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At least 469 records · Page 26

ALTRIOS - Advanced Locomotive Technology and Rail Infrastructure Optimization System

The Advanced Locomotive Technology and Rail Infrastructure Optimization System (ALTRIOS) is a unique, fully integrated, open-source software tool to evaluate strategies for deploying advanced locomotive technologies and associated infrastructure for cost-effective decarbonization. ALTRIOS simulates energy conversion and storage dynamics, locomotive and train dynamics, meet-pass planning (detailed train timetabling), and freight-demand-driven train scheduling in a Pareto optimization. Because new locomotives represent a significant long-term capital investment and new technologies must be thoroughly demonstrated before deployment, this tool provides guidance on the risk/reward tradeoffs of different technology rollout strategies. An open, integrated simulation tool will be invaluable for identifying future research needs and making decisions on technology development, routes, and train selection. ALTRIOS development is a collaboration between NREL, the University of Illinois Urbana-Champaign (UIUC) RailTEC, Southwest Research Institute (SwRI), and BNSF.

ADVANCED PROPULSION SYSTEMS,MATHEMATICS AND COMPUT↗

Simulation of Probe Position-Dependent Electron Energy-Loss Fine Structure

We present a theoretical framework for calculating probe-position-dependent electron energy-loss near-edge structure for the scanning transmission electron microscope by combining density functional theory with dynamical scattering theory. We show how simpler approaches to calculating near-edge structure fail to include the fundamental physics needed to understand the evolution of near-edge structure as a function of probe position and investigate the dependence of near-edge structure on probe size. It is within this framework that density functional theory should be presented, in order to ensure that variations of near-edge structure are truly due to local electronic structure and how much from the diffraction and focusing of the electron beam.

Oxley, M. P.↗

Sensitivity Analysis of Occupant Preferences on Energy Usage in Residential Buildings: Preprint

Residential buildings, accounting for 37% of the total electricity consumption in the United States, are suitable for demand-side management (DSM) programs to support effective and economical operation of the power system. A home energy management system (HEMS) enables residential buildings to participate in such programs. It is important to account for occupant preferences in HEMS to ensure occupant satisfaction while participating in DSM programs. For example, people who prefer a higher thermal comfort level are likely to consume more energy. In this study, we used foresee™, a HEMS developed by the National Renewable Energy Lab (NREL), to perform a sensitivity analysis of occupant preferences with the following objectives: minimize utility cost, minimize carbon footprint, and maximize thermal comfort. To incorporate the preferences into the HEMS, the SMARTER method was used to derive a set of weighting factors for each objective. We performed week-long building energy simulations using a model of a home in Fort Collins, Colorado, where there is mandatory time-of-use electricity rate structure. The foreseeTM HEMS was used to control the home with six different sets of occupant preferences. The study shows that occupant preferences can have a significant impact and is important to consider when modeling residential buildings. Results show that the HEMS could achieve energy reduction ranging from 3% to 21%, cost savings ranging from 5% to 24%, and carbon emission reduction ranging from 3% to 21%, while maintaining a low thermal discomfort level ranging from 0.78 K-hour to 6.47 K-hour in a one-week period during winter. These outcomes quantify the impact of varying occupant preferences and will be useful for controlling the electrical grid and developing HEMS solutions.

carbon footprint↗

A Computational Framework for Simulations of Dissipative Nonadiabatic Dynamics on Hybrid Oscillator-Qubit Quantum Devices

Here, we introduce a computational framework for simulating nonadiabatic vibronic dynamics on circuit quantum electrodynamics (cQED) platforms. Our approach leverages hybrid oscillator-qubit quantum hardware with midcircuit measurements and resets, enabling the incorporation of environmental effects such as dissipation and dephasing. To demonstrate its capabilities, we simulate energy transfer dynamics in a triad model of photosynthetic chromophores inspired by natural antenna systems. We specifically investigate the role of dissipation during the relaxation dynamics following photoexcitation, where electronic transitions are coupled to the evolution of quantum vibrational modes. Our results indicate that hybrid oscillator-qubit devices, operating with noise levels below the intrinsic dissipation rates of typical molecular antenna systems, can achieve the simulation fidelity required for practical computations on near-term and early fault-tolerant quantum computing platforms.

