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NASA NTRS2011

Collocation and Galerkin Time-Stepping Methods

We study the numerical solutions of ordinary differential equations by one-step methods where the solution at tn is known and that at t(sub n+1) is to be calculated. The approaches employed are collocation, continuous Galerkin (CG) and discontinuous Galerkin (DG). Relations among these three approaches are established. A quadrature formula using s evaluation points is employed for the Galerkin formulations. We show that with such a quadrature, the CG method is identical to the collocation method using quadrature points as collocation points. Furthermore, if the quadrature formula is the right Radau one (including t(sub n+1)), then the DG and CG methods also become identical, and they reduce to the Radau IIA collocation method. In addition, we present a generalization of DG that yields a method identical to CG and collocation with arbitrary collocation points. Thus, the collocation, CG, and generalized DG methods are equivalent, and the latter two methods can be formulated using the differential instead of integral equation. Finally, all schemes discussed can be cast as s-stage implicit Runge-Kutta methods.

Huynh, H. T.↗

NASA NTRS1997

The SEL Adapts to Meet Changing Times

Since 1976, the Software Engineering Laboratory (SEL) has been dedicated to understanding and improving the way in which one NASA organization, the Flight Dynamics Division (FDD) at Goddard Space Flight Center, develops, maintains, and manages complex flight dynamics systems. It has done this by developing and refining a continual process improvement approach that allows an organization such as the FDD to fine-tune its process for its particular domain. Experimental software engineering and measurement play a significant role in this approach. The SEL is a partnership of NASA Goddard, its major software contractor, Computer Sciences Corporation (CSC), and the University of Maryland's (LTM) Department of Computer Science. The FDD primarily builds software systems that provide ground-based flight dynamics support for scientific satellites. They fall into two sets: ground systems and simulators. Ground systems are midsize systems that average around 250 thousand source lines of code (KSLOC). Ground system development projects typically last 1 - 2 years. Recent systems have been rehosted to workstations from IBM mainframes, and also contain significant new subsystems written in C and C++. The simulators are smaller systems averaging around 60 KSLOC that provide the test data for the ground systems. Simulator development lasts up to 1 year. Most of the simulators have been built in Ada on workstations. The SEL is responsible for the management and continual improvement of the software engineering processes used on these FDD projects.

Pajerski, Rose S.↗

NASA NTRS2014

Exploration Systems Development (ESD) Approach to Enterprise Risk Management

The National Aeronautics and Space Administration (NASA) Exploration Systems Development (ESD) Division has implemented an innovative approach to Enterprise Risk Management under a unique governance structure and streamlined integration model. ESD's mission is to design and build the capability to extend human existence to deep space. The Enterprise consists of three Programs: Space Launch System (SLS), Orion, and Ground Systems Development and Operations (GSDO). The SLS is a rocket and launch system that will be capable of powering humans, habitats, and support systems to deep space. Orion will be the first spacecraft in history capable of taking humans to multiple destinations within deep space. GSDO is modernizing Kennedy's spaceport to launch spacecraft built and designed by both NASA and private industry. ESD's approach to Enterprise Risk Management is commensurate with affordability and a streamlined management philosophy. ESD Enterprise Risk Management leverages off of the primary mechanisms for integration within the Enterprise. The Enterprise integration approach emphasizes delegation of authority to manage and execute the majority of cross-program activities and products to the individual Programs, while maintaining the overall responsibility for all cross-program activities at the Division. The intent of the ESD Enterprise Risk Management approach is to improve risk communication, to avoid replication and/or contradictory strategies, and to minimize overhead process burden. This is accomplished by the facilitation and integration of risk information within ESD. The ESD Division risks, Orion risks, SLS risks, and GSDO risks are owned and managed by the applicable Program. When the Programs have shared risks with multiple consequences, they are jointly owned and managed. When a risk is associated with the integrated system that involves more than one Program in condition, consequence, or mitigation plan, it is considered an Exploration Systems Integration (ESI) Risk. An ESI risk may require visibility and risk handling by multiple organizations. The Integrated Risk Working Group (IRWG) is a small team of Risk experts that are responsible for collaborating and communicating best practices. In addition, the forum facilitates proper integration of risks across the Enterprise. The IRWG uses a Continuous Risk Management approach for facilitating the identification, analysis, planning, tracking, and controlling of ESI Risks. The ESD Division, Programs, and Integrated Task Teams identify ESI Risks. The IRWG maintains a set of metrics for understanding Enterprise Risk process and the overall Risk Posture. The team is also actively involved in the modeling of risk for Enterprise Performance Management. With the Enterprise being constrained in Schedule and Budget, and with significant technical complexity, the appropriate use of Risk Management techniques is crucial to the success of the Enterprise. The IRWG achieves this through the modified approach, providing a forum for collaboration on risks that cross boundaries between the separate entities.

