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At least 739 records · Page 41

Low Cost (CAPEX and variable): Tool design for cell and module fabrication with thin, free-standing silicon wafers

This project aimed to develop technologies that can potentially enable free-standing thin (<80 μm) wafer in today’s manufacturing lines with high production yield, and thereby reduce capex barriers of silicon photovoltaics cells and modules. One of the major benefits is that thin wafer dramatically reduces the amount of polysilicon required. As a result, it can lead to reduction in the capital expenditures associated with polysilicon refining and wafer fabrication, which together are more than half of the total capital expenditure to manufacture Si PV module. We focused our efforts on developing the tools needed to enable high yield fabrication of wafer, cell, and module with thin silicon wafers. However, as the wafer thickness reduces, the major challenge is that wafer breakage increases significantly. Three technological areas were explored in this project to improve the production yield of the silicon wafer, namely detection of edge cracks via dark-field near-infrared (NIR) scattering; (2) wafer handling using controlled temperature profiles; (3) manufacturable low-stress cell interconnection for multiwire. First, the formation of wafer cracks in submillimeter length is one of the reasons that causes wafer breakages. Crack detection tools are needed to enable us to locate and track the wafer crack during manufacturing, so that we can improve the process to reduce initialization. The state-of-the-art crack detection technique cannot fulfill the need for measuring submillimeter edge cracks detrimental for thin wafers. The prototype developed in this project demonstrates the scanning of microcracks near wafer edges. With a semi-automatic laboratory setup, the submillimeter cracks were reliably detected near the edges in multi-Si wafers. The smallest detectable crack is 200 µm in length in slow scans; and submillimeter cracks are detected in high-throughput scans at the scan speed of >0.5 m/s, which is compatible with the inline detection of a manufacturing line at least 1 sec/wafer. This detection limit is a significant advancement in comparison to the benchmarked industrial tool. Second, wafer handling with the well-controlled temperature profile was thought to be the solution to reduce crack initiation and propagation during the manufacturing. However, without crack detection being widely adopted in production line, we did not find a strong industrial pull toward this technology. We did an initial literature survey and then diverted our efforts to the other tasks. Third, the innovation on low-stress multi-wire interconnection tackles a fundamental problem in the standard interconnection scheme. The standard over-under “zig-zag” interconnection induces a significant amount of stress into the soldering point on the cell whenever PV module is under stress, e.g., thermal cycling, transportation, and installation. Therefore, the interconnection process was re-designed in this project to allow for significant movement between adjacent solar cells, e.g., due to thermal expansion, without building up stresses on the solar cells or solder joints. The new interconnection method with the cross-connect wire also simplifies the tabbing and stringing process by replacing the standard over-under method with an off-cell interconnect from top to bottom. A manual tabbing and stringing tool for this new process was prototyped in the lab to demonstrate the fabrication of this new interconnection design. During the test with brass sheets as our “testing cells”, it was found that the mechanical cycling test only broke the interconnection after more than 50,000 cycles, which is equivalent to more than 130 years of the day-and-night thermal cycles. Lastly, throughout the project, we continuously analyzed the PV market with techno-economic analysis to identify the opportunity for thin Si adoption. Even though the drastic cost reduction has already happened in the past five years, our analysis results indicated that we can still save quite significantly in both manufacturing cost and factory capex, Particularly, in order to grow the PV manufacturing capacity to multi-terawatt level, reducing the thickness of silicon wafer is one of the most effective ways to quickly reduce factory capex, and sustain the high growth rate. The technologies developed in this project are readily available to provide some assistances in tackling the production yield problem.

14 SOLAR ENERGY↗

Advanced geometries and regimes

We review and discuss different schemes of laser ion acceleration as well as advanced target geometries in connection with the development of the laser-driven proton source for hadron therapy of oncological diseases, which is a part of the ELIMED project.