Hamiltonians↗

Communication: Tunnelling splitting in the phosphine molecule

Splitting due to tunnelling via the potential energy barrier has played a significant role in the study of molecular spectra since the early days of spectroscopy. The observation of the ammonia doublet led to attempts to find a phosphine analogous, but these have so far failed due to its considerably higher barrier. Full dimensional, variational nuclear motion calculations are used to predict splittings as a function of excitation energy. Simulated spectra suggest that such splittings should be observable in the near infrared via overtones of the ν{sub 2} bending mode starting with 4ν{sub 2}.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Tiered Energy Use in Buildings (TEB)

This tool creates a set of building energy simulations and organizes them according to a tier-based model representing circuits that will be on or off depending on a microgrid controller (not included in this software). This Python based code uses the open-source RCBuildingSimulator that is under an amended MIT license. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525. SAND2021-2528 O

Villa, Daniel↗

Residential Indoor Temperature Study

In this study, we are adding to the body of knowledge around answering the question: What are good assumptions for HVAC set points in U.S. homes? We collected and analyzed indoor temperature data from US homes using funding from the U.S. Department of Energy's Building America (BA) program, due to the program's reliance on accurate energy simulation of homes. Simulations are used to set Building America goals, predict the impact of new building techniques and technologies, inform research objectives, evaluate home performance, optimize efficiency packages to meet savings goals, customize savings approaches to specific climate zones, and myriad other uses.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Variability in Measured Space Temperatures in 60 Homes

This report discusses the observed variability in indoor space temperature in a set of 60 homes located in Florida, New York, Oregon, and Washington. Temperature data were collected at 15-minute intervals for an entire year, including living room, master bedroom, and outdoor air temperature (Arena, et. al). The data were examined to establish the average living room temperature for the set of homes for the heating and cooling seasons, the variability of living room temperature depending on climate, and the variability of indoor space temperature within the homes. The accuracy of software-based energy analysis depends on the accuracy of input values. Thermostat set point is one of the most influential inputs for building energy simulation. Several industry standards exist that recommend differing default thermostat settings for heating and cooling seasons. These standards were compared to the values calculated for this analysis. The data examined for this report show that there is a definite difference between the climates and that the data do not agree well with any particular standard.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Variability in Measured Space Temperatures in 60 Homes

This report discusses the observed variability in indoor space temperature in a set of 60 homes located in Florida, New York, Oregon, and Washington. Temperature data were collected at 15-minute intervals for an entire year, including living room, master bedroom, and outdoor air temperature (Arena, et. al). The data were examined to establish the average living room temperature for the set of homes for the heating and cooling seasons, the variability of living room temperature depending on climate, and the variability of indoor space temperature within the homes. The accuracy of software-based energy analysis depends on the accuracy of input values. Thermostat set point is one of the most influential inputs for building energy simulation. Several industry standards exist that recommend differing default thermostat settings for heating and cooling seasons. These standards were compared to the values calculated for this analysis. The data examined for this report show that there is a definite difference between the climates and that the data do not agree well with any particular standard.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Advanced Energy Retrofit Guide (AERG): Practical Ways to Improve Energy Performance; Healthcare Facilities (Book)

The Advanced Energy Retrofit Guide for Healthcare Facilities is part of a series of retrofit guides commissioned by the U.S. Department of Energy. By presenting general project planning guidance as well as detailed descriptions and financial payback metrics for the most important and relevant energy efficiency measures (EEMs), the guides provide a practical roadmap for effectively planning and implementing performance improvements in existing buildings. The Advanced Energy Retrofit Guides (AERGs) are intended to address key segments of the U.S. commercial building stock: retail stores, office buildings, K-12 schools, grocery stores, and healthcare facilities. The guides' general project planning considerations are applicable nationwide; the energy and cost savings estimates for recommended EEMs were developed based on energy simulations and cost estimates for an example hospital tailored to five distinct climate regions. These results can be extrapolated to other U.S. climate zones. Analysis is presented for individual EEMs, and for packages of recommended EEMs for two project types: existing building commissioning projects that apply low-cost and no-cost measures, and whole-building retrofits involving more capital-intensive measures.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Transitioning NWChem to the Next Generation of Manycore Machines