Bauder, Stephen P.↗

NASA NTRS2015

Comparison of Human Exploration Architecture and Campaign Approaches

As part of an overall focus on space exploration, National Aeronautics and Space Administration (NASA) continues to evaluate potential approaches for sending humans beyond low Earth orbit (LEO). In addition, various external organizations are studying options for beyond LEO exploration. Recent studies include NASA's Evolvable Mars Campaign and Design Reference Architecture (DRA) 5.0, JPL's Minimal Mars Architecture; the Inspiration Mars mission; the Mars One campaign; and the Global Exploration Roadmap (GER). Each of these potential exploration constructs applies unique methods, architectures, and philosophies for human exploration. It is beneficial to compare potential approaches in order to better understand the range of options available for exploration. Since most of these studies were conducted independently, the approaches, ground rules, and assumptions used to conduct the analysis differ. In addition, the outputs and metrics presented for each construct differ substantially. This paper will describe the results of an effort to compare and contrast the results of these different studies under a common set of metrics. The paper will first present a summary of each of the proposed constructs, including a description of the overall approach and philosophy for exploration. Utilizing a common set of metrics for comparison, the paper will present the results of an evaluation of the potential benefits, critical challenges, and uncertainties associated with each construct. The analysis framework will include a detailed evaluation of key characteristics of each construct. These will include but are not limited to: a description of the technology and capability developments required to enable the construct and the uncertainties associated with these developments; an analysis of significant operational and programmatic risks associated with that construct; and an evaluation of the extent to which exploration is enabled by the construct, including the destinations visited and the exploration capabilities provided at those destinations. Based upon the comparison of constructs, the paper will identify trends and lessons learned across all of the candidate studies.

Goodliff, Kandyce↗

DOE OSTI2021

Development, Implementation, and Verification of Partially-Ionized Collisional Multifluid Plasma Models in Drekar

We consider the development of multifluid models for partially ionized multispecies plasmas. The models are composed of a standard set of five-moment fluid equations for each species plus a description of electromagnetics. The most general model considered utilizes a full set of fluid equations for each charge state of each atomic species, plus a set of fluid equations for electrons. The fluid equations are coupled through source terms describing electromagnetic coupling, ionization, recombination, charge exchange, and elastic scattering collisions in the low-density coronal limit. The form of each of these source terms is described in detail, and references for required rate coefficients are identified for a diverse range of atomic species. Initial efforts have been made to extend these models to incorporate some higher-density collisional effects, including ionization potential depression and three- body recombination. Some reductions of the general multifluid model are considered. First, a reduced multifluid model is derived which averages over all of the charge states (including neutrals) of each atomic species in the general multifluid model. The resulting model maintains full consistency with the general multifluid model from which it is derived by leveraging a quasi-steady-state collisional ionization equilibrium assumption to recover the ionization fractions required to make use of the general collision models. Further reductions are briefly considered to derive certain components of a single-fluid magnetohydrodynamics (MHD) model. In this case, a generalized Ohm's law is obtained, and the standard MHD resistivity is expressed in terms of the collisional models used in the general multifluid model. A number of numerical considerations required to obtain robust implementations of these multifluid models are discussed. First, an algebraic flux correction (AFC) stabilization approach for a continuous Galerkin finite element discretization of the multifluid system is described in which the characteristic speeds used in the stabilization of the fluid systems are synchronized across all species in the model. It is demonstrated that this synchronization is crucial in order to obtain a robust discretization of the multifluid system. Additionally, several different formulations are considered for describing the electromagnetics portion of the multifluid system using nodal continuous Galerkin finite element discretizations. The formulations considered include a parabolic divergence cleaning method and an implicit projection method for the traditional curl formulation of Maxwell's equations, a purely- hyperbolic potential-based formulation of Maxwell's equations, and a mixed hyperbolic-elliptic potential-based formulation of Maxwell's equations. Some advantages and disadvantages of each formulation are explored to compare solution robustness and the ease of use of each formulation. Numerical results are presented to demonstrate the accuracy and robustness of various components of our implementation. Analytic solutions for a spatially homogeneous damped plasma oscillation are derived in order to verify the implementation of the source terms for electromagnetic coupling and elastic collisions between fluid species. Ionization balance as a function of electron temperature is evaluated for several atomic species of interest by comparing to steady-state calculations using various sets of ionization and recombination rate coefficients. Several test problems in one and two spatial dimensions are used to demonstrate the accuracy and robustness of the discretization and stabilization approach for the fluid components of the multifluid system. This includes standard test problems for electrostatic and electromagnetic shock tubes in the two-fluid and ideal shock-MHD limits, a cylindrical diocotron instability, and the GEM challenge magnetic reconnection problem. A one-dimensional simplified prototype of an argon gas puff configuration as deployed on Sandia's Z-machine is used as a demonstration to exercise the full range of capabilities associated with the general multifluid model.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Continuous-variable quantum computation of the O(3) model in 1+1 dimensions