43 PARTICLE ACCELERATORS↗

Use of ARM observations and numerical models to determine radiative and latent heating profiles of mesoscale convective systems for general circulation models

We examined cloud radar data in monsoon climates, using cloud radars at Darwin in the Australian monsoon, on a ship in the Bay of Bengal in the South Asian monsoon, and at Niamey in the West African monsoon. We followed on with a more in-depth study of the continental MCSs over West Africa. We investigated whether the West African anvil clouds connected with squall line MCSs passing over the Niamey ARM site could be simulated in a numerical model by comparing the observed anvil clouds to anvil structures generated by the Weather Research and Forecasting (WRF) mesoscale model at high resolution using six different ice-phase microphysical schemes. We carried out further simulations with a cloud-resolving model forced by sounding network budgets over the Niamey region and over the northern Australian region. We have devoted some of the effort of this project to examining how well satellite data can determine the global breadth of the anvil cloud measurements obtained at the ARM ground sites. We next considered whether satellite data could be objectively analyzed to so that their large global measurement sets can be systematically related to the ARM measurements. Further differences were detailed between the land and ocean MCS anvil clouds by examining the interior structure of the anvils with the satellite-detected the CloudSat Cloud Profiling Radar (CPR). The satellite survey of anvil clouds in the Indo-Pacific region was continued to determine the role of MCSs in producing the cloud pattern associated with the MJO.

54 ENVIRONMENTAL SCIENCES↗

Study the Protection Improvements for a Weak Grid Area With High IBRs

NLR is collaborating with Florida Power & Light (FPL) and GE to investigate power system stability and protection reliability challenges in a weak-grid region with high penetration of inverter-based resources (IBRs). This presentation will primarily focus on the protection aspects of the study. We will share key insights from this real-world project, including best practices for developing high-fidelity fault study models, establishing a controller-hardware-in-the-loop (CHIL) platform for testing physical relays, identifying system-level protection challenges, and designing enhanced protection schemes to address those issues. Through this discussion, the audience will gain practical understanding of protection studies in IBR-dominated systems, the emerging challenges associated with reduced fault current and altered transient behavior, and effective mitigation strategies. In particular, we will highlight the critical importance of IBR compliance with IEEE 2800-2022 to ensure dependable and secure protection relay operation in modern transmission systems.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Pressure Contact Sounding Data for NASA's Atmospheric Variability Experiment (AVE 3)

The basic rawinsonde data are described at each pressure contact from the surface to sounding termination for the 41 stations participating in the AVE III measurement program that began at 0000 GMT on February 6 and ended at 1200 GMT on February 7, 1975. Soundings were taken at 3-hour intervals during a large period of the experiment from most stations within the United States east of about 105 degrees west longitude. Methods of data processing, change in reduction scheme since the AVE II pilot experiment, and data accuracy are briefly discussed. An example of contact data is presented, and microfiche cards of all the contact data are included in the appendix. The AVE III project was conducted to better understand and establish the extent of applications for meteorological satellite sensor data through correlative ground truth experiments and to provide basic experimental data for use in studies of atmospheric scales of-motion interrelationships.

Fuelberg, H. E.↗

Restoration of multichannel microwave radiometric images

A constrained iterative image restoration method is applied to multichannel diffraction-limited imagery. This method is based on the Gerchberg-Papoulis algorithm utilizing incomplete information and partial constraints. The procedure is described using the orthogonal projection operators which project onto two prescribed subspaces iteratively. Its properties and limitations are presented. The effect of noise was investigated and a better understanding of the performance of the algorithm with noisy data has been achieved. The restoration scheme with the selection of appropriate constraints was applied to a practical problem. The 6.6, 10.7, 18, and 21 GHz satellite images obtained by the scanning multichannel microwave radiometer (SMMR), each having different spatial resolution, were restored to a common, high resolution (that of the 37 GHz channels) to demonstrate the effectiveness of the method. Both simulated data and real data were used in this study. The restored multichannel images may be utilized to retrieve rainfall distributions.

Chin, R. T.↗

A hazard control system for robot manipulators

A robot for space applications will be required to complete a variety of tasks in an uncertain, harsh environment. This fact presents unusual and highly difficult challenges to ensuring the safety of astronauts and keeping the equipment they depend on from becoming damaged. The systematic approach being taken to control hazards that could result from introducing robotics technology in the space environment is described. First, system safety management and engineering principles, techniques, and requirements are discussed as they relate to Shuttle payload design and operation in general. The concepts of hazard, hazard category, and hazard control, as defined by the Shuttle payload safety requirements, is explained. Next, it is shown how these general safety management and engineering principles are being implemented on an actual project. An example is presented of a hazard control system for controlling one of the hazards identified for the Development Test Flight (DTF-1) of NASA's Flight Telerobotic Servicer, a teleoperated space robot. How these schemes can be applied to terrestrial robots is discussed as well. The same software monitoring and control approach will insure the safe operation of a slave manipulator under teleoperated or autonomous control in undersea, nuclear, or manufacturing applications where the manipulator is working in the vicinity of humans or critical hardware.

