Results for “Power Matrix” — Page 38

NASA NTRSDate not supplied

Effect of Engine Thrust and Isp Tradeoffs and Alternate Propellants on ΔV Budget and Architecture Mass for 1st Generation Nuclear Thermal Propulsion Flight Test Systems

Following the first Nuclear Thermal Propulsion (NTP) system test, also known as DRACO, the next NTP system to be developed would be the 1st Generation NTP system. An analysis was conducted to determine the performance of different vehicle configurations utilizing hydrogen (H-NTP), ammonia (A-NTP), and methane (M-NTP) as propellants launched onboard commercial launch vehicles. This was enabled by a quasi-steady-state power balance engine model and vehicle component physics that sized the vehicle system using Master Equipment List (MEL) parameters. The analysis considered configuration cases outlined by a matrix of different mission classes and vehicle configurations that covered the design space of the 1st Generation NTP system to explore various propellant options, engine architectures, and mission scopes. Four mission classes were evaluated which included single burn missions performing maneuvers having a ΔV of 1 km/s and 2.5 km/s followed by 2-burn and 4-burn missions that aimed to exhaust the launch vehicles volume or mass limitations. In all cases, the NTP systems with the lowest thrust class had the longest burn time of which A-NTP and M-NTP systems provided the longest and shortest burn times depending on the launch vehicle used while H-NTP systems tended to cluster together in the middle. Longer burn times could be useful as a testing platform to increase the time for data accumulation. Across the multi-burn cases, H-NTP systems were found to be volume limited while A-NTP and M-NTP systems were mass limited. Both single burn missions showed that A-NTP configurations provided the lowest dry mass given that ammonia had the highest density with comparable performance to M-NTP systems and no requirement for cryocoolers. The results showed that beyond the propellant selection type, the launch vehicle selection, which included Starship, New Glenn, Vulcan, Falcon 9 (recoverable), and Falcon Heavy (recoverable), was a primary driving factor in the test vehicle’s capabilities. Trends were determined based on a set of dimensionless parameters that included the mass ratio of inert mass to initial wetted mass, ratio of specific impulse to burn time, and a dimensionless engine parameter (ratio of impulse to engine momentum). These relationships found the “knees-in-the-curves” that could be a significant point of reference for the designer as they indicate a change in the trend which is located at a specific impulse to burn time ratio of 1, a mass ratio of 0.6, and an engine performance parameter of 4. This study did not attempt to make a recommendation rather provide the tools for the reader to select their own configuration based on their needs.

Propellant↗

NASA NTRSDate not supplied

Effect of Engine Thrust and Isp Tradeoffs and Alternate Propellants on ΔV Budget and Architecture Mass for 1st Generation Nuclear Thermal Propulsion Flight Test Systems

Following the first Nuclear Thermal Propulsion (NTP) system test, also known as DRACO, the next NTP system to be developed would be the 1st Generation NTP system. An analysis was conducted to determine the performance of different vehicle configurations utilizing hydrogen (H-NTP), ammonia (A-NTP), and methane (M-NTP) as propellants launched onboard commercial launch vehicles. This was enabled by a quasi-steady-state power balance engine model and vehicle component physics that sized the vehicle system using Master Equipment List (MEL) parameters. The analysis considered configuration cases outlined by a matrix of different mission classes and vehicle configurations that covered the design space of the 1st Generation NTP system to explore various propellant options, engine architectures, and mission scopes. Four mission classes were evaluated which included single burn missions performing maneuvers having a ΔV of 1 km/s and 2.5 km/s followed by 2-burn and 4-burn missions that aimed to exhaust the launch vehicles volume or mass limitations. In all cases, the NTP systems with the lowest thrust class had the longest burn time of which A-NTP and M-NTP systems provided the longest and shortest burn times depending on the launch vehicle used while H-NTP systems tended to cluster together in the middle. Longer burn times could be useful as a testing platform to increase the time for data accumulation. Across the multi-burn cases, H-NTP systems were found to be volume limited while A-NTP and M-NTP systems were mass limited. Both single burn missions showed that A-NTP configurations provided the lowest dry mass given that ammonia had the highest density with comparable performance to M-NTP systems and no requirement for cryocoolers. The results showed that beyond the propellant selection type, the launch vehicle selection, which included Starship, New Glenn, Vulcan, Falcon 9 (recoverable), and Falcon Heavy (recoverable), was a primary driving factor in the test vehicle’s capabilities. Trends were determined based on a set of dimensionless parameters that included the mass ratio of inert mass to initial wetted mass, ratio of specific impulse to burn time, and a dimensionless engine parameter (ratio of impulse to engine momentum). These relationships found the “knees-in-the-curves” that could be a significant point of reference for the designer as they indicate a change in the trend which is located at a specific impulse to burn time ratio of 1, a mass ratio of 0.6, and an engine performance parameter of 4. This study did not attempt to make a recommendation rather provide the tools for the reader to select their own configuration based on their needs.

