: A complete CAD system incorporating novel features is presented, and its performance with three separate classifiers is compared and analyzed. The overall performance of our CAD system equipped with any of the three classifiers is well with respect to other methods described in literature.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2019

High-throughput assessment of hypothetical zeolite materials for their synthesizeability and industrial deployability

Zeolites are important microporous framework materials, where 200+ structures are known to exist and many millions so-called hypothetical materials can be computationally created. Here, we screen the “Deem” database of hypothetical zeolite structures to find experimentally feasible and industrially relevant materials. We use established and existing criteria and structure descriptors (lattice energy, local interatomic distances, TTT angles), and we develop new criteria which are based on 5-th neighbor distances to T-atoms, tetrahedral order parameters (or, tetrahedrality), and porosity and channel dimensionality. Our filter funnel for screening the most attractive zeolite materials that we construct consists of nine different types of criteria and a total of 53 subcriteria. The funnel reduces the pool of candidate materials from initially >300,000 to 70 and 33, respectively, depending on the channel dimensionality constraint applied (2- and 3-dimensional vs. only 3-dimensional channels). Here, we find that it is critically important to define longer range and more stringent criteria such as the new 5-th neighbor distances to T-atoms and the tetrahedrality descriptor in order to succeed in reducing the huge pool of candidates to a manageable number. Apart from four experimentally achieved structures (BEC, BOG, ISV, SSF), all other candidates are hypothetical frameworks, thus, representing most valuable targets for synthesis and application. Detailed analysis of the screening data allowed us to also propose an exciting future direction how such screening studies as ours could be improved and how framework generating algorithms could be competitively optimized.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Identification of Differential Gene Expression Patterns after Acute Exposure to High and Low Doses of Low-LET Ionizing Radiation in a Reconstituted Human Skin Tissue

Our goal here was to identify dose and temporal dependent radiation responses in a complex tissue, reconstituted human skin. Direct sequencing of RNA (RNA-seq) was used to quantify altered transcripts following exposure to 0.1, 2 and 10 Gy of ionizing radiation at 3 and 8 hours. These doses include a low dose in the range of some medical diagnostic procedures (0.1 Gy), a dose typically received during radiotherapy (2.0 Gy) and a lethal dose (10 Gy). These doses could be received after an intentional or accidental radiation exposure and biomarkers are needed to rapidly and accurately triage exposed individuals. A total of 1701 genes were deemed to be significantly affected by high dose radiation exposure with the majority of genes affected at 10 Gy. A group of 29 genes including GDF15, BBC3, PPM1D, FDXR, GADD45A, MDM2, CDKN1A, TP53INP1, CYCSP27, SESN1, SESN2, PCNA, and AEN were similarly altered at both 2 and 10 Gy, but not 0.1 Gy, at multiple time points. A much larger group of up regulated genes, including those involved in inflammatory responses, was significantly altered only after a 10 Gy exposure. At high doses, down regulated genes were associated with cell cycle regulation and exhibited an apparent linear response between 2 and 10 Gy. While only a handful of genes were significantly affected by 0.1 Gy exposure using stringent statistical filters, groups of related genes regulating cell cycle progression and inflammatory responses consistently exhibited opposite trends in their regulation compared to the high dose exposures. Differential regulation of PLK1 signaling at low and high doses was confirmed using qRT-PCR. These results indicate that some alterations in gene expression are qualitatively different at low and high doses of radiation in this model system.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2015

NIF S600D Snout Final Design Review (FDR) Report

The S600D is a one or two channel mirror spectrometer which will provide temporal and spatial soft x-ray data in a single NIF shot. It mounts to the existing DIM Imaging Streak Camera (DISC) using the standard NIF kinematic mount design. LLE and LLNL each have responsibilities for the snout. The Laboratory for Laser Energetics (LLE) is subcontracted to design, fabricate, and align the S600D Snout at the OMEGA Laser facility in Rochester, NY before delivery to LLNL. The Snout consists of the Mirror Mount, Kinematic interface to DISC, Slit mount, and filter pack mount. Lawrence Livermore National Laboratory (LLNL) is responsible to fabricate and deliver the Mirror substrates and coatings, Pinhole slits and collimators, Filter material, and Image plates. LLNL is also responsible for the Requirements Definition, Concept of Operations, Debris and Shrapnel analysis, Stakeholder reviews and Integration in the NIF Facility.