We formulate the $O(3)$ non-linear sigma model in $1+1$ dimensions as a limit of a three-component scalar field theory restricted to the unit sphere in the large squeezing limit. This allows us to describe the model in terms of the continuous variable (CV) approach to quantum computing. Here we construct the ground state and excited states using the coupled cluster ansatz and find excellent agreement with the exact diagonalization results for a small number of lattice sites. We then present the simulation protocol for the time evolution of the model using CV gates, estimate the discretization error, and present numerical results obtained from a photonic quantum simulator. We expect that the methods developed in this work will be useful for exploring interesting dynamics for a wide class of sigma models and gauge theories, as well as for simulating scattering events on quantum hardware in the coming decade.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

Identifying a regional aerosol baseline in the eastern North Atlantic using collocated measurements and a mathematical algorithm to mask high-submicron-number-concentration aerosol events

Abstract. High-time-resolution measurements of in situ aerosol and cloud properties provide the ability to study regional atmospheric processes that occur on timescales of minutes to hours. However, one limitation to this approach is that continuous measurements often include periods when the data collected are not representative of the regional aerosol. Even at remote locations, submicron aerosols are pervasive in the ambient atmosphere with many sources. Therefore, periods dominated by local aerosol should be identified before conducting subsequent analyses to understand aerosol regional processes and aerosol–cloud interactions. Here, we present a novel method to validate the identification of regional baseline aerosol data by applying a mathematical algorithm to the data collected at the U.S. Department of Energy's (DOE) Atmospheric Radiation Measurement (ARM) user facility in the eastern North Atlantic (ENA). The ENA central facility (C1) includes an aerosol observing system (AOS) for the measurement of aerosol physical, optical, and chemical properties at time resolutions from seconds to minutes. A second temporary supplementary facility (S1), located ∼0.75 km from C1, was deployed for ∼1 year during the Aerosol and Cloud Experiments (ACE-ENA) campaign in 2017. First, we investigate the local aerosol at both locations. We associate periods of high submicron number concentration (Ntot) in the fine-mode condensation particle counter (CPC) and size distributions from the Ultra-High Sensitivity Aerosol Spectrometer (UHSAS) as a function of wind direction using a meteorology sensor with local sources. Elevated concentrations of Aitken-mode (< 100 nm diameter) particles were observed in correspondence with the wind directions associated with airport operations. At ENA, the Graciosa Airport and its associated activities were found to be the main sources of high-concentration aerosol events at ENA, causing peaks in 1 min Ntot that exceeded 8000 and 10 000 cm−3 at C1, in summer and winter, respectively, and 5000 cm−3 at S1 in summer. Periods with high Ntot not associated with these wind directions were also observed. As a result, the diverse local sources at ENA yielded a poor relationship between Ntot measurements collected at C1 and S1 (R2=0.03 with a slope =0.05±0.001). As a first approach to mask these events, the time periods when the wind direction was associated with the airport operations (west to northwest and southeast to south at C1 and east to south at S1) were applied. The meteorological masks removed 38.9 % of the data at C1 and 43.4 % at S1, and they did not significantly improve the relationship between the two sites (R2=0.18 with a slope =0.06±0.001). Due to the complexity of high-Ntot events observed at ENA, we develop and validate a mathematical ENA Aerosol Mask (ENA-AM) to identify high-Ntot events using 1 min resolution data from the AOS CPC at C1 and S1. After its parameterization and application, ENA-AM generated a high correlation between Ntot in the summer at C1 and S1 (R2=0.87 with a slope =0.84±0.001). We identified the regional baseline at ENA to be 428±228 cm−3 in the summer and 346±223 cm−3 in the winter. Lastly, we compared masked measurements from the AOS with the ARM Aerial Facility (AAF) during flights over C1 in the summer to understand submicron aerosol vertical mixing over C1. The high correlation (R2=0.71 with a slope of 1.04±0.01) observed between C1 and the AAF Ntot collected within an area of 10 km surrounding ENA and at altitudes < 500 m indicated that the submicron aerosol at ENA was well mixed within the first 500 m of the marine boundary layer during the month of July during ACE-ENA. Our novel method for determining a regional aerosol baseline at ENA can be applied to other time periods and at other locations with validation by a secondary site or additional collocated measurements.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1974