Propellant↗

NASA NTRSDate not supplied

Effect of Engine Thrust and Isp Tradeoffs and Alternate Propellants on ΔV Budget and Architecture Mass for 1st Generation Nuclear Thermal Propulsion Flight Test Systems

Following the first Nuclear Thermal Propulsion (NTP) system test, also known as DRACO, the next NTP system to be developed would be the 1st Generation NTP system. An analysis was conducted to determine the performance of different vehicle configurations utilizing hydrogen (H-NTP), ammonia (A-NTP), and methane (M-NTP) as propellants launched onboard commercial launch vehicles. This was enabled by a quasi-steady-state power balance engine model and vehicle component physics that sized the vehicle system using Master Equipment List (MEL) parameters. The analysis considered configuration cases outlined by a matrix of different mission classes and vehicle configurations that covered the design space of the 1st Generation NTP system to explore various propellant options, engine architectures, and mission scopes. Four mission classes were evaluated which included single burn missions performing maneuvers having a ΔV of 1 km/s and 2.5 km/s followed by 2-burn and 4-burn missions that aimed to exhaust the launch vehicles volume or mass limitations. In all cases, the NTP systems with the lowest thrust class had the longest burn time of which A-NTP and M-NTP systems provided the longest and shortest burn times depending on the launch vehicle used while H-NTP systems tended to cluster together in the middle. Longer burn times could be useful as a testing platform to increase the time for data accumulation. Across the multi-burn cases, H-NTP systems were found to be volume limited while A-NTP and M-NTP systems were mass limited. Both single burn missions showed that A-NTP configurations provided the lowest dry mass given that ammonia had the highest density with comparable performance to M-NTP systems and no requirement for cryocoolers. The results showed that beyond the propellant selection type, the launch vehicle selection, which included Starship, New Glenn, Vulcan, Falcon 9 (recoverable), and Falcon Heavy (recoverable), was a primary driving factor in the test vehicle’s capabilities. Trends were determined based on a set of dimensionless parameters that included the mass ratio of inert mass to initial wetted mass, ratio of specific impulse to burn time, and a dimensionless engine parameter (ratio of impulse to engine momentum). These relationships found the “knees-in-the-curves” that could be a significant point of reference for the designer as they indicate a change in the trend which is located at a specific impulse to burn time ratio of 1, a mass ratio of 0.6, and an engine performance parameter of 4. This study did not attempt to make a recommendation rather provide the tools for the reader to select their own configuration based on their needs.

Propellant↗

DOE OSTI2020

A matrix-free hyperviscosity formulation for high-order ALE hydrodynamics

The numerical approximation of compressible hydrodynamics is at the core of high-energy density (HED) multiphysics simulations as shocks are the driving force in experiments like inertial confinement fusion (ICF). In this work, we describe our extension of the hyperviscosity technique, originally developed for shock treatment in finite difference simulations, for use in arbitrarily high-order finite element methods for Lagrangian hydrodynamics. Hyperviscosity enables shock capturing while preserving the high-order properties of the underlying discretization away from the shock region. Specifically, we compute a high-order term based on a product of the mesh length scale to a high power scaled by a hyper-Laplacian operator applied to a scalar field. We then form the total artificial viscosity by taking a non-linear blend of this term and a traditional artificial viscosity term. We also present a matrix-free formulation for computing the finite element based hyper-Laplacian operator. Such matrix-free methods have superior performance characteristics compared to traditional full matrix assembly approaches and offer advantages for GPU based HPC hardware. We demonstrate the numerical convergence of our method and its application to complex, multi-material ALE simulations on high-order (curved) meshes.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Analysis of laser-induced modification of collagen structure using nonlinear optical microscopy

