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At least 235 records · Page 13

All sources NASA NTRS DOE OSTI

NASA NTRS2009

NEXT Long-Duration Test After 11,570 h and 237 kg of Xenon Processed

The NASA s Evolutionary Xenon Thruster (NEXT) program is developing the next-generation ion propulsion system with significant enhancements beyond the state-of-the-art in ion propulsion to provide future NASA science missions with enhanced mission capabilities at a low total development cost. As part of a comprehensive thruster service life assessment utilizing both testing and analyses, a Long-Duration Test (LDT) was initiated to validate and qualify the NEXT propellant throughput capability to a qualification-level of 450 kg, 1.5 times the mission-derived throughput requirement of 300 kg. This wear test is being conducted with a modified, flight-representative NEXT engineering model ion thruster, designated EM3. As of September 1, 2007, the thruster has accumulated 11,570 h of operation primarily at the thruster full-input-power of 6.9 kW with 3.52 A beam current and 1800 V beam power supply voltage. The thruster has processed 237 kg of xenon surpassing the NSTAR propellant throughput demonstrated during the extended life testing of the Deep Space 1 (DS1) flight spare. The NEXT LDT has demonstrated a total impulse of 9.78 10(exp 6) N(dot)s; the highest total impulse ever demonstrated by an ion thruster. Thruster performance tests are conducted periodically over the entire NEXT throttle table with input power ranging 0.5 to 6.9 kW. Thruster performance parameters including thrust, input power, specific impulse, and thruster efficiency have been nominal with little variation to date. Lifetime-limiting component erosion rates have been consistent with the NEXT service life assessment, which predicts the earliest failure sometime after 750 kg of xenon propellant throughput; well beyond the mission-derived lifetime requirement. The NEXT wear test data confirm that the erosion of the discharge keeper orifice, enlarging of nominal-current-density accelerator grid aperture cusps at full-power, and the decrease in cold grid-gap observed during NSTAR wear testing have been mitigated in the NEXT design. NEXT grid-gap data indicate a hot grid-gap at full-power that is 60 percent of the nominal cold grid-gap. This paper presents the status of the NEXT LDT to date with emphasis on comparison to the NSTAR extended life test results.

Soulas, George C.↗

NASA NTRS2009

Performance Characteristics of the NEXT Long-Duration Test After 16,550 h and 337 kg of Xenon Processed

The NASA s Evolutionary Xenon Thruster (NEXT) program is developing the next-generation ion propulsion system with significant enhancements beyond the state-of-the-art in ion propulsion to provide future NASA science missions with enhanced mission capabilities at a low total development cost. As part of a comprehensive thruster service life assessment utilizing both testing and analyses, a Long-Duration Test (LDT) was initiated to verify the NEXT propellant throughput capability to a qualification-level of 450 kg, 1.5 times the anticipated throughput requirement of 300 kg from mission analyses conducted utilizing the NEXT propulsion system. The LDT is being conducted with a modified, flight-representative NEXT engineering model ion thruster, designated EM3. As of June 25, 2008, the thruster has accumulated 16,550 h of operation: the first 13,042 h at the thruster full-input-power of 6.9 kW with 3.52 A beam current and 1800 V beam power supply voltage. Operation since 13,042 h, i.e., the most recent 3,508 h, has been at an input power of 4.7 kW with 3.52 A beam current and 1180 V beam power supply voltage. The thruster has processed 337 kg of xenon (Xe) surpassing the NSTAR propellant throughput demonstrated during the extended life testing of the Deep Space 1 flight spare ion thruster. The NEXT LDT has demonstrated a total impulse of 13.3 106 N s; the highest total impulse ever demonstrated by an ion thruster. Thruster performance tests are conducted periodically over the entire NEXT throttle table with input power ranging 0.5 to 6.9 kW. Thruster performance parameters including thrust, input power, specific impulse, and thruster efficiency have been nominal with little variation to date. This paper presents the performance of the NEXT LDT to date with emphasis on performance variations following throttling of the thruster to the new operating condition and comparison of performance to the NSTAR extended life test.