The NorthWest Chemistry (NWChem) modeling software is a popular molecular chemistry simulation software that was designed from the start to work on massively parallel processing supercomputers[6, 28, 49]. It contains an umbrella of modules that today includes Self Consistent Field (SCF), second order Mller-Plesset perturbation theory (MP2), Coupled Cluster, multi-conguration selfconsistent eld (MCSCF), selected conguration interaction (CI), tensor contraction engine (TCE) many body methods, density functional theory (DFT), time-dependent density functional theory (TDDFT), real time time-dependent density functional theory, pseudopotential plane-wave density functional theory (PSPW), band structure (BAND), ab initio molecular dynamics, Car-Parrinello molecular dynamics, classical molecular dynamics (MD), QM/MM, AIMD/MM, GIAO NMR, COSMO, COSMO-SMD, and RISM solvation models, free energy simulations, reaction path optimization, parallel in time, among other capabilities[ 22]. Moreover new capabilities continue to be added with each new release.

Environmental Molecular Sciences Laboratory↗

Assessing the Energy Resilience of Office Buildings: Development and Testing of a Simplified Metric for Real Estate Stakeholders

Increasing concern over higher frequency extreme weather events is driving a push towards a more resilient built environment. In recent years there has been growing interest in understanding how to evaluate, measure, and improve building energy resilience, i.e., the ability of a building to provide energy-related services in the event of a local or regional power outage. In addition to human health and safety, many stakeholders are keenly interested in the ability of a building to allow continuity of operations and minimize business disruption. Office buildings are subject to significant economic losses when building operations are disrupted due to a power outage. We propose “occupant hours lost” (OHL) as a means to measure the business productivity lost as the result of a power outage in office buildings. OHL is determined based on indoor conditions in each space for each hour during a power outage, and then aggregated spatially and temporally to determine the whole building OHL. We used quasi-Monte Carlo parametric energy simulations to demonstrate how the OHL metric varies due to different building characteristics across different climate zones and seasons. The simulation dataset was then used to develop simple regression models for assessing the impact of ten key building characteristics on OHL. The most impactful were window-to-wall ratio and window characteristics. The regression models show promise as a simple means to assess and screen for resilience using basic building characteristics, especially for non-critical facilities where it may not be viable to conduct detailed engineering analysis.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Ab Initio Molecular Dynamics Study of Pd Nucleation on a γ-Al 2 O 3 Surface

We perform ab initio molecular dynamics (AIMD) free energy simulations to investigate the stability and dynamics of dispersed Pd atoms and subnanometer clusters on γ-Al 2 O 3 . We consider nucleation for varying Pd loadings on dry γ-Al 2 O 3 (100), dry γ-Al 2 O 3 (110) and wet γ-Al 2 O 3 (110) and examine temperature, entropy and water coverage effects on the stability and dynamics of Pd clusters. At low Pd loading (1.07 Pd atoms/nm 2 on the (100) and 0.75 Pd/nm 2 on the (110)), association of the Pd atoms is thermodynamically unfavorable on the dry surfaces and almost thermoneutral on the wet (110) owing to water blocking of the AlIII defect sites. In agreement with past studies, the Pd atoms are quite mobile but the diffusion free energy barriers do not increase with the water coverage, as previously suggested, but rather remain similar in magnitude owing to translational entropy at finite temperatures. At these Pd loadings, oxidized Pd(II) atoms on the wet (110) surface are dispersed and immobile. At higher Pd loading (1.12 and 1.5 Pd atoms/nm 2 ) on the (110) surface, Pd 3 and Pd 4 clusters are thermodynamically very stable and form fast. At the 1.12 Pd atoms/nm 2 loading, the formation of the Pd 3 cluster is two orders of magnitude slower when the surface is hydroxylated as the system becomes somewhat trapped before the dinuclear cluster Pd 2 collides with a Pd atom.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Moderator design studies for a new neutron reference source based on the $\mathrm{D}$–$\mathrm{T}$ fusion reaction