Carter, Ruth Chiang↗

Conflict-Aware Scheduling Algorithm

conflict-aware scheduling algorithm is being developed to help automate the allocation of NASA s Deep Space Network (DSN) antennas and equipment that are used to communicate with interplanetary scientific spacecraft. The current approach for scheduling DSN ground resources seeks to provide an equitable distribution of tracking services among the multiple scientific missions and is very labor intensive. Due to the large (and increasing) number of mission requests for DSN services, combined with technical and geometric constraints, the DSN is highly oversubscribed. To help automate the process, and reduce the DSN and spaceflight project labor effort required for initiating, maintaining, and negotiating schedules, a new scheduling algorithm is being developed. The scheduling algorithm generates a "conflict-aware" schedule, where all requests are scheduled based on a dynamic priority scheme. The conflict-aware scheduling algorithm allocates all requests for DSN tracking services while identifying and maintaining the conflicts to facilitate collaboration and negotiation between spaceflight missions. These contrast with traditional "conflict-free" scheduling algorithms that assign tracks that are not in conflict and mark the remainder as unscheduled. In the case where full schedule automation is desired (based on mission/event priorities, fairness, allocation rules, geometric constraints, and ground system capabilities/ constraints), a conflict-free schedule can easily be created from the conflict-aware schedule by removing lower priority items that are in conflict.

Wang, Yeou-Fang↗

United States Forest Disturbance Trends Observed Using Landsat Time Series

Disturbance events strongly affect the composition, structure, and function of forest ecosystems; however, existing U.S. land management inventories were not designed to monitor disturbance. To begin addressing this gap, the North American Forest Dynamics (NAFD) project has examined a geographic sample of 50 Landsat satellite image time series to assess trends in forest disturbance across the conterminous United States for 1985-2005. The geographic sample design used a probability-based scheme to encompass major forest types and maximize geographic dispersion. For each sample location disturbance was identified in the Landsat series using the Vegetation Change Tracker (VCT) algorithm. The NAFD analysis indicates that, on average, 2.77 Mha/yr of forests were disturbed annually, representing 1.09%/yr of US forestland. These satellite-based national disturbance rates estimates tend to be lower than those derived from land management inventories, reflecting both methodological and definitional differences. In particular the VCT approach used with a biennial time step has limited sensitivity to low-intensity disturbances. Unlike prior satellite studies, our biennial forest disturbance rates vary by nearly a factor of two between high and low years. High western US disturbance rates were associated with active fire years and insect activity, while variability in the east is more strongly related to harvest rates in managed forests. We note that generating a geographic sample based on representing forest type and variability may be problematic since the spatial pattern of disturbance does not necessarily correlate with forest type. We also find that the prevalence of diffuse, non-stand clearing disturbance in US forests makes the application of a biennial geographic sample problematic. Future satellite-based studies of disturbance at regional and national scales should focus on wall-to-wall analyses with annual time step for improved accuracy.

Masek, Jeffrey G.↗

On Formulations of Discontinuous Galerkin and Related Methods for Conservation Laws

A formulation for the discontinuous Galerkin (DG) method that leads to solutions using the differential form of the equation (as opposed to the standard integral form) is presented. The formulation includes (a) a derivative calculation that involves only data within each cell with no data interaction among cells, and (b) for each cell, corrections to this derivative that deal with the jumps in fluxes at the cell boundaries and allow data across cells to interact. The derivative with no interaction is obtained by a projection, but for nodal-type methods, evaluating this derivative by interpolation at the nodal points is more economical. The corrections are derived using the approximate (Dirac) delta functions. The formulation results in a family of schemes: different approximate delta functions give rise to different methods. It is shown that the current formulation is essentially equivalent to the flux reconstruction (FR) formulation. Due to the use of approximate delta functions, an energy stability proof simpler than that of Vincent, Castonguay, and Jameson (2011) for a family of schemes is derived. Accuracy and stability of resulting schemes are discussed via Fourier analyses. Similar to FR, the current formulation provides a unifying framework for high-order methods by recovering the DG, spectral difference (SD), and spectral volume (SV) schemes. It also yields stable, accurate, and economical methods.