Soulas, George C.↗

NASA NTRS2009

Status of the NEXT Long-Duration Test After 23,300 Hours of Operation

The NASA s Evolutionary Xenon Thruster (NEXT) program is developing the next-generation ion propulsion system with significant enhancements beyond the state-of-the-art in ion propulsion to provide future NASA science missions with enhanced mission capabilities at a low total development cost. As part of a comprehensive thruster service life assessment utilizing both testing and analyses, a Long-Duration Test (LDT) was initiated in June 2005, to verify the NEXT propellant throughput capability to a qualification-level of 450 kg, 1.5 times the anticipated throughput requirement of 300 kg per thruster from mission analyses. The LDT is being conducted with a modified, flight-representative NEXT engineering model ion thruster, designated EM3. As of July 2009, the thruster has accumulated 23,300 h of operation with extensive durations at the following input powers: 6.9, 4.7, 1.1, and 0.5 kW. The thruster has processed 427 kg of xenon surpassing the NSTAR propellant throughput demonstrated during the extended life testing of the Deep Space 1 flight spare ion thruster and approaching the NEXT development qualification throughput goal. The NEXT LDT has demonstrated a total impulse of 16.0 10(exp 6) N/s; the highest total impulse ever demonstrated by an ion thruster. Thruster performance tests are conducted periodically over the entire NEXT throttle table with input power ranging 0.5 to 6.9 kW. Thruster performance parameters including thrust, input power, specific impulse, and thruster efficiency have been nominal with little variation to date. The NSTAR first-failure mode, accelerator aperture erosion leading to electron backstreaming, has been mitigated in the NEXT design. The severe NSTAR discharge cathode assembly erosion has been mitigated by a graphite keeper in the NEXT thruster. Tracking of the NEXT first failure mode, charge-exchange ion impingement on the accelerator grid causing hexagonal groove erosion, is consistent with model predictions and indicates thruster life greater than or equal to 750 kg throughput. This paper presents the status, performance data, and wear characteristics of the NEXT LDT to date.

Herman, Daniel A.↗

DOE OSTI2014

Energy Efficiency and Conservation Block Grant (EECBG): Better Buildings Neighborhood Program Final Report

The Neighbor to Neighbor Energy Challenge (N2N) brought together a consortium of 14 leading clean energy rural, suburban, and low income communities throughout Connecticut. N2N was awarded $4.2 million from the U.S. Department of Energy (DOE) competitive BetterBuildings Neighborhood Program on August 10, 2010 to run a two-year pilot program (plus one year of transition and evaluation) (Award No. EMCBC- 00969-10). N2N tested innovative program models and hypotheses for improving Connecticut’s existing residential energy efficiency programs that are overseen by the ratepayer fund board and administered by CT utilities. N2N’s original goal was to engage 10 percent of households in participating communities to reduce their energy usage by 20 percent through energy upgrades and clean energy measures. N2N planned for customers to complete more comprehensive whole-home energy efficiency and clean energy measures and to achieve broader penetration than existing utility-administered regulated programs. Since this was an ARRA award, we report the following figures on job creation in Table 1. Since N2N is not continuing in its current form, we do not provide figures on job retention. Table 1 N2N Job Creation by Quarter Jobs Created 2010 Q4 6.65 2011 Q1 7.13 2011 Q2 4.98 2011 Q3 9.66 2011 Q4 5.43 2012 Q1 11.11 2012 Q2 6.85 2012 Q3 6.29 2012 Q4 6.77 2013 Q1 5.57 2013 Q2 8.35 2013 Q3 6.52 Total 85.31 The N2N team encountered several gaps in the existing efficiency program performance that hindered meeting N2N’s and DOE’s short-term program goals, as well as the State of Connecticut’s long-term energy, efficiency, and carbon reduction goals. However, despite the slow program start, N2N found evidence of increasing upgrade uptake rates over time, due to delayed customer action of one to two years from N2N introduction to completion of deeper household upgrades. Two main social/behavioral principles have contributed to driving deeper upgrades in CT: 1. Word of mouth, where people share their experience with others, which leads to others to take action; and 2. Self-herding, where people follow past behavior, which leads to deeper and deeper actions within individual households.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

NASA NTRS1985

The use of superoxide mixtures as air-revitalization chemicals in hyperbaric, self-contained, closed-circuit breathing apparatus