The radioactive isotope Californium-252 ( 252 Cf) is relied upon internationally as a neutron calibration source for ionizing radiation dosimetry because of its high specific activity. The source may be placed within a heavy-water (D 2 O) moderating sphere to produce a softened spectrum representative of neutron fields common to commercial nuclear power plant environments, among others. Due to termination of the U.S. Department of Energy loan/lease program in 2012, the expense of obtaining 252 Cf sources has undergone a significant increase, rendering high output sources largely unattainable. On the other hand, the use of neutron generators in research and industry applications has increased dramatically in recent years. Neutron generators based on deuterium-tritium (D-T) fusion reaction provide high neutron fluence rates and, therefore, could possibly be used as a replacement for 252 Cf. To be viable, the 14.6 MeV D-T output spectrum must be significantly moderated to approximate common workplace environments. Here this paper presents the results of an effort to select appropriate moderating materials and design a configuration to reshape the primary neutron field toward a spectrum approaching that from a nuclear power plant workplace. A series of Monte-Carlo (MCNP) simulations of single layer high- and low-Z materials are used to identify initial candidate moderators. Candidates are refined through a similar series of simulations involving combinations of 2 to 5 different materials. The simulated energy distribution using these candidate moderators are rated in comparison to a target spectrum. Other properties, such as fluence preservation and/or enhancement, prompt gamma production and other characteristics are also considered.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

High Tonnage Forest Biomass Production Systems from Southern Pine Energy Plantations