Huynh, H. T.↗

Economical and Engineering Aspects of Proactive Demand Participation: Centralized versus Bilateral Control Structure

The electric grid of the U.S. is evolving from a system characterized by large and centralized fossil-fueled power plants and passive customers to a network with high penetration of distributed energy resources and proactive customers. This project facilitated the evolution of the U.S. electric power grid by enabling proactive participation of demands in electricity market at the power distribution system level. This project has three major achievements. First, we designed a centralized distribution system operator managed electricity market and developed a three-phase alternating current optimal power flow algorithm to coordinate the operation of large-scale flexible loads and distributed energy resources. Second, we designed a decentralized bilateral coordinate framework for retail electricity market, where each participating customer is capable of making decisions regarding energy production and consumption based on information received from transactive neighbors. Third, the impacts of centralized and decentralized demand-side participation scheme on power system operations were evaluated with both large-scale simulations and hardware-in-the-loop demonstrations. The major activities and specific accomplishments of the technical tasks are summarized in Section II. The detailed design of centralized/hierarchical and decentralized/bilateral retail electricity markets and the comparison between the two markets are described in Section III. The accomplishments and conclusions of the project are presented in Section IV. The major findings of the project falls into three areas, hierarchical distribution system operator managed electricity market, bilateral electricity market and decentralized market coordination, and comparison of centralized and decentralized market coordination mechanisms. In the area of hierarchical distribution system operator managed electricity market design, an integrated wholesale and retail electricity market was shown to be highly effective in extracting the operational flexibility from distributed energy resources to provide services to the wholesale market. A chordal conversion based convex iteration algorithm is not only computationally efficiency but also achieves global optimal solution in coordinating the operations of a large number of heterogeneous distributed energy resources.In the area of decentralized market coordination approach, we showed that bilateral transactions among proactive customers and decentralized transaction clearing mechanism based on simultaneous second-price sealed-bid auction can encourage truthful bidding strategies from the market participations. In addition, the individual customers can rely on a portfolio optimization approach to maximize their returns while minimizing risks. In the area of comparison of centralized and decentralized market coordination mechanisms, we found that the centralized market design results in higher social welfare and lower wholesale market clearing price for electricity. In general, centralized market design favors distributed energy resources and fixed loads. The decentralized market design mostly benefits flexible loads and conventional generators.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

A Landsat-Based Assessment of Mobile Bay Land Use and Land Cover Change from 1974 to 2008

The Mobile Bay region has experienced noteworthy land use and land cover (LULC) change in the latter half of the 20th century. Accompanying this change has been urban expansion and a reduction of rural land uses. Much of this LULC change has reportedly occurred since the landfall of Hurricane Frederic in 1979. The Mobile Bay region provides great economic and ecologic benefits to the Nation, including important coastal habitat for a broad diversity of fisheries and wildlife. Regional urbanization threatens the estuary s water quality and aquatic-habitat dependent biota, including commercial fisheries and avian wildlife. Coastal conservation and urban land use planners require additional information on historical LULC change to support coastal habitat restoration and resiliency management efforts. This presentation discusses results of a Gulf of Mexico Application Pilot project that was conducted in 2008 to quantify and assess LULC change from 1974 to 2008. This project was led by NASA Stennis Space Center and involved multiple Gulf of Mexico Alliance (GOMA) partners, including the Mobile Bay National Estuary Program (NEP), the U.S. Army Corps of Engineers, the National Oceanic and Atmospheric Administration s (NOAA s) National Coastal Data Development Center (NCDDC), and the NOAA Coastal Services Center. Nine Landsat images were employed to compute LULC products because of their availability and suitability for the application. The project also used Landsat-based national LULC products, including coastal LULC products from NOAA s Coastal Change & Analysis Program (C-CAP), available at 5-year intervals since 1995. Our study was initiated in part because C-CAP LULC products were not available to assess the region s urbanization prior to 1995 and subsequent to post Hurricane Katrina in 2006. This project assessed LULC change across the 34-year time frame and at decadal and middecadal scales. The study area included the majority of Mobile and Baldwin counties that encompass Mobile Bay. In doing so, each date of Landsat data was classified using an end-user defined modified Anderson level 1 classification scheme. LULC classifications were refined using a decision rule approach in conjunction with available C-CAP products. Individual dates of LULC classifications were validated by image interpretation of stratified random locations on raw Landsat color composite imagery in combination with higher resolution remote sensing and in-situ reference data. The results indicate that during the 34-year study period, urban areas increased from 96,688 to 150,227 acres, representing a 55.37% increase, or 1.63% per annum. Most of the identified urban expansion results from conversion of rural forest and agriculture to urban cover types. Final LULC mapping and metadata products were produced for the entire study area as well as watersheds of concern within the study area. Final project products, including LULC trend information, were incorporated into the Mobile Bay NEP State of the Bay report. Products and metadata were transferred to NOAA NCDDC to allow free online accessibility and use by GOMA partners and by the public.