Nonlinear optical microscopy is used to monitor changes in the collagen structure of patellar ligament after IR laser heating up to a temperature of 60 °C. Pre-denaturation modification of the tissue matrix exhibits specific properties and consists in splitting of initially parallel fibre bundles into array of divergent fibres. Image processing employing Fast Fourier transform analysis is used for characterising images of the fibre structure and determining the collagen orientation index. An increase in manifestation of laser-induced disordering with an increase in IR laser radiation power from 0.3 to 2 W is accompanied by a decrease in the collagen orientation index. The specific disorganisation of the collagen tissue structure during laser heating is supposed to be due to fast speed and local action of the laser heating, which leads to mechanical distortions of the structural elements of tissue matrix. (paper)

36 MATERIALS SCIENCE↗

NASA NTRS2017

Crack Opening Displacement Behavior in Ceramic Matrix Composites

Ceramic Matrix Composites (CMC) modeling and life prediction strongly depend on oxidation, and therefore require a thorough understanding of when matrix cracks occur, the extent of cracking for given conditions (time-temperature-environment-stress), and the interactions of matrix cracks with fibers and interfaces. In this work, the evolution of matrix cracks in a melt-infiltrated Silicon Carbide/Silicon Carbide (SiC/SiC) CMC under uniaxial tension was examined using scanning electron microscopy (SEM) combined with digital image correlation (DIC) and manual crack opening displacement (COD) measurements. Strain relaxation due to matrix cracking, the relationship between COD's and applied stress, and damage evolution at stresses below the proportional limit were assessed. Direct experimental observation of strain relaxation adjacent to regions of matrix cracking is presented and discussed. Additionally, crack openings were found to increase linearly with increasing applied stress, and no crack was found to pass fully through the gage cross-section. This observation is discussed in the context of the assumption of through-cracks for all loading conditions and fiber architectures in oxidation modeling. Finally, the combination of SEM with DIC is demonstrated throughout to be a powerful means for damage identification and quantification in CMC's at stresses well below the proportional limit.

acoustic emission↗

DOE OSTI2019

Pair Density Wave in the Doped t - J Model with Ring Exchange on a Triangular Lattice

In our previous study, we found a quantum spin liquid phase with a spinon Fermi surface in the two dimensional spin-1/2 Heisenberg model with four-spin ring exchange on a triangular lattice. In this work we dope the spinon Fermi surface phase by studying the $t - J$ model with four-spin ring exchange. We perform density matrix renormalization group calculations on four-leg cylinders of a triangular lattice and find that the dominant pair correlation function is that of a pair density wave; i.e., it is oscillatory while decaying with distance with a power law. The doping dependence of the period is studied. This is the first example where a pair density wave is the dominant pairing in a generic strongly interacting system where the pair density wave cannot be explained as a composite order and no special symmetry is required.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2018

The Transport of Asian Dust and Combustion Aerosols and Associated Ozone to North America as Observed From a Mountaintop Monitoring Site in the California Coast Range

Aerosol and tropospheric ozone transport to North America has important implications for regional air quality and climate. We present data from Chews Ridge, a remote mountaintop site in California, in February–September 2012, which identifies separate Asian dust and Asian combustion aerosol signals and quantifies exogenous ozone. We use positive matrix factorization of size-fractionated aerosol X-ray fluorescence data and 206 Pb/ 207 Pb and 208 Pb/ 207 Pb isotope measurements to isolate aerosol signals of Asian origins and find good agreement between both types source attribution techniques. Power spectra of Asian dust and Asian combustion signals reveal two distinct peaks, one seasonal (~90 days) and one monthly (~25–30 days). Overall, 89% of the Asian dust signal occurs in March–May, compared with June–September, whereas only 51% of the Asian combustion signal occurs in March–May. Nearly half the Pb observed at Chews Ridge was derived from Asia (46%; 8.3% from Asian dust, 23% from Asian combustion, and 15% of the Asian Pb signal was not explained by the positive matrix factorization). A positive correlation between deseasonalized ozone concentrations and the Asian factors suggests that ozone is elevated by 6.3 ± 0.8 ppb due to transpacific transport. Scanning mobility particle size spectra were also measured from May to September and indicate that new particles are often produced and grow throughout the afternoon during onshore flow. We hypothesize that particle nucleation on the windward edge of the continent is an important source of new particles.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRSDate not supplied