In this study, a high-tonnage harvesting system designed specifically to operate efficiently in the expected stand types of a bioenergy scenario was built, deployed, and evaluated in a production setting. Stands on which the system was evaluated exhibited the heavy stocking levels (> 600 stems per acre) and tree size distributions with significant volume in small stems (down to 2” DBH) that were expected in the modified energy plantation silvicultural approach. The harvest system also was designed to be functional in the traditional plantation stands dominating the commercial forestry landscape in the region. The Tigercat 845D feller buncher, which was a prototype machine designed for the high tonnage harvest system, used a boom-mounted prototype DT1802 shear felling head and incorporated a number of options intended to maximize its small-stem productivity, including: a high-speed shear severing system that was cheaper to operate than a saw; a large-pocket felling head that allowed larger accumulations of small stems to be built before expending the time to drop them for the skidder; efficient, low ground pressure, tracked carrier system to decrease the amount of maneuvering, saving time and minimizing soil disturbance; and various energy-saving devices to lower fuel costs and minimize air quality impacts. Overall, the feller buncher represented a quantum advance in small-stem harvesting technology. Extensive testing showed the machine’s production rate to be relatively insensitive to piece size, much less so than comparable traditional equipment. In plantation stands, the feller buncher was able to produce approximately 100 green tons of biomass per productive machine hour (PMH), and in natural stands, it produced nearly 120 green tons per PMH. The ability of the high tonnage feller buncher to maintain high productivity in stands with smaller diameter stems is something that has not been achieved in previous feller buncher designs. The Tigercat 845D feller buncher is now a production machine for Tigercat and is being sold in their current product line. The high-speed felling system was paired with a Tigercat 630D skidder and high-capacity grapple; one that could match the felling productivity when pulling small stems. The harvesting system minimized hourly costs using a single, high-capacity skidder (with a single operator), rather than two smaller ones, which is the traditional practice. The skidder itself can be considered a mid-range size and had an engine no larger than other machines in its class, but it incorporated a very large capacity 25 ft2 grapple. The large grapple is well suited to grabbing and hauling a large bunch of small-diameter trees, as produced by the high tonnage feller buncher. The grapple worked effectively in larger stems as well, but its ability to carry large numbers of small stems meant the average payload did not drop as stand DBH decreased. Tests with the machine indicated its travel speeds were nearly the same as, or perhaps slightly better than, conventionally equipped skidders, but grapple capacity was 75% larger. Productivity and cost per ton of the new skidder were better than conventional skidders for average skid distances of any length greater than 100 feet. Measured skidder productivity was as high as 143 gt/PMH. Its productivity exceeded that of the high-capacity feller buncher for skid distances out to nearly 700 feet, so system productivity could be expected to remain high for stands of a size typical in the southern U.S. The Tigercat 630D skidder is a production machine for Tigercat and the large grapple can now be ordered by customers using it for small diameter trees. When the feller buncher and skidder are analyzed as a two-machine system, overall productivity is fixed at the level of the least productive machine. Results from a set of side-by-side tests in the same density stand with conventional feller bunchers and skidders showed that the high tonnage system produced 97 gt/PMH versus 68 gt/PMH for a comparable conventional system. Machine rate costs for felling and skidding were $2.31/gt and $3.72/gt for the high tonnage, and conventional systems, respectively. However, the most significant result of the project is that the high tonnage system was shown to be relatively insensitive to tree size. This ability to maintain felling and skidding productivity and cost as tree size decreases is a breakthrough in harvesting systems for southern pine plantations. The concept of transpirational drying of woody biomass was tested at an industrial scale at multiple locations during this project. Felled trees were allowed to dry in two scenarios: 1) in bunches where they were felled, and 2) in roadside piles. Although the wood piled in large piles at roadside did experience drying, the wood left in bunches experienced a greater moisture reduction. Drying times of 72 days in the late summer resulted in mean wood moisture content of 26% for skidder bunches and 39% for the large pile at roadside as compared to moisture contents of 55% to 58% for freshly cut trees. An existing whole-tree chipper, Precision 2675, was modified to allow production of chips smaller than the traditional pulp size chip (i.e. “microchips”). Feed rates and knife placements were retained in the new design, while additional pockets were incorporated in the chipper disk to allow the attachment of either four knives for pulp chips or eight knives for microchips. This design facilitated switching between the energy and pulp chip product options at relatively low expense (about ½ day downtime). Chipping of whole-trees into pulp chips and microchips with the Precision 2675 disk chipper resulted in average productivities of 79.5 gt/PMH and 70.7 gt/PMH, respectively. Production rates of the chipper were lower when producing microchips by about 10% relative to producing pulp chips, but rates were similar to those achievable when making clean pulp chips. Particle size analysis for clean pine microchips revealed 26.6% retention on a 13 mm (slightly less than 3/8-inch) round hole screen and 25.9% retention for whole-tree pine microchips. For comparison, clean pine pulp chips had 52.2% retained. Ash content (% dry basis) was 0.54% for clean pine microchips and 0.62% for whole-tree pine microchips. Ash content for clean pine pulp chips was 0.39%. For transpirationally-dried material there was 38.1% retention for whole-tree microchips on a 13mm screen compared to 70.1% for dried clean pulp chips. Ash content was 0.78% and 0.44% respectively for these two chip types. Clean pine microchips stored at roadside had 25.2% retention on a 13 mm screen and 0.50% ash content. For mixed species (pine and hardwood), whole-tree microchips had 25.1% retention on a 13 mm screen compared to 50.6% for whole-tree pulp chips. Ash content was 2.12% and 2.74% respectively for these two chip types. Clean hardwood microchips stored at roadside had 35.0% retention on a 13 mm screen and an ash content of 1.24%. There are two significant advantages to using transpirational drying: reduced transportation costs, and reduced drying costs (capital and operating costs) for the biorefinery. This project evaluated the potential to reduce transportation costs through transpirational drying, and it included a component that tested higher capacity chip trailers (23% larger volume) to be able to transport dry wood with a lower bulk density. For transpirationally-dried chips at 35% MC, the high-capacity trailers achieved loads with a mean payload of 24 tons with maximum payloads of 29 tons. The typical legal payload on this trailer is 28.5 tons. Therefore, the project demonstrated that it is possible to achieve maximum legal payloads on chip trailers with transpirationally dried wood. Assuming that the truck is loaded to the legal payload limit, the transportation costs of chips can be reduced from $15.91/dry ton (dt) for 56% MC wood to $10.77/dt for transpirationally dried wood at 35% MC (for an example 50-mile haul distance at $0.14 per one-way ton-mile). For longer haul distances, these savings in trucking costs become even more significant. These results have demonstrated how significant savings in transportation costs can be achieved through transpirational drying. Also, these results show that it may be possible to increase the procurement radius for a biorefinery by using transpirational drying. Further cost reductions can be realized by the biorefinery when drying costs are reduced. The goal of this study was development of a timber harvesting system as productive in stands optimized for biomass production as it was in stands grown for roundwood markets. If that goal is achieved, a logger can invest in a single suite of equipment and operate efficiently in any future silvicultural regime that might include energy feedstocks as an output. It was the premise of the study that a future biomass market would shift the age distribution and stem size in stands grown for energy downward, and the key strategy in developing a harvest system for that scenario would be creating one with logging costs relatively insensitive to tree size. Our vision for such a system included a felling machine with a large capacity head to minimize time spent building bunches, plus a skidder capable of moving large volumes of small trees. The study proposed building the system and testing it against existing equipment in stands similar to those envisioned as resulting from biomass-optimized silviculture. As stated previously, the new feller buncher and skidder evaluated on their own merits showed their designs were clearly a step in the right direction - their productivity was indeed high and less sensitive to reductions in stem size. Cost projections based on extensive time and production studies of the high tonnage and benchmark operations showed modest advantages in FOB costs of the new system in both ‘average’ and simulated ‘energy’ stands (7.7% and 9.5%, respectively). But it was clear, when coupled into a traditional logging system, the in-woods productivity advantage of the modified equipment was easily overwhelmed by inefficiencies in chipping or trucking. Some additional savings can be achieved by spreading the cost of the feller buncher over multiple chipping operations (another 7.5%), but generally, in stands with average DBH above 6 inches, the in-woods equipment was not limiting productivity, and costs were driven by chipping and transport. Our results were a positive step in lowering delivered cost of trees grown for energy purposes, but they also argue strongly for a more comprehensive approach in solving this issue. The procurement system in its entirety has to be optimized to take full advantage of the productivity gains achieved with the machines and transpirational drying techniques developed in this project. We have to understand the true costs of all logistical options, particularly those of the choice in chipping strategy and in truck allocation, both of which seemed, in this study, to be the greatest source of variability in cost, and often the most expensive operations as well.