In portable breathing apparatus applications at 1 atm, potassium superoxide (KO2) has exhibited low-utilization efficiency of the available oxygen (O2) and diminished carbon dioxide-(CO2) scrubbing capacity caused by the formation of a fused, hydrated-hydroxide/carbonate product coating on the superoxide granules. In earlier work, it was discovered that granules fabricated from an intimate mixture of KO2 and calcium superoxide, Ca(O2)2, did not exhibit formation of a fused product coating and the utilization efficiency with respect to both O2 release and CO2 absorption was superior to KO2 granules when both types of granules were reacted with humidified CO2 under identified conditions. In the work described here, single pellets of KO2, KO2/Ca(O2), mixtures and commercially available KO2 tables and granules were reacted with a flow of humidified CO2 in helium at 1- and 10-atm total pressure and at an initial temperature of 40 C. In the 1-atm flow tests, the reaction rates and utilization efficiency of the KO2/Ca(O2)2 pellets were markedly superior to the KO2 pellets, tablets, and granules when the samples were reacted under identical conditions. However, at 10 atm, the rates of O2 release and CO2 absorption, as well as the utilization efficiencies of all the superoxide samples, were one-third to one-eighth of the values observed at 1 atm. The decrease in reaction performance at 10 atm compared to that at 1 atm has been attributed principally to the lower bulk diffusivity of the CO2 and H2O reactants in helium at the higher pressure and secondarily to the moderation of the reaction temperature caused by the higher heat capacity of the 10-atm helium.

Wood, P. C.↗

DOE OSTI2023

Warming, permafrost thaw and increased nitrogen availability as drivers for plant composition and growth across the Tibetan Plateau

Permafrost-affected ecosystems are subject to warming and thawing, which can increase the availability of subsurface nitrogen (N) with consequences in otherwise N-limited tundra and alpine vegetation. Here, we quantify the extent of warming and permafrost thawing and the corresponding effects on nitrogen availability and plant growth based on a 20-year survey across 14 sites on the Tibetan Plateau. The survey showed that most sites have been subject to warming and thawing and that the upper permafrost zone across all sites was rich in inorganic N, mainly as ammonium. We further explore the efficiency of plants to utilize 15 N-labelled inorganic N over five years following 15 N addition at the permafrost table far below the main root zone. The 15 N experiment showed that deep-rooted plant species were able to utilize the labelled N. A SEM model suggests that changes in vegetation can be explained by both active layer warming and permafrost thawing and the associated changes in inorganic nitrogen availability. Our results highlight a feedback mechanism of climate warming, in which released plant-available N may favour deep-rooted plants. This can explain important changes in plant composition and growth across the sites on the Tibetan Plateau.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Understanding the Adsorption of Rare-Earth Elements in Oligo-Grafted Mesoporous Carbon

Rare-earth elements (REEs) are 17 elements of the periodic table primarily consisting of lanthanides. In modern society, the usage of REEs is ubiquitous in almost all modern gadgets and therefore efficient recovery and separation of REEs are of high importance. Selective adsorption and chelation of REEs in solid sorbents is a unique and sustainable process for their recovery. In this work, single-stranded oligos with 100 units of thymine were grafted onto carboxylated mesoporous carbon to synthesize a sorbent with phosphorus and oxygen functionalities. Additionally, the sorbent was characterized by X-ray photoelectron spectroscopy, Fourier-transform infrared spectroscopy, and scanning electron microscopy-energy-dispersive X-ray spectroscopy. Three different REEs with varying atomic radii and densities, Lu, Dy, and La, were adsorbed onto the carbon from aqueous solutions. It was observed that the adsorbed amounts increased with the increase in the atomic radius or decrease in the atomic density. Calculation of the distribution coefficients for all the equilibrium adsorption amounts suggested that adsorption is more effective in the lower concentration region. The L 3 -edge X-ray absorption near-edge structure confirmed a 3+ oxidation state of REEs in the adsorbed phase. Extended X-ray absorption fine structure (EXAFS) confirmed the binding of REEs with oxygen functionalities in the adsorbed phase. The radial distribution functions calculated from the EXAFS data suggest a longer RE–O distance for La compared to those for Lu and Dy. The coordination numbers and Debye–Waller factors have typical values of about 8–9 atoms and 0.01–0.02 Å 2 , respectively.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Scripts for Running Multiple Lines of Evidence Analysis

The software code titled “Scripts for Running Multiple Lunes of Evidence Analysis” enables high throughput network analysis; efficient analysis of large multi-omic networks in order to rank genes by connectivity. This code creates a set of scripts that take omic networks as input as well as list of known genes and calculates scores for all other genes in genome based on connectivity to those genes and does so accurately and efficiently. In addition, it aids the user in performing a validation check of observed data to random. The code outputs a table of all genes in the genome with LOE scores and scores observed data versus random.