Development of Flexible Energy Storage Device for Wearable Electronics using All-organic Composites

As the demands and applications of wearable electronics increase, the need of power supply for wearable electronics becomes the critical issue. Both batteries and capacitors can be used as power supplier. In terms of energy storage device, capacitors have many advantages over the batteries, but have a lower energy storage density. To improve the energy density, composites, in which inorganic particles are embedded in a polymer matrix, have been identified as a promising approach to create the dielectrics with a higher energy storage density. The physics behind the composite approach is that the inorganics have a higher dielectric constant and polymers can stand with a higher electric field so that the composites can exhibit a relative dielectric constant and stand with a relative electric field. Therefore, the composites can exhibit a higher energy storage density. However, the embedment of inorganic particles into polymer severely reduces the flexibility of the polymer. To develop flexible energy storage ultracapacitors as an energy storage device for wearable electronics, an all-organic composite approach, in which a dielectric polymer is mixed with polar organic molecules, is introduced. It is experimentally found that by adding a small amount of polar organic molecules into dielectric polymers, the polymers exhibits a high dielectric constant and can stand with a higher electric field. More importantly, the flexibility of the all-organic composites is better than the polymer matrix. Therefore, the all-organic composites can be a strong and promising candidate for the development of flexible energy storage devices for the wearable electronics. In this study, three different dielectric polymers and three different polar molecules were studied. All the all-organic composite systems exhibit a significant improvement on the energy storage density. These new flexible energy storage devices are being developed to be fabricated with on-demandadditive electronics manufacturing processes, so that they can be fabricated when needed in space on the International Space Station and planned lunar habitat and other future missions. These flexible energy storage devices will provide the storage in concert with other printed power generation devices to allow crew health and structural health monitoring sensor devices and systems to be self-powered, not requiring any external power or batteries.

energy storage↗

DOE OSTI2021

Density-Matrix Model for Photon-Driven Transport in Quantum Cascade Lasers

In this report we develop a time-dependent density-matrix model to study photon-assisted (PA) electron transport in quantum cascade lasers. The Markovian equation of motion for the density matrix in the presence of an optical field is solved for an arbitrary field amplitude. Level-broadening terms emerge from microscopic Hamiltonians and supplant the need for empirical parameters that are often employed in related approaches. We show that, in quantum cascade lasers with diagonal design, photon resonances have a pronounced impact on electron dynamics around and above the lasing threshold, an effect that stems from the large spatial separation between the upper and lower lasing states. With the inclusion of PA tunneling, the calculated current density and output power are in good agreement with experiment.

36 MATERIALS SCIENCE↗

DOE OSTI2017

An Unsteady State Gas Transport Model in Matrix Laboratory (MATLAB) for PWR Gas Management

Reactor Coolant System (RCS) hydrogen gas management can be a challenge at Pressurized Water Reactors (PWRs) during shutdown, startup, and steady state operation. Poor hydrogen control can result in higher general corrosion rates for RCS components and increases in critical path time for shutdown or startup. Also, performance indicator penalties may be accrued by entry into Electric Power Research Institute (EPRI) Action Level conditions or by accrual of Chemistry Effectiveness Index (CEI) penalties established by the Institute of Nuclear Power Operations (INPO). Furthermore, poor hydrogen control may increase industrial safety risk due to the creation of an explosive environment. Part of the hydrogen management difficulty arises from the interaction of several phenomena that require complex simulations to fully understand. While hydrogen gas transport models have been developed, the application of these models is limited by the computational intensity required to accurately model the dynamism inherent in plant shutdown or startup. Subsequently, a gas transport model is developed in a suitable computational program to meet these needs and provide input to an optimized RCS hydrogen management strategy for all operational modes. The gas transport model is used to model RCS hydrogen behavior for an example PWR during an End of Cycle (EOC) Forced Outage (FO) startup, a refueling outage (RFO) shutdown, and during nominal steady state operation. The computational software selected is Matrix Laboratory (MATLAB{sup R})

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2025

ReSpike: A Co-Design Framework for Evaluating SNNs on ReRAM-Based Neuromorphic Processors