Spruce, Joseph↗

CLUSTERING OF γ-RAY-SELECTED 2LAC FERMI BLAZARS

We present the first measurement of the projected correlation function of 485 γ-ray-selected blazars, divided into 175 BL Lacertae (BL Lacs) and 310 flat-spectrum radio quasars (FSRQs) detected in the 2 year all-sky survey by the Fermi-Large Area Telescope. We find that Fermi BL Lacs and FSRQs reside in massive dark matter halos (DMHs) with log M{sub h} = 13.35{sub −0.14}{sup +0.20} and log M{sub h} = 13.40{sub −0.19}{sup +0.15} h {sup –1} M {sub ☉}, respectively, at low (z ∼ 0.4) and high (z ∼ 1.2) redshift. In terms of clustering properties, these results suggest that BL Lacs and FSRQs are similar objects residing in the same dense environment typical of galaxy groups, despite their different spectral energy distributions, power, and accretion rates. We find no difference in the typical bias and hosting halo mass between Fermi blazars and radio-loud active galactic nuclei (AGNs), supporting the unification scheme simply equating radio-loud objects with misaligned blazar counterparts. This similarity in terms of the typical environment they preferentially live in, suggests that blazars tend to occupy the center of DMHs, as already pointed out for radio-loud AGNs. This implies, in light of several projects looking for the γ-ray emission from DM annihilation in galaxy clusters, a strong contamination from blazars to the expected signal from DM annihilation.

79 ASTRONOMY AND ASTROPHYSICS↗

Galerkin v. least-squares Petrov–Galerkin projection in nonlinear model reduction

Least-squares Petrov–Galerkin (LSPG) model-reduction techniques such as the Gauss–Newton with Approximated Tensors (GNAT) method have shown promise, as they have generated stable, accurate solutions for large-scale turbulent, compressible flow problems where standard Galerkin techniques have failed. Furthermore, there has been limited comparative analysis of the two approaches. This is due in part to difficulties arising from the fact that Galerkin techniques perform optimal projection associated with residual minimization at the time-continuous level, while LSPG techniques do so at the time-discrete level. This work provides a detailed theoretical and computational comparison of the two techniques for two common classes of time integrators: linear multistep schemes and Runge–Kutta schemes. We present a number of new findings, including conditions under which the LSPG ROM has a time-continuous representation, conditions under which the two techniques are equivalent, and time-discrete error bounds for the two approaches. Perhaps most surprisingly, we demonstrate both theoretically and computationally that decreasing the time step does not necessarily decrease the error for the LSPG ROM; instead, the time step should be ‘matched’ to the spectral content of the reduced basis. In numerical experiments carried out on a turbulent compressible-flow problem with over one million unknowns, we show that increasing the time step to an intermediate value decreases both the error and the simulation time of the LSPG reduced-order model by an order of magnitude.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Using ARM Observations to Evaluate Process-Interactions in MCS Simulations Across Scales (Final Progress Report)

This project, funded by DOE Atmospheric System Research (DE-SC0020050), focused on improving the representation of mesoscale convective systems (MCSs) in numerical weather and climate models by leveraging high-resolution observations from the DOE Atmospheric Radiation Measurement (ARM) program. The research aimed to evaluate model sensitivities to grid spacing, microphysics, and planetary boundary layer (PBL) schemes, with a particular emphasis on improving convection parameterization for high-resolution modeling. Findings from this work highlight several key advancements. Model validation against ARM radar wind profiler data from the Southern Great Plains (SGP) and Manaus (MAO) sites revealed systematic biases in simulated convective mass flux profiles, leading to the development of an observationally constrained evaluation framework for diagnosing and improving model performance. Sensitivity analyses demonstrated that the representation of Amazonian MCSs was highly dependent on PBL scheme selection, while mid-latitude MCSs were more strongly influenced by microphysics parameterizations. A series of high-resolution WRF simulations, ranging from 4 km to 125 m grid spacing, provided insight into the behavior of convective drafts across scales. While updraft properties converged at sub-kilometer resolutions, biases in downdraft intensity persisted even at the finest resolution tested, emphasizing the need for further refinements in model physics. Additionally, comparisons of MCS vertical structures between mid-latitude and tropical environments revealed stronger updrafts and larger mass flux in mid-latitude MCSs, providing critical insights for improving climate model representations of storm-scale dynamics. The project’s findings have already contributed to advancing numerical modeling capabilities, particularly in WRF, MPAS, ICON, and DOE’s SCREAM model, by refining how convective processes are represented in high-resolution climate simulations. Results were disseminated through peer-reviewed publications, conference presentations, and ARM/ASR Research Highlights, engaging the broader scientific community. The project also provided valuable training opportunities for two postdoctoral researchers, who played central roles in model development, analysis, and dissemination of results. Their work contributed to several publications and conference presentations, helping prepare them for careers in atmospheric modeling. By improving the simulation of MCSs, this research directly supports the development of next-generation climate models capable of more accurately representing extreme precipitation and convective processes. The insights gained will inform future improvements in convective parameterization and guide the design of high-resolution weather and climate simulations, ultimately enhancing the reliability of climate projections and weather forecasts.