Furches, AnnaK.↗

DOE OSTI2016

Sequence Polishing Library (SPL) v10.0

The Sequence Polishing Library (SPL) is a suite of software tools in order to automate "Design for Synthesis and Assembly" workflows. Specifically: The SPL "Converter" tool converts files among the following sequence data exchange formats: CSV, FASTA, GenBank, and Synthetic Biology Open Language (SBOL); The SPL "Juggler" tool optimizes the codon usages of DNA coding sequences according to an optimization strategy, a user-specific codon usage table and genetic code. In addition, the SPL "Juggler" can translate amino acid sequences into DNA sequences.:The SPL "Polisher" verifies NA sequences against DNA synthesis constraints, such as GC content, repeating k-mers, and restriction sites. In case of violations, the "Polisher" reports the violations in a comprehensive manner. The "Polisher" tool can also modify the violating regions according to an optimization strategy, a user-specific codon usage table and genetic code;The SPL "Partitioner" decomposes large DNA sequences into smaller building blocks with partial overlaps that enable an efficient assembly. The "Partitioner" enables the user to configure the characteristics of the overlaps, which are mostly determined by the utilized assembly protocol, such as length, GC content, or melting temperature.

Oberortner, Ernst↗

DOE OSTI2011

Nitride and Oxynitride Based Phosphors for Solid State Lighting

The objective of the project is to advance the technology of the Lightscape Materials Inc. (Lightscape) proprietary nitride and oxynitride phosphors for solid state lighting (SSL) from the current level of maturity of applied research to advanced engineering development. This objective will be accomplished by optimizing the novel nitride and oxynitride phosphors, whose formulations are listed in Table 1, and establishing cost-effective preparation processes for the phosphors. The target performances of the phosphors are: (1) High luminescence efficiency: Quantum Yield = 90%. (2) Superior thermal stability of luminescence: Thermal Quenching Loss <10% at 150 °C. (3) Superior environmental stability: Luminescence Maintenance >90% after 5,000 hours at 85 °C and 85% relative humidity. (4) Scattering loss <10%. (5) Cost-effective preparation processes. The resulting phosphor materials and their preparation processes are anticipated to be a drop-in component for product development paths undertaken by LED lamp makers in the SSL industry. Upon program completion, Lightscape will target market insertion that enables high efficacy, high color rendering index (CRI), high thermal stability and long lifetime LED-based lighting products for general illumination that realizes substantial energy savings.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2014

District Energy Corporation SW 40th Street Thermal Energy Plant

The overall deliverable from the project is the design, construction and commissioning of a detention facility heating and cooling system that minimizes ownership costs and maximizes efficiency (and therefore minimizes environmental impact). The primary deliverables were the proof of concept for the application of geothermal systems for an institutional facility and the ongoing, quarterly system operating data downloads to the Department of Energy . The primary advantage of geothermal based heat pump systems is the higher efficiency of the system compared to a conventional chiller, boiler, cooling tower based system. The higher efficiency results in a smaller environmental foot print and lower energy costs for the detention facility owner, Lancaster County. The higher efficiency for building cooling is primarily due to a more constant compressor condensing temperature with the geothermal well field acting as a thermal “sink” (in place of the conventional system’s cooling tower). In the heating mode, Ground Couple Heat Pump (GCHP) systems benefits from the advantage of a heat pump Coefficient of Performance (COP) of approximately 3.6, significantly better than a conventional gas boiler. The geothermal well field acting as a thermal “source” allows the heat pumps to operate efficiently in the heating mode regardless of ambient temperatures. The well field is partially located in a wetland with a high water table so, over time, the project will be able to identify the thermal loading characteristics of a well field located in a high water table location. The project demonstrated how a large geothermal well field can be installed in a wetland area in an economical and environmentally sound manner. Finally, the SW 40th Street Thermal Energy Plant project demonstrates the benefits of providing domestic hot water energy, as well as space heating, to help balance well filed thermal loading in a cooling dominated application. During the period of August 2012 thru March 2014, with the detention facility occupied for the final seven months, the well field supply water temperatures to the heat pumps dropped to a minimum of 39°F and reached a maximum temperature of 68 °F while providing 15,819 MMBtu of cooling energy and 27,467 MMBtu of heating energy. During this period the peak recorded system cooling load was 610 tons and the peak heating load was 8.4 MMBtu. The DEC is currently evaluating the most beneficial electric rate for plant operations. Total project cost of $16.9 million was approximately $3.2 million less than the estimate provided in the grant application. The reduction in project costs were primarily due to favorable construction material prices as well as strong competition in the local construction contractor market. The DEC plant reached the substantial completion milestone in December 2011 and began providing thermal service to the detention facility in January 2012 when the building’s HVAC system was ready to accept heating service. The plant reached commercial operating status on August 1, 2012. However, due to construction delays, the detention facility was not occupied until September of 2013. The detention facility construction delays also impacted the installation and commissioning of the project’s dedicated domestic hot water heat pump. Final coordination with the detention facility’s building management system vendor to establish network links for the exchange of date is currently being completed. This will allow the development of control sequences for the optimal operation of the domestic hot water system.