With Moore’s law approaching its end, traditional von Neumann architectures are struggling to keep up with the exceeding performance and memory requirements of artificial intelligence and machine learning algorithms. Unconventional computing approaches such as neuromorphic computing that leverage spiking neural networks (SNNs) to perform computation are gaining traction and seek the paradigm shift necessary to sustain the increasing demands of modern applications. Novel memory technologies, such as resistive RAM (ReRAM), employ a crossbar architecture that possesses the inherent capability of efficiently computing vector-matrix multiplication—a dominant operation in SNNs. The prospect of naturally mapping SNNs to the crossbar structures provides a unique opportunity for achieving a high-performance, power-efficient neuromorphic system. In this work, we present ReSpike, which is a new framework, behavioral simulator, and architectural design based on ReRAM crossbar architectures, enabling modeling and co-design to achieve efficient execution of SNNs. We drive this co-design forward by quantifying the impact that ReRAM cell nonidealities have on the corresponding accuracy of an SNN application.

Asifuzzaman, Kazi [ORNL] (ORCID:0000000240044791)↗

DOE OSTI2018

Microstructure and Phase Composition of Ni-Based Alloy Obtained by High-Speed Direct Laser Deposition

Phase composition and structural features of nickel-based alloy EP741 obtained by high-speed direct laser deposition were discussed in the paper. The technology of high-speed direct laser deposition has been successfully applied during the formation of samples with the various operating parameters of the experimental device. The laser power was between 450 and 1200 W, the scanning speed was 1.2 mm/s, the powder feed rate was 45 g/min, and the laser beam diameter was 1.2 mm. The structure and phase composition of the initial material and as-deposited samples were studied using optical and scanning electron microscopy, x-ray analysis and transmission electron microscopy. The investigation has shown that spherical particles of powder (EP741) can be used to form products by additive manufacturing with the presence of additional heat treatment, since almost all the as-deposited samples obtained do not contain cracks, and large volume of pores was observed only in the sample obtained with the power of 450 W. In addition, the phase composition of the as-deposited samples showed a high content of precipitating phase Ni{sub 3}(Al, Ti) in matrix, which is coherent to the solid solution based on nickel. In theory, the presence of Ni{sub 3}(Al, Ti) phase corresponds to the heat-treated nickel-base alloy obtained by standard methods of processing.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Low-temperature sprayed SnO x nanocomposite films with enhanced hole blocking for efficient large area perovskite solar cells

Scalable fabrication of charge transport layers with high uniformity and compactness is essential for the commercialization of perovskite solar cells (PSCs). Cost-effective deposition of high-quality electron transport layers (ETLs) is a particularly important step to achieve low-cost, efficient and large-area PSCs. Here, an open-air (relative humidity of 40–50%) and low-temperature (≤100 °C) ultrasonic spray coating of tin oxide (SnO 2 ) nanocomposite films incorporating nanocrystalline SnO 2 nanoparticles in an amorphous SnO x matrix is demonstrated to fabricate large-area ETLs for planar PSCs. The optimized SnO 2 /SnO x nanocomposite exhibits significantly enhanced hole-blocking and high-power conversion efficiencies of 18% and 16% for planar PSCs with an active area of 0.2 cm 2 and 1 cm 2 , respectively. More importantly, the devices show little current–voltage hysteresis as well as good shelf-life stability by maintaining ~90% of the initial performance without encapsulation after 2500 hours storage under inert conditions. Additionally, high voltages of >6.0 V have been obtained for solar modules of 2.1 cm 2 aperture area comprising six sub-cells in series, suggesting that the low-temperature, open-air and fast spray coating is suitable and transferable to deposit large-area charge transport layers for scalable PSCs or other optoelectronic devices.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2016

Charge carrier dynamics and surface plasmon interaction in gold nanorod-blended organic solar cell

The inclusion of plasmonic nanoparticles into organic solar cell enhances the light harvesting properties that lead to higher power conversion efficiency without altering the device configuration. This work defines the consequences of the nanoparticle overloading amount and energy transfer process between gold nanorod and polymer (active matrix) in organic solar cells. We have studied the hole population decay dynamics coupled with gold nanorods loading amount which provides better understanding about device performance limiting factors. The exciton and plasmon together act as an interacting dipole; however, the energy exchange between these two has been elucidated via plasmon resonance energy transfer (PRET) mechanism. Further, the charge species have been identified specifically with respect to their energy levels appearing in ultrafast time domain. The specific interaction of these charge species with respective surface plasmon resonance mode, i.e., exciton to transverse mode of oscillation and polaron pair to longitudinal mode of oscillations, has been explained. Thus, our analysis reveals that PRET enhances the carrier population density in polymer via non-radiative process beyond the concurrence of a particular plasmon resonance oscillation mode and polymer absorption range. These findings give new insight and reveal specifically the factors that enhance and control the performance of gold nanorods blended organic solar cells. This work would lead in the emergence of future plasmon based efficient organic electronic devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2019