09 BIOMASS FUELS↗

A Reconfigurable Neural Network ASIC for Detector Front-End Data Compression at the HL-LHC

Despite advances in the programmable logic capabilities of modern trigger systems, a significant bottleneck remains in the amount of data to be transported from the detector to off-detector logic where trigger decisions are made. We demonstrate that a neural network (NN) autoencoder model can be implemented in a radiation-tolerant application-specific integrated circuit (ASIC) to perform lossy data compression alleviating the data transmission problem while preserving critical information of the detector energy profile. For our application, we consider the high-granularity calorimeter from the Compact Muon Solenoid (CMS) experiment at the CERN Large Hadron Collider. The advantage of the machine learning approach is in the flexibility and configurability of the algorithm. By changing the NN weights, a unique data compression algorithm can be deployed for each sensor in different detector regions and changing detector or collider conditions. To meet area, performance, and power constraints, we perform quantization-aware training to create an optimized NN hardware implementation. The design is achieved through the use of high-level synthesis tools and the hls4ml framework and was processed through synthesis and physical layout flows based on a low-power (LP)-CMOS 65-nm technology node. The flow anticipates 200 Mrad of ionizing radiation to select gates and reports a total area of 3.6 mm 2 and consumes 95 mW of power. The simulated energy consumption per inference is 2.4 nJ. Furthermore, this is the first radiation-tolerant on-detector ASIC implementation of an NN that has been designed for particle physics applications.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Transitioning NWChem to the Next Generation of Manycore Machines

The NorthWest chemistry (NWChem) modeling software is a popular molecular chemistry simulation software that was designed from the start to work on massively parallel processing supercomputers [1-3]. It contains an umbrella of modules that today includes self-consistent eld (SCF), second order Møller-Plesset perturbation theory (MP2), coupled cluster (CC), multiconguration self-consistent eld (MCSCF), selected conguration interaction (CI), tensor contraction engine (TCE) many body methods, density functional theory (DFT), time-dependent density functional theory (TDDFT), real-time time-dependent density functional theory, pseudopotential plane-wave density functional theory (PSPW), band structure (BAND), ab initio molecular dynamics (AIMD), Car-Parrinello molecular dynamics (MD), classical MD, hybrid quantum mechanics molecular mechanics (QM/MM), hybrid ab initio molecular dynamics molecular mechanics (AIMD/MM), gauge independent atomic orbital nuclear magnetic resonance (GIAO NMR), conductor like screening solvation model (COSMO), conductor-like screening solvation model based on density (COSMO-SMD), and reference interaction site model (RISM) solvation models, free energy simulations, reaction path optimization, parallel in time, among other capabilities [4]. Moreover, new capabilities continue to be added with each new release.

Bylaska, Eric J.↗