42 ENGINEERING↗
DOE OSTI2017

Effects of Laser Etching on the Corrosion Susceptibility of SAVY 4000 and Hagan Containers

Since the late 1990’s, the Hagan container was used as the primary container for packaging of plutonium-bearing materials. The Hagan design consisted of a threaded closure, a Viton® ORing, a carbon-carbon filter, and a 304L stainless steel (SS) body. Over the years, Hagans have shown vulnerability in their design [1]. In 2008, The Department of Energy (DOE) issued DOE M 441.1-1, Nuclear Material Packaging Manual, which detailed an approach to obtain highconfidence in containers by including specific design requirements, material contents and an approach to determine life span from said contents, and surveillance techniques [2]. In response to both the vulnerability issues with the Hagan and DOE M 441.1-1, the SAVY 4000 container with its twist style closure, Viton® O-Ring, Fiberfrax-Gortex filter, and annealed 316L SS body, was designed as the replacement for Hagan containers, but only for a short term lifespan of 5 years [1]. However, both the Hagan and SAVY 4000 are being pushed to maintain a lifespan of 40 years. Therefore, proper confidence must be placed on each component of each container to last a minimum of 40 years. So far, the biggest concern found during surveillance of these containers is corrosion and the potential for failure by corrosion. One concern is that the containers fail due to stress corrosion cracking (SCC), especially around the weld between the collar and the body as welds leave residual stresses. One advantage the SAVY 4000 has is that the body is annealed, but its weld is still susceptible as it was welded after annealing [3, 4]. Moreover, 316L SS is known to have a higher pitting resistance (pits are a precursor to SCC and can also lead to extensive failure of the material), than 304L SS [4]. During recent surveillance activities, two SAVY 4000’s containing Solution Assay Instrument (SAI) solutions were opened. The SAI SAVY 4000’s contained plutonium (Pu) in 3M HCl solution in plastic volumetric flasks placed inside of polyethylene bags. Historically, a SAVY 4000 containing an SAI solution is packaged for 3 weeks, however, these particular containers were not reopened until 14 months later. When opened, brown-red corrosion product was found all over the inside of the container as shown in Figure 1.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Scale-Bridging Optimization Framework for Desalination Integrated Produced Water Networks

In this work, we develop a Pyomo-based non-linear optimization strategy that includes rigorous MVR models. The detailed desalination unit is integrated into the multiperiod produced water network problem using the trust region filter (TRF) method. TRF decomposes the integrated problem into a master problem consisting of the network variables and a simplified surrogate model for the detailed desalination unit. The surrogate is updated using zero and first-order corrections from the optimal solution of the detailed models at every iteration. This framework allows us to co-optimize the design of the desalination units and operating policy for the multiperiod network. A common design is ensured across all periods using global capacity constraints. We validate the solution obtained using the TRF method by solving the full integrated problem for small network instances and show our results on real case studies on produced water networks from the Permian and Appalachian basins. In this work, we describe our TRF formulation, give details on our implementation in Pyomo, and analyze the results obtained by solving the optimization problem using IPOPT. We also present a discussion on the computational efficiency and scaling using the TRF approach against a full-scale integration of the rigorous models within the water network.

Naik, Sakshi↗
DOE OSTI2024

Testing the LSST Difference Image Analysis Pipeline Using Synthetic Source Injection Analysis

Abstract We evaluate the performance of the Legacy Survey of Space and Time Science Pipelines Difference Image Analysis (DIA) on simulated images. By adding synthetic sources to galaxies on images, we trace the recovery of injected synthetic sources to evaluate the pipeline on images from the Dark Energy Science Collaboration Data Challenge 2. The pipeline performs well, with efficiency and flux accuracy consistent with the signal-to-noise ratio of the input images. We explore different spatial degrees of freedom for the Alard–Lupton polynomial-Gaussian image subtraction kernel and analyze for trade-offs in efficiency versus artifact rate. Increasing the kernel spatial degrees of freedom reduces the artifact rate without loss of efficiency. The flux measurements with different kernel spatial degrees of freedom are consistent. We also here provide a set of DIA flags that substantially filter out artifacts from the DIA source table. We explore the morphology and possible origins of the observed remaining subtraction artifacts and suggest that given the complexity of these artifact origins, a convolution kernel with a set of flexible bases with spatial variation may be needed to yield further improvements.