Combining the mapping Hamiltonian linearized semiclassical approach with the generalized quantum master equation to simulate electronically nonadiabatic molecular dynamics

The generalized quantum master equation (GQME) provides a powerful framework for simulating electronically nonadiabatic molecular dynamics. Within this framework, the effect of the nuclear degrees of freedom on the time evolution of the electronic reduced density matrix is fully captured by a memory kernel superoperator. In this paper, we consider two different procedures for calculating the memory kernel of the GQME from projection-free inputs obtained via the combination of the mapping Hamiltonian (MH) approach and the linearized semiclassical (LSC) approximation. Here, the accuracy and feasibility of the two procedures are demonstrated on the spin-boson model. We find that although simulating the electronic dynamics by direct application of the two LSC-based procedures leads to qualitatively different results that become increasingly less accurate with increasing time, restricting their use to calculating the memory kernel leads to an accurate description of the electronic dynamics. Comparison with a previously proposed procedure for calculating the memory kernel via the Ehrenfest method reveals that MH/LSC methods produce memory kernels that are better behaved at long times and lead to more accurate electronic dynamics

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Quantum state reduction: Generalized bipartitions from algebras of observables

Reduced density matrices are a powerful tool in the analysis of entanglement structure, approximate or coarse-grained dynamics, decoherence, and the emergence of classicality. It is straightforward to produce a reduced density matrix with the partial-trace map by tracing out part of the quantum state, but in many natural situations this reduction may not be achievable. We investigate the general problem of identifying how the quantum state is reduced given a restriction on the observables. For example, in an experimental setting, the set of observables that can actually be measured is usually modest (compared to the set of all possible observables) and their resolution is limited. In such situations, the appropriate state-reduction map can be defined via a generalized bipartition, which is associated with the structure of irreducible representations of the algebra generated by the restricted set of observables. One of our main technical results is a general, not inherently numeric, algorithm for finding irreducible representations of matrix algebras. In our work, we demonstrate the viability of this approach with two examples of limited-resolution observables. The definition of quantum state reductions can also be extended beyond algebras of observables. To accomplish this task we introduce a more flexible notion of bipartition, the partial bipartition, which describes coarse grainings preserving information about a limited set (not necessarily algebra) of observables. We describe a variational method to choose the coarse grainings most compatible with a specified Hamiltonian, which exhibit emergent classicality in the reduced state space. We apply this construction to the concrete example of the one-dimensional Ising model. Our results have relevance for quantum information, bulk reconstruction in holography, and quantum gravity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2017

Towards Highly Scalable Ab Initio Molecular Dynamics (AIMD) Simulations on the Intel Knights Landing Manycore Processor

The Ab Initio Molecular Dynamics (AIMD) method allows scientists to treat the dynamics of molecular and condensed phase systems while retaining a first-principles-based description of their interactions. This extremely important method has tremendous computational requirements, because the electronic Schr¨odinger equation, approximated using Kohn-Sham Density Functional Theory (DFT), is solved at every time step. With the advent of manycore architectures, application developers have a significant amount of processing power within each compute node that can only be exploited through massive parallelism. A compute intensive application such as AIMD forms a good candidate to leverage this processing power. In this paper, we focus on adding thread level parallelism to the plane wave DFT methodology implemented in NWChem. Through a careful optimization of tall-skinny matrix products, which are at the heart of the Lagrange multiplier and nonlocal pseudopotential kernels, as well as 3D FFTs, our OpenMP implementation delivers excellent strong scaling on the latest Intel Knights Landing (KNL) processor. We assess the efficiency of our Lagrange multiplier kernels by building a Roofline model of the platform, and verify that our implementation is close to the roofline for various problem sizes. Finally, we present strong scaling results on the complete AIMD simulation for a 64 water molecules test case, that scales up to all 68 cores of the Knights Landing processor.

Environmental Molecular Sciences Laboratory↗