15 GEOTHERMAL ENERGY↗

NASA NTRS1944

The theory of propellers IV : thrust, energy, and efficiency formulas for single and dual rotating propellers with ideal circulation distribution

Simple and exact expressions are given for the efficiency of single and dual rotating propellers with ideal circulation distribution as given by the Goldstein functions for single-rotating propellers and by the new functions for dual-rotating propellers from part I of the present series. The efficiency is shown to depend primarily on a defined load factor and, to a very small extent, on an axial loss factor. Tables and charts are included for practical use of the results.

Theodorsen, Theodore↗

NASA NTRS1999

Advanced Multigrid Solvers for Fluid Dynamics

The main objective of this project has been to support the development of multigrid techniques in computational fluid dynamics that can achieve "textbook multigrid efficiency" (TME), which is several orders of magnitude faster than current industrial CFD solvers. Toward that goal we have assembled a detailed table which lists every foreseen kind of computational difficulty for achieving it, together with the possible ways for resolving the difficulty, their current state of development, and references. We have developed several codes to test and demonstrate, in the framework of simple model problems, several approaches for overcoming the most important of the listed difficulties that had not been resolved before. In particular, TME has been demonstrated for incompressible flows on one hand, and for near-sonic flows on the other hand. General approaches were advanced for the relaxation of stagnation points and boundary conditions under various situations. Also, new algebraic multigrid techniques were formed for treating unstructured grid formulations. More details on all these are given below.

Brandt, Achi↗

NASA NTRS2008

Status of the NEXT Ion Thruster Long-Duration Test After 10,100 hr and 207 kg Demonstrated

The NASA s Evolutionary Xenon Thruster (NEXT) program is developing the next-generation ion propulsion system with significant enhancements beyond the state-of-the-art in ion propulsion to provide future NASA science missions with enhanced mission capabilities at a low total development cost. As part of a comprehensive thruster service life assessment utilizing both testing and analyses, a Long-Duration Test (LDT) was initiated to validate and qualify the NEXT propellant throughput capability to a qualification-level of 450 kg, 1.5 times the mission-derived throughput requirement of 300 kg. This wear test is being conducted with a modified, flight-representative NEXT engineering model ion thruster, designated EM3. As of June 21, 2007, the thruster has accumulated 10,100 hr of operation at the thruster full-input-power of 6.9 kW with 3.52 A beam current and 1800 V beam power supply voltage. The thruster has processed 207 kg of xenon and demonstrated a total impulse of 8.5 106 N-s; the highest total impulse ever demonstrated by an ion thruster in the history of space propulsion. Thruster performance tests are conducted periodically over the entire NEXT throttle table with input power ranging 0.5 to 6.9 kW. Overall ion thruster performance parameters including thrust, input power, specific impulse, and thruster efficiency have been nominal with little variation to date. Lifetime-limiting component erosion rates have been consistent with the NEXT service life assessment, which predicts the earliest failure sometime after 750 kg of xenon propellant throughput; well beyond the mission-derived lifetime requirement. The NEXT wear test data confirm that the erosion of the discharge keeper orifice, enlarging of nominal-current-density accelerator grid aperture cusps, and the decrease in cold grid-gap observed during the NSTAR Extended Life Test have been mitigated. This paper presents the status of the NEXT LDT to date.