54 ENVIRONMENTAL SCIENCES↗

Hybrid detection of lung nodules on CT scan images

Purpose: The diversity of lung nodules poses difficulty for the current computer-aided diagnostic (CAD) schemes for lung nodule detection on computed tomography (CT) scan images, especially in large-scale CT screening studies. We proposed a novel CAD scheme based on a hybrid method to address the challenges of detection in diverse lung nodules. Methods: The hybrid method proposed in this paper integrates several existing and widely used algorithms in the field of nodule detection, including morphological operation, dot-enhancement based on Hessian matrix, fuzzy connectedness segmentation, local density maximum algorithm, geodesic distance map, and regression tree classification. All of the adopted algorithms were organized into tree structures with multi-nodes. Each node in the tree structure aimed to deal with one type of lung nodule. Results: The method has been evaluated on 294 CT scans from the Lung Image Database Consortium (LIDC) dataset. The CT scans were randomly divided into two independent subsets: a training set (196 scans) and a test set (98 scans). In total, the 294 CT scans contained 631 lung nodules, which were annotated by at least two radiologists participating in the LIDC project. The sensitivity and false positive per scan for the training set were 87% and 2.61%. The sensitivity and false positive per scan for the testing set were 85.2% and 3.13%. Conclusions: The proposed hybrid method yielded high performance on the evaluation dataset and exhibits advantages over existing CAD schemes. We believe that the present method would be useful for a wide variety of CT imaging protocols used in both routine diagnosis and screening studies.

60 APPLIED LIFE SCIENCES↗

Infrared spectra of jennite and tobermorite from first-principles

The infrared absorption spectra of jennite, tobermorite 14 Å, anomalous tobermorite 11 Å, and normal tobermorite 11 Å are simulated within a density-functional-theory scheme. The atomic coordinates and the cell parameters are optimized resulting in structures which agree with previous studies. The vibrational frequencies and modes are obtained for each mineral. The vibrational density of states is analyzed through extensive projections on silicon tetrahedra, oxygen atoms, OH groups, and water molecules. The coupling with the electric field is achieved through the use of density functional perturbation theory, which yields Born effective charges and dielectric constants. The simulated absorption spectra reproduce well the experimental spectra, thereby allowing for a detailed interpretation of the spectral features in terms of the underlying vibrational modes. In the far-infrared part of the absorption spectra, the interplay between Ca and Si related vibrations leads to differences which are sensitive to the calcium/silicon ratio of the mineral.

36 MATERIALS SCIENCE↗

Communication: Configuration interaction combined with spin-projection for strongly correlated molecular electronic structures

We present single and double particle-hole excitations in the recently revived spin-projected Hartree-Fock. Our motivation is to treat static correlation with spin-projection and recover the residual correlation, mostly dynamic in nature, with simple configuration interaction (CI). To this end, we introduce the Wick theorem for nonorthogonal determinants, which enables an efficient implementation in conjunction with the direct CI scheme. The proposed approach, termed spin-extended CI with singles and doubles, achieves a balanced treatment between dynamic and static correlations. To approximately account for the quadruple excitations, we also modify the well-known Davidson correction. We report that our approaches yield surprisingly accurate potential curves for HF, H{sub 2}O, N{sub 2}, and a hydrogen lattice, compared to traditional single reference wave function methods at the same computational scaling as regular CI.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