Monte Carlo approach to the spatial deposition of energy by electrons in molecular hydrogen

The Monte Carlo (MC) and continuous slowdown approximation (CSDA) approaches to the spatial deposition of energy by electrons are compared using the same detailed atomic cross section (DACS). It is found that the CSDA method overestimates the amount of energy that is deposited near the end of the path for electrons above a few hundred electron volts. The MC results are in approximate agreement with experimental data in such a way as to be relatively independent of the actual gas used. Our MC results are extended to obtain the three-dimensional deposition of energy by sub-keV electrons in molecular hydrogen.

Heaps, M. G.↗

DOE OSTI2025

Autonomous direct freeform fabrication strategy for multi-axis additive manufacturing

Multi-axis additive manufacturing (M-AM) enables precise material deposition along both planar and curved layers, eliminating the need for support structures through a continuous material deposition approach. In contrast to conventional 2-dimensional planar layers constrained to a fixed building orientation, the deposition on freeform layers demands the specification of guided curves to determine material deposition directions which are no longer to be fixed to a build direction. There are challenges that arise when fabricating components with multiple “build” directions, necessitating the decomposition of geometries and the specification of guided curves for the resulting volumes. Furthermore, multi-axis systems introduce heightened challenges due to an increased degree of freedom in motion. Consequently, the potential risks of collision between the deposited geometry and the motion platform become a notable concern. This research proposes a freeform layering algorithm to address the challenge of seamless transitions between planar and curved layers in the process planning of M-AM. The algorithm computes 3D “printable” layers by leveraging topological information derived from the geometry to be built and integrates collision-free manufacturability considerations into the computational process. These accumulated volumes serve as a “substrate” and support volumes for subsequent deposition, allowing later layers to be built without the need for additional support material. In conclusion, the proposed method successfully devises a freeform layering approach suitable for intricate models that demand substantial support, thus enabling the fabrication of diverse geometries in a manner previously unachievable.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Electrochemical Characterization of Photo-Driven Hole-Scavenging by Cadmium Sulfide Quantum Dot-Nitrogenase Biohybrid Complexes

Light-driven biohybrid systems that couple semiconductor nanocrystals with enzymes offer a promising strategy for solar-to-chemical energy-conserving reduction reactions, yet are often limited by inefficient hole scavenging. Hole scavenging is critical for maintaining charge separation in the light-absorbing electron donor molecule and, thus, for sustaining catalytic turnover, making quantification essential to improving system efficiency. Here, we introduce a photoelectrochemical approach for real-time monitoring of hole scavenging in cadmium sulfide (CdS) quantum dot (QD)-nitrogenase MoFe protein biohybrids that catalyze the reduction of H+ and N2. Using hydroquinone (HQ) as the sacrificial electron donor (SED), oxidation of HQ to benzoquinone (BQ) by photogenerated valence-band holes is coupled to the electrochemical reduction of BQ at an electrode, enabling quantification of the hole-scavenging reaction via chronoamperometry. This approach provides a continuous, real-time readout of charge-transfer dynamics under illumination. Systematic variation of light intensity and donor concentration reveals that hole scavenging scales with photon flux and exhibits a non-linear dependence on SED concentration, with an optimum at intermediate HQ concentrations. These results establish chronoamperometry as a powerful tool for probing photoinduced charge transfer, advancing the quantitative understanding of hole-scavenging in biohybrid systems, and offering a generalizable framework for optimizing solar-driven biocatalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Observation and Modeling of Dynamic Fracture Behaviors of Battery Cell Under Impact Loading Using Enhanced Representative Volume Element Concept

The burgeoning electric automobile industry has increased interest in battery safety. Battery cells experience significant mechanical stress during operation, including the impact of accidents and vibrations from driving. The potential for thermal runaway reactions in battery cells raises safety concerns. Although numerous researchers have defined the dynamic behavior of battery cells and proposed numerical models to describe it, few studies have focused on the high-strain rate mechanical impact phase correlated with the onset of fracture. In this study, we describe the dynamic behavior of pouch battery cells and propose a modeling method to study their mechanical failure under impact situations. Impact tests are conducted at various velocities and heights. To overcome numerical issues commonly encountered under rapid deformation scenarios, a new finite element model is developed based on the representative volume element model. The proposed approach efficiently simulates continuous crack propagation and brittleness behavior during impact by permitting the individual behavior of the cell components. Therefore, engineers can reliably design safer electric vehicle battery cells by measuring the properties of the cell components.

ENERGY STORAGE↗

DOE OSTI2024

Quantum Molecular Charge-Transfer Model for Multistep Auger–Meitner Decay Cascade Dynamics

The fragmentation of molecular cations following inner-shell decay processes in molecules containing heavy elements underpins the X-ray damage effects observed in X-ray scattering measurements of biological and chemical materials, as well as in medical applications involving Auger electron-emitting radionuclides. Traditionally, these processes are modeled using simulations that describe the electronic structure at an atomic level, thereby omitting molecular bonding effects. This work addresses the gap by introducing a novel approach that couples Auger–Meitner decay to nuclear dynamics across multiple decay steps, by developing a decay spawning dynamics algorithm and applying it to potential energy surfaces characterized with ab initio molecular dynamics simulations. We showcase the approach on a model decay cascade following K-shell ionization of IBr and subsequent Kβ fluorescence decay. We examine two competing channels that undergo two decay steps, resulting in ion pairs with a total 3+ charge state. This approach provides a continuous description of the electron transfer dynamics occurring during the multistep decay cascade and molecular fragmentation, revealing the combined inner-shell decay and charge transfer time scale to be approximately 75 fs. In conclusion, our computed kinetic energies of ion fragments show good agreement with experimental data.

Ab initio molecular dynamics↗

DOE OSTI2024

Continuous Polymer Synthesis and Manufacturing of Polyurethane Elastomers Enabled by Automation

Connecting polymer synthesis and processing is an important challenge for streamlining the manufacturing of polymeric materials. In this work, the automated synthesis of acrylate-capped polyurethane oligomers is integrated with vat photopolymerization 3D printing. This strategy enabled the rapid manufacturing of a library of polyurethane-based elastomeric materials with differentiated thermal and mechanical properties. The automated semi-continuous batch synthesis approach proved enabling for resins with otherwise short shelf lives because the intimate connection between synthesis, formulation, and processing. Structure-property studies demonstrated the ability to tune properties through systematic alteration of crosslink density and chemical composition.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Methods for Carbon Mass Closure in Polyolefin Hydrocracking

Heterogeneous catalytic hydrocracking of polyolefins is a promising approach for the processing of postconsumer plastics, but product quantification methods remain inconsistent across the literature. In systems that generate a large fraction of vapor-phase products, typical product capture methods can result in large carbon balance deficits, exceeding 50%, compromising reported yields and selectivities. Here, we identify the major sources of product loss and develop enhanced capture methods to improve the quantification accuracy. Seven supplemental techniques were evaluated, targeting either increased vapor recovery (by increasing the volatility or system volume) or enhanced retention in the liquid phase (by decreasing volatility). Among these, a flow collection approach using a continuous helium sweep and downstream gas sampling bag capture yielded the highest recovery, achieving a 96 ± 9.2% carbon balance closure. We show that the efficacy of these methods is strongly dependent on product distribution. In general, solvent addition was most effective when condensable species dominate the product distribution, while flow collection was preferred when both condensable species and light gases are present in high concentrations. These results highlight the need for method-specific workup strategies and demonstrate that no single protocol is universally optimal. We provide general guidelines for selecting and implementing robust product capture techniques, enabling accurate yield and selectivity determinations in polyolefin hydrocracking systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Autonomous design of new chemical reactions using a variational autoencoder

Artificial intelligence based chemistry models are a promising method of exploring chemical reaction design spaces. However, training datasets based on experimental synthesis are typically reported only for the optimal synthesis reactions. This leads to an inherited bias in the model predictions. Therefore, robust datasets that span the entirety of the solution space are necessary to remove inherited bias and permit complete training of the space. In this study, an artificial intelligence model based on a Variational AutoEncoder (VAE) has been developed and investigated to synthetically generate continuous datasets. The approach involves sampling the latent space to generate new chemical reactions. This developed technique is demonstrated by generating over 7,000,000 new reactions from a training dataset containing only 7,000 reactions. The generated reactions include molecular species that are larger and more diverse than the training set.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Derivation and verification of the direct-sampling method for simulating Monte Carlo flight paths in tetrahedral meshes with linear finite-element cross sections

This paper provides a derivation of a direct-sampling approach for modeling continuously varying cross sections in tetrahedral-mesh-based Monte Carlo codes. Specifically, cross sections are spatially approximated using linear nodal finite elements. A linearization strategy is provided for non-linearly varying cross sections. The method is verified against seven analytical pure-absorber test problems. These test problems also highlight the benefit of using linear finite elements over element-wise-constant cross sections.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

Transport coefficients for magnetic-field evolution in inviscid magnetohydrodynamics

The magnetized resistivity and electrothermal tensors when substituted into the induction equation lead to electrothermal magnetic field generation, resistive magnetic diffusion, and magnetic field advection due to resistivity gradients, temperature gradients and currents. Here, the advection terms driven by temperature gradient and current have cross-field components (perpendicular to both the magnetic field and the driving term) that depend on significantly modified versions of Braginskii’s transport coefficients. The improved fits to Braginskii’s coefficients given by Epperlein and Haines and Ji and Held give physically incorrect results for cross-field advection at small Hall parameters (product of cyclotron frequency and collision time). The errors in Epperlein and Haines’ fits are particularly severe, giving increasing advection velocities below a Hall parameter of one when they should decrease linearly to zero. Epperlein and Haines’ fits can also give erroneous advection terms due to variations in effective atomic number. The only serious error in Braginskii’s fits is an overestimate in advection due to perpendicular resistivity. New fits for the cross-field advection terms are obtained from a direct numerical solution of the Fokker-Planck equation and Ji and Held’s higher order expansion approach that are continuous functions of the effective atomic number.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Quasi-Lindblad pseudomode theory for open quantum systems

Here, we introduce a new framework to study the dynamics of open quantum systems with linearly coupled Gaussian baths. Our approach replaces the continuous bath with an auxiliary discrete set of pseudomodes with dissipative dynamics, but we further relax the complete positivity requirement in the Lindblad master equation and formulate a quasi-Lindblad pseudomode theory. We show that this quasi-Lindblad pseudomode formulation directly leads to a representation of the bath correlation function in terms of a complex weighted sum of complex exponentials, an expansion that is known to be rapidly convergent in practice and thus leads to a compact set of pseudomodes. The pseudomode representation is not unique and can differ by a gauge choice. When the global dynamics can be simulated exactly, the system dynamics is unique and independent of the specific pseudomode representation. However, the gauge choice may affect the stability of the global dynamics, and we provide an analysis of why and when the global dynamics can retain stability despite losing positivity. We showcase the performance of this formulation across various spectral densities in both bosonic and fermionic problems, finding significant improvements over conventional pseudomode formulations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