Herman, Daniel A.↗

DOE OSTI2014

A computer aided treatment event recognition system in radiation therapy

Purpose: To develop an automated system to safeguard radiation therapy treatments by analyzing electronic treatment records and reporting treatment events. Methods: CATERS (Computer Aided Treatment Event Recognition System) was developed to detect treatment events by retrieving and analyzing electronic treatment records. CATERS is designed to make the treatment monitoring process more efficient by automating the search of the electronic record for possible deviations from physician's intention, such as logical inconsistencies as well as aberrant treatment parameters (e.g., beam energy, dose, table position, prescription change, treatment overrides, etc). Over a 5 month period (July 2012–November 2012), physicists were assisted by the CATERS software in conducting normal weekly chart checks with the aims of (a) determining the relative frequency of particular events in the authors’ clinic and (b) incorporating these checks into the CATERS. During this study period, 491 patients were treated at the University of Iowa Hospitals and Clinics for a total of 7692 fractions. Results: All treatment records from the 5 month analysis period were evaluated using all the checks incorporated into CATERS after the training period. About 553 events were detected as being exceptions, although none of them had significant dosimetric impact on patient treatments. These events included every known event type that was discovered during the trial period. A frequency analysis of the events showed that the top three types of detected events were couch position override (3.2%), extra cone beam imaging (1.85%), and significant couch position deviation (1.31%). The significant couch deviation is defined as the number of treatments where couch vertical exceeded two times standard deviation of all couch verticals, or couch lateral/longitudinal exceeded three times standard deviation of all couch laterals and longitudinals. On average, the application takes about 1 s per patient when executed on either a desktop computer or a mobile device. Conclusions: CATERS offers an effective tool to detect and report treatment events. Automation and rapid processing enables electronic record interrogation daily, alerting the medical physicist of deviations potentially days prior to performing weekly check. The output of CATERS could also be utilized as an important input to failure mode and effects analysis.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

NASA NTRS1981

Design and development of the combustor inlet diffuser for the NASA/GE energy efficient engine

Results of an experimental investigation of the aerodynamic performance of a split duct annular combustor inlet diffuser system are presented. Several diffuser configurations were investigated in 3X-scale water table tests and the preferred design was evaluated in full-scale annular airflow model tests. Pressure recovery and flow losses were determined as a function of prediffuser inlet velocity profile, flow extraction at the prediffuser exit, and distribution of flow in the combustor. Inlet velocity profile and turbulence levels were found to have a pronounced effect on system performance. Flow extraction at the prediffuser exit was found to have little influence on system performance. Generally, the annular split duct diffuser system was found to satisfy the performance objectives for the engine.

Sabla, P. E.↗

NASA NTRS2012

Optimization of KINETICS Chemical Computation Code

NASA JPL has been creating a code in FORTRAN called KINETICS to model the chemistry of planetary atmospheres. Recently there has been an effort to introduce Message Passing Interface (MPI) into the code so as to cut down the run time of the program. There has been some implementation of MPI into KINETICS; however, the code could still be more efficient than it currently is. One way to increase efficiency is to send only certain variables to all the processes when an MPI subroutine is called and to gather only certain variables when the subroutine is finished. Therefore, all the variables that are used in three of the main subroutines needed to be investigated. Because of the sheer amount of code that there is to comb through this task was given as a ten-week project. I have been able to create flowcharts outlining the subroutines, common blocks, and functions used within the three main subroutines. From these flowcharts I created tables outlining the variables used in each block and important information about each. All this information will be used to determine how to run MPI in KINETICS in the most efficient way possible.

planetary atmospheres↗

DOE OSTI2016

Simple formalism for efficient derivatives and multi-determinant expansions in quantum Monte Carlo

We present a simple and general formalism to compute efficiently the derivatives of a multi-determinant Jastrow-Slater wave function, the local energy, the interatomic forces, and similar quantities needed in quantum Monte Carlo. Through a straightforward manipulation of matrices evaluated on the occupied and virtual orbitals, we obtain an efficiency equivalent to algorithmic differentiation in the computation of the interatomic forces and the optimization of the orbital parameters. Furthermore, for a large multi-determinant expansion, the significant computational gain afforded by a recently introduced table method is here extended to the local value of any one-body operator and to its derivatives, in both all-electron and pseudopotential calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