Liu, S. (ORCID:0000000244612143)↗
DOE OSTI2017

The role of ions in new particle formation in the CLOUD chamber

The formation of secondary particles in the atmosphere accounts for more than half of global cloud condensation nuclei. Experiments at the CERN CLOUD (Cosmics Leaving OUtdoor Droplets) chamber have underlined the importance of ions for new particle formation, but quantifying their effect in the atmosphere remains challenging. By using a novel instrument setup consisting of two nanoparticle counters, one of them equipped with an ion filter, we were able to further investigate the ion-related mechanisms of new particle formation. In autumn 2015, we carried out experiments at CLOUD on four systems of different chemical compositions involving monoterpenes, sulfuric acid, nitrogen oxides, and ammonia. We measured the influence of ions on the nucleation rates under precisely controlled and atmospherically relevant conditions. Our results indicate that ions enhance the nucleation process when the charge is necessary to stabilize newly formed clusters, i.e., in conditions in which neutral clusters are unstable. For charged clusters that were formed by ion-induced nucleation, we were able to measure, for the first time, their progressive neutralization due to recombination with oppositely charged ions. A large fraction of the clusters carried a charge at 1.5 nm diameter. However, depending on particle growth rates and ion concentrations, charged clusters were largely neutralized by ion–ion recombination before they grew to 2.5 nm. At this size, more than 90 % of particles were neutral. In other words, particles may originate from ion-induced nucleation, although they are neutral upon detection at diameters larger than 2.5 nm. Observations at Hyytiälä, Finland, showed lower ion concentrations and a lower contribution of ion-induced nucleation than measured at CLOUD under similar conditions. Although this can be partly explained by the observation that ion-induced fractions decrease towards lower ion concentrations, further investigations are needed to resolve the origin of the discrepancy.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2011

Soft x-ray array system with variable filters for the DIII-D tokamak

Recent upgrades to the soft x-ray (SXR) array system on the DIII-D tokamak are described. The system consists of two 32-channel arrays at one toroidal location and three toroidally distributed 12-channel arrays. The 32-channel arrays have been completely rebuilt to allow the switching of SXR filters without breaking vacuum. The 12-channel arrays have had upgrades performed to detectors, view slits, and data acquisition. Absolute extreme ultraviolet (AXUV) photodiodes are used as detectors in all arrays, allowing detection of photons ranging in energy from 2 eV to 10 keV. In the fixed-filter arrays, 127 {mu}m Be filters are used. In the variable-filter arrays, filter wheels are used to switch between five different possible pinhole/filter combinations.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Chebyshev-filtered subspace iteration method free of sparse diagonalization for solving the Kohn–Sham equation

First-principles density functional theory (DFT) calculations for the electronic structure problem require a solution of the Kohn–Sham equation, which requires one to solve a nonlinear eigenvalue problem. Solving the eigenvalue problem is usually the most expensive part in DFT calculations. Sparse iterative diagonalization methods that compute explicit eigenvectors can quickly become prohibitive for large scale problems. The Chebyshev-filtered subspace iteration (CheFSI) method avoids most of the explicit computation of eigenvectors and results in a significant speedup over iterative diagonalization methods for the DFT self-consistent field (SCF) calculations. However, the original formulation of the CheFSI method utilizes a sparse iterative diagonalization at the first SCF step to provide initial vectors for subspace filtering at latter SCF steps. This diagonalization is expensive for large scale problems. We develop a new initial filtering step to avoid completely this diagonalization, thus making the CheFSI method free of sparse iterative diagonalizations at all SCF steps. Our new approach saves memory usage and can be two to three times faster than the original CheFSI method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