Low-order Method Research Articles

Accurate and Efficient Numerical Simulation of Land Models Using SUMMA With SUNDIALS.

Numerical simulation of land models without error control can be highly inaccurate. We present the incorporation of the Suite of Nonlinear and Differential-Algebraic Equation Solvers (SUNDIALS) package to solve the equations that simulate thermodynamics and hydrologic processes in the Structure for Unifying Multiple Modeling Alternatives (SUMMA) land model. The algorithmic features of SUNDIALS, such as error estimation and adaptive order and step-size control, result in a SUMMA-SUNDIALS model that delivers substantially improved accuracy and relative computational efficiency compared to integration with the previous SUMMA model, which uses the low-order backward Euler method with no rigorous error control. The results are demonstrated through simulations over the North American continent with more than 500,000 spatial elements. Compared to the previous SUMMA model, we find that the simulations produced by the SUMMA-SUNDIALS model are orders of magnitude closer to converged solutions for the same computational cost. Being able to efficiently perform more reliable simulations makes the SUMMA-SUNDIALS model a powerful tool for improving our understanding of the terrestrial component of the Earth System.

Electronic structure simulations in the cloud computing environment.

The transformative impact of modern computational paradigms and technologies, such as high-performance computing (HPC), quantum computing, and cloud computing, has opened up profound new opportunities for scientific simulations. Scalable computational chemistry is one beneficiary of this technological progress. The main focus of this paper is on the performance of various quantum chemical formulations, ranging from low-order methods to high-accuracy approaches, implemented in different computational chemistry packages and libraries, such as NWChem, NWChemEx, Scalable Predictive Methods for Excitations and Correlated Phenomena, ExaChem, and Fermi-Löwdin orbital self-interaction correction on Azure Quantum Elements, Microsoft's cloud services platform for scientific discovery. We pay particular attention to the intricate workflows for performing complex chemistry simulations, associated data curation, and mechanisms for accuracy assessment, which is demonstrated with the Arrows automated workflow for high throughput simulations. Finally, we provide a perspective on the role of cloud computing in supporting the mission of leadership computational facilities.

Complex Multi-nonlinearity for piezoelectric energy harvesting systems based on an accurate higher-order perturbation method

A theoretical model of a complex nonlinear coupling energy harvester under hybrid excitations is established with analytical and numerical solutions. Different orders of the method of multiple scales are derived to approximate and analyze the equation of motion for the electromechanical coupling system, thus obtaining higher-order approximate analytical solutions for its operating status and output performance indicators. The significant effects of external excitation, linear and nonlinear damping coefficients, as well as impedance on the transverse displacement, voltage, and power of higher-order and lower-order methods are analyzed. The results show that higher-order solution methodology are more sensitive to parameter excitation. For a large damping, the higher-order analysis has more excellent performance in capturing energy. The higher order method shows more pronounced nonlinear softening phenomenon and it is more suitable for low frequency environments. The higher order methods improves solution accuracy of piezoelectric energy harvesting systems. Consequently, it is easier to derive the nonlinear performance of the harvesting systems, and thus improves the average output power.

Parametrization of Fluid Models for Electrical Breakdown of Nitrogen at Atmospheric Pressure

In the transient phase of an atmospheric pressure discharge, the avalanche turns into a streamer discharge with time. Hydrodynamic fluid models are frequently used to describe the formation and propagation of streamers, where charge particle transport is dominated by the creation of space charge. The required electron transport data and rate coefficients for the fluid model are parameterized using the local mean energy approximation (LMEA) and the local field approximation (LFA). In atmospheric pressure applications, the excited species produced in the electrical discharge determine the subsequent conversion chemistry. We performed the fluid model simulation of streamers in nitrogen gas at atmospheric pressure using three different parametrizations for transport and electron excitation rate data. We present the spatial and temporal development of several macroscopic properties such as electron density and energy, and the electric field during the transient phase. The species production efficiency, which is important to understand the efficacy of any application of non-thermal plasmas, is also obtained for the three different parametrizations. Our results suggest that at atmospheric pressure, all three schemes predicted essentially the same macroscopic properties. Therefore, a lower-order method such as LFA, which does not require the solution of the energy conservation equation, should be adequate to determine streamer macroscopic properties to inform most plasma-assisted applications of nitrogen-containing gases at atmospheric pressure.

An Optimal Family of Eighth-Order Methods for Multiple-Roots and Their Complex Dynamics

We present a new family of optimal eighth-order numerical methods for finding the multiple zeros of nonlinear functions. The methodology used for constructing the iterative scheme is based on the approach called the ‘weight factor approach’. This approach ingeniously combines weight functions to enhance convergence properties and stability. An extensive convergence analysis is conducted to prove that the proposed scheme achieves optimal eighth-order convergence, providing a significant improvement in efficiency over lower-order methods. Furthermore, the applicability of these novel methods to some real-world problems is demonstrated, showcasing their superior performance in terms of speed and accuracy. This is illustrated through a series of three examples involving basins of attraction with reflection symmetry, confirming the dominance of the new methods over existing counterparts. The examples highlight not only the robustness and precision of the proposed methods but also their practical utility in solving the complex nonlinear equations encountered in various scientific and engineering domains. Consequently, these eighth-order methods hold great promise for advancing computational techniques in fields that require the resolution of multiple roots with high precision.

Impact of the numerical conversion to optical depth on the transfer of polarized radiation

Making the conversion from the geometrical spatial scale to the optical depth spatial scale is useful in obtaining numerical solutions for the radiative transfer equation. This is because it allows for the use of exponential integrators, while enforcing numerical stability. Such a conversion involves the integration of the total opacity of the medium along the considered ray path. This is usually approximated by applying a piecewise quadrature in each spatial cell of the discretized medium. However, a rigorous analysis of this numerical step is lacking. This work is aimed at clearly assessing the performance of different optical depth conversion schemes with respect to the solution of the radiative transfer problem for polarized radiation, out of the local thermodynamic equilibrium. We analyzed different optical depth conversion schemes and their combinations with common formal solvers, both in terms of the rate of convergence as a function of the number of spatial points and the accuracy of the emergent Stokes profiles. The analysis was performed in a 1D semi-empirical model of the solar atmosphere, both in the absence and in the presence of a magnetic field. We solved the transfer problem of polarized radiation in different settings: the continuum, the photospheric Sr i AA modeled under the assumption of complete frequency redistribution, and the chromospheric Ca i AA taking the partial frequency redistribution effects into account during the modeling. High-order conversion schemes generally outperform low-order methods when a sufficiently high number of spatial grid points is considered. In the synthesis of the emergent Stokes profiles, the convergence rate, as a function of the number of spatial points, is impacted by both the conversion scheme and formal solver. The use of low-order conversion schemes significantly reduces the accuracy of high-order formal solvers. In practical applications, the use of low-order optical depth conversion schemes introduces large numerical errors in the formal solution. To fully exploit high-order formal solvers and obtain accurate synthetic emergent Stokes profiles, it is necessary to use high-order optical depth conversion schemes.

Joint sparse optimization: lower-order regularization method and application in cell fate conversion

Multiple measurement signals are commonly collected in practical applications, and joint sparse optimization adopts the synchronous effect within multiple measurement signals to improve model analysis and sparse recovery capability. In this paper, we investigate the joint sparse optimization problem via ℓp,q regularization ( 0⩽q⩽1⩽p ) in three aspects: theory, algorithm and application. In the theoretical aspect, we introduce a weak notion of joint restricted Frobenius norm condition associated with the ℓp,q regularization, and apply it to establish an oracle property and a recovery bound for the ℓp,q regularization of joint sparse optimization problem. In the algorithmic aspect, we apply the well-known proximal gradient algorithm to solve the ℓp,q regularization problems, provide analytical formulas for proximal subproblems of certain specific ℓp,q regularizations, and establish the global convergence and linear convergence rate of the proximal gradient algorithm under some mild conditions. More importantly, we propose two types of proximal gradient algorithms with the truncation technique and the continuation technique, respectively, and establish their convergence to the ground true joint sparse solution within a tolerance relevant to the noise level and the recovery bound under the assumption of restricted isometry property. In the aspect of application, we develop a novel method, based on joint sparse optimization with lower-order regularization and proximal gradient algorithm, to infer the master transcription factors for cell fate conversion, which is a powerful tool in developmental biology and regenerative medicine. Numerical results indicate that the novel method facilitates fast identification of master transcription factors, give raise to the possibility of higher successful conversion rate and in the hope of reducing biological experimental cost.

Embedded exponential Runge–Kutta–Nyström methods for highly oscillatory Hamiltonian systems

Exponential/extended Runge–Kutta–Nyström (ERKN) methods have been validated by numerous theoretical and numerical results to be more efficient and suitable than classical Runge–Kutta–Nyström (RKN) methods in dealing with highly oscillatory Hamiltonian systems. Once numerical solutions are required to achieve a prescribed local error tolerance for practical problems, the embedded ERKN pairs with adaptive stepsize are needed. Given the higher efficiency of high-order methods than low-order methods, this paper focuses on high-order embedded ERKN pairs. Using the particular mapping from RKN methods into ERKN methods, we establish an approach to constructing high-order embedded ERKN pairs. By diagonalizing the frequency matrix, an implementation algorithm with less calculation amount than the direct calculation procedure is proposed for high-dimensional problems. In addition, the dispersion and dissipation of the ERKN pairs ERKN4(3) and ERKN8(6) are analyzed. Furthermore, the application of ERKN pairs to an important highly oscillatory problem, i.e., the wave equation prescribed with different boundary conditions is discussed. For the periodic boundary condition, a special implementation algorithm incorporated with FFT techniques is presented, which decreases the calculation amount in one time step from O(N2) to O(Nlog⁡N). Finally, numerical results with the FPU problem, the Klein–Gordon equation in the nonrelativistic limit regime, and a two-dimensional wave equation demonstrate the superiority of ERKN pairs over classical RKN pairs.

Development of a high-order solver for large eddy simulation of turbulent heat transfer at supercritical pressure based on Nek5000

Turbulent heat transfer at supercritical pressure is a complex flow phenomenon due to drastic variations in fluid properties near the pseudocritical point. Numerical simulation is an important method to reveal the underlying physics. Currently, low-order numerical methods together with Reynolds-averaged Navier–Stokes equations are the mainstream in which empirical parameters are required, preventing high-fidelity simulations. Through inventing iterative properties updating and density-weighted explicit filtering, this work develops a high-order spectral element solver based on the open-source code Nek5000. By simulating a classical problem of supercritical CO2 flowing in a heated pipe and comparing it with benchmark data, the capability of the solver in direct numerical simulation is validated. Further results suggest lowering the mesh resolution leads to inaccurate predictions of bulk parameters and turbulent statistics. Therefore, filtering-based large eddy simulation (LES) is explored with different filter weights under a coarse mesh. Results show such a method can significantly improve most of the bulk parameters, including the bulk Nusselt number. The optimal filter weight can be determined from a simple optimization problem minimizing the deviation of overall energy conservation. Being high-order and capable of LES without empirical parameter, the current solver is a powerful tool for high-fidelity simulation of turbulent heat transfer at supercritical pressure.

A mountaineering strategy to excited states: Accurate vertical transition energies and benchmarks for substituted benzenes.

In an effort to expand the existing QUEST database of accurate vertical transition energies [Véril et al.WIREs Comput.Mol.Sci. 2021, 11, e1517], we have modeled more than 100 electronic excited states of different natures (local, charge-transfer, Rydberg, singlet, and triplet) in a dozen of mono- and di-substituted benzenes, including aniline, benzonitrile, chlorobenzene, fluorobenzene, nitrobenzene, among others. To establish theoretical best estimates for these vertical excitation energies, we have employed advanced coupled-cluster methods including iterative triples (CC3 and CCSDT) and, when technically possible, iterative quadruples (CC4). These high-level computational approaches provide a robust foundation for benchmarking a series of popular wave function methods. The evaluated methods all include contributions from double excitations (ADC(2), CC2, CCSD, CIS(D), EOM-MP2, STEOM-CCSD), along with schemes that also incorporate perturbative or iterative triples (ADC(3), CCSDR(3), CCSD(T)(a) , and CCSDT-3). This systematic exploration not only broadens the scope of the QUEST database but also facilitates a rigorous assessment of different theoretical approaches in the framework of a homologous chemical series, offering valuable insights into the accuracy and reliability of these methods in such cases. We found that both ADC(2.5) and CCSDT-3 can provide very consistent estimates, whereas among less expensive methods SCS-CC2 is likely the most effective approach. Importantly, we show that some lower order methods may offer reasonable trends in the homologous series while providing quite large average errors, and vice versa. Consequently, benchmarking the accuracy of a model based solely on absolute transition energies may not be meaningful for applications involving a series of similar compounds.

Low-order finite element method for the static and vibration analysis of an antenna pedestal

In this work, an effective algorithm is developed for the static and vibration analysis of antenna pedestal, which can well balance the modelling efficiency and computational accuracy. At first, the antenna pedestal is discretized into a set of low-order tetrahedral elements that can be automatically generated. Then, the face-based smoothing domains are constructed based on the faces of the low-order tetrahedral mesh. With the help of strain smoothing technique, the system stiffness matrices are calculated in these smoothing domains and finally, the static and vibration responses of the antenna pedestal are obtained based on the related system equations. There is no need to add any penalty parameters or additional degrees of freedom. Numerical results demonstrate that the present algorithm can achieve much better accuracy and higher convergence rate than traditional FEM, which can be regarded as an efficient tool for the structural analysis of antenna pedestal.

New low-order mixed finite element methods for linear elasticity

New low-order mixed finite element methods for linear elasticity

Propeller-Wing Interaction: A Simplified Method for Coupling BEM and CFD

This paper presents a numerical procedure for studying the interaction between the wake generated by a propeller and the wing, considering a tiltrotor model framed within the T-TECH Italian project, which has the scope to develop innovative technologies for a flight demonstrator. A tiltrotor is an aircraft that generates lift and propulsion by way of powered rotors mounted on rotating shafts or nacelles at the ends of a fixed wing; in which, in contrast with conventional aircraft, the dimension of the propeller is comparable with the vehicle one. The procedure proposes to couple a 3D low-order unsteady Boundary Element Method (BEM) approach, to evaluate the performance of the isolated propeller, and a Reynolds-Averaged Navier-Stokes (RANS) solution for the analysis of the flow field interaction between the propeller (simulated as actuator disk) and the wing.

Calibrating sub-grid scale models for high-order wall-modeled large eddy simulation

AbstractHigh-order methods have demonstrated orders of magnitude reduction in computational cost for large eddy simulation (LES) over low-order methods in the past decade. Most such simulations are wall-resolved implicit LES (ILES) without an explicit sub-grid scale (SGS) model. The use of high-order ILES for severely under-resolved LES such as wall-modeled LES (WMLES) often runs into robustness and accuracy issues due to the low dissipation embedded in these methods. In the present study, we investigate the performance of several popular SGS models, the static Smagorinsky model, the wall-adapting local eddy-viscosity (WALE) model and the Vreman model, to improve the robustness and accuracy of under-resolved LES using high-order methods. The models are implemented in the high-order unstructured grid LES solver called hpMusic based on the discontinuous flux reconstruction method. The length scales in these SGS models are calibrated using the direct numerical simulation (DNS) database for the turbulent channel flow problem. The Vreman model has been found to produce the most accurate and consistent results with a proper choice of the length scale for WMLES.

In-situ comparison of high-order detonations and low-order deflagration methodologies for underwater unexploded ordnance (UXO) disposal

The unexploded ordnance (UXO) on the seabed off Northwest Europe poses a hazard to offshore developments such as windfarms. The traditional removal method is through high-order detonation of a donor explosive charge placed adjacent to the UXO, which poses a risk of injury or death to marine mammals and other fauna from the high sound levels produced and is destructive to the seabed. This paper describes a sea-trial in the Danish Great Belt to compare the sound produced by high-order detonations with that produced by deflagration, a low-order disposal method that offers reduced environmental impact from noise. The results demonstrate a substantial reduction over high-order detonation, with the peak sound pressure level and sound exposure level being around 20 dB lower for the deflagration. The damage to the seabed was also considerably reduced for deflagration, although there was some evidence for residues of explosives related chemicals in sediments.

Low-order fictitious domain method with enhanced mass conservation for an interface stokes problem

One of the main difficulties that has to be faced with fictitious domain approximation of incompressible flows with immersed interfaces is related to the potential lack of mass conservation across the interfaces. In this paper, we propose and analyze a low order fictitious domain stabilized finite element method which mitigates this issue with the addition of a single velocity constraint. We provide a complete a priori numerical analysis of the method under minimal regularity assumptions. A comprehensive numerical study illustrates the capabilities of the proposed method, including comparisons with alternative fitted and unfitted mesh methods.

Estimation of harbor and bay resonances by MMS-FEM model with application to the Bay of Toulon, France

Bay and harbor resonances are investigated in this work, taking into account the variable bathymetry of the semi-enclosed basin. The Modified Mild-Slope (MMS) equation is implemented for the description of combined refraction-diffraction effects, from which the eigenperiods and eigenmodes are calculated by means of a low-order Finite Element Method (FEM scheme). The model is first applied to a coastal-port region of Toulon, France, illustrating the versatility of the model to easily include coastal structures such as detached breakwater. Next, the present model is applied to the extended nearshore area of Toulon including the Gulf of Giens showing the applicability of the developed MMS-FEM model for the estimation of harbor and bay resonances, as well as more extended nearshore regions where variable bottom topography effects become important. The calculated resonant frequency depends on the domain characteristics and the size of the open sea boundary and accurately reproduces the measurements within Toulon Bay. On the other hand, for open bays such as the Gulf of Giens, a discrepancy is observed between calculated and measured eigenperiods which is due to a very wide opening of the sea boundary that cannot accurately describe the seiching. This underlines the difficulty of accurately calculating the resonance frequency for open bays, in contrast to the classic studies carried out for ports, which are considered virtually closed basins, and confirms the complementary nature of long-term water level measurements and numerical calculations, for better quantification of the risks associated with energetic meteorological and/or oceanographic events.

Thermo-Electrochemical Simulation of Large-Format Li-Ion Cells in 3D Using the Battery Modelling Toolbox (BattMo)

Computer-based modelling and simulation can be a valuable tool when developing electrochemical devices: it offers possibilities for insight into internal properties not available in experiments, it can guide the development and testing of new materials in the device, it can provide time-efficient alternatives for optimizing operating procedures, and more. In this contribution we will give an overview of the Battery Modelling Toolbox (BattMo), which is an open-source framework for continuum modelling of electrochemical-thermal systems. It has been primarily developed for the modelling and simulation of Li-ion battery cells using pseudo X-dimensional (PXD, X=2,3,4) Doyle-Fuller-Newman models, but has also successfully been applied to electrolyzers. BattMo is developed in MATLAB and has a high-performance Julia version (BattMo.jl) in development.The fundamental equations of mass, charge and energy conservation are in BattMo discretized using a low-order implicit finite volume method. These are suitable methods, since they are conservative (meaning that mass, charge, etc., are conserved), and guarantee monotone solutions (meaning that the solutions will be positive if the data is positive). These properties provide a simulation foundation that is robust and stable also on complex 3D grids -- essential features when modelling real-world systems. As with most numerical methods, the most time-consuming part is to solve the resulting linear system of equations. In BattMo we make use of state-of-the-art block-wise multigrid methods to obtain high performance.Working with BattMo may be done using a GUI, which generates a json file which completely specifies a simulation. This json file can be used directly as input to BattMo via the MATLAB/Julia prompt, or used in cloud resources. It is also possible to use a json file as a base configuration and modify the parameters manually or programmatically, for example to investigate a specific system response when changing some parameters of interest. BattMo also provides functionality for automatic gradient-based optimization and parameter estimation that can be used for maximizing or minimizing some goal quantity, and matching to experimental data. A key component for performing efficient gradient-based optimization and parameter estimation in the case of many parameters (for example when having one parameter value in each grid cell) is the use of so-called adjoints. Using adjoints allow for the gradients in the sensitivity analysis to be computed with a constant cost that is independent on the number of parameters, thus avoiding the curse of dimensionality.Much attention is spent on making the BattMo json input compatible with other simulation frameworks such as PyBamm, COMSOL and CideMod. This is to accelerate research and development by taking advantage of the strengths of different packages, as well as providing not only reproducible but also reliable science. BattMo is developed alongside BattINFO, which is a battery interface ontology based on EMMO (Elementary Multiperspective Material Ontology) that is developed in the BIG-MAP EU H2020 project. We also seek to support the BPX standard developed by the PyBamm team.In this talk we will overview the basic features of BattMo and see how the modular approach used in the software simplifies development of new models. BattMo contains many examples, and we will here present thermal simulation of 1D and 3D cells with LFP and LNMO battery chemistries in pouch cell format and investigate the effects of the tabless design in the 4680 cylindrical cell format (see the Figure below).BattMo is available at https://github.com/BattMoTeam and is developed with the support from the EU H2020 innovation programs under the grants Hydra (875527) and BIG-MAP (957189). Figure 1

Heptazine, Cyclazine, and Related Compounds: Chemically-Accurate Estimates of the Inverted Singlet-Triplet Gap.

Molecules that violate Hund's rule and exhibit an inverted gap between the lowest singlet S1 and triplet T1 excited states have attracted considerable attention due to their potential applications in optoelectronics. Among these molecules, the triangular-shaped heptazine, and its derivatives, have been in the limelight. However, conflicting reports have arisen regarding the relative energies of S1 and T1. Here, we employ highly accurate levels of theory, such as CC3, to not only resolve the debate concerning the sign but also quantify the magnitude of the S1-T1 gap. We also determined the 0-0 energies to evaluate the significance of the vertical approximation. In addition, we compute reference S1-T1 gaps for a series of 10 related molecules. This enables us to benchmark lower-order methods for future applications in larger systems within the same family of compounds. This contribution can serve as a foundation for the design of triangular-shaped molecules with enhanced photophysical properties.

Development and Verification of a Higher-Order Computational Fluid Dynamics Solver

Abstract Over the past two decades, higher-order methods have gained much broader use in computational science and engineering as these schemes are often more efficient per degree-of-freedom at achieving a prescribed error tolerance than lower-order methods. During this time, higher-order variants of most discretization schemes, such as finite difference methods, finite volume methods, and finite element methods, have emerged. The finite volume method is arguably the most widely used discretization technique in production-level computational fluid dynamics solvers due to its robustness and conservation properties. However, most finite volume solvers only employ a conventional second-order scheme. To leverage the benefits of higher-order methods, the higher-order finite volume method seems the most natural for those seeking to extend their legacy solvers to higher-order. Nonetheless, ensuring higher-order accuracy is maintained is quite challenging as the implementation requirements for a higher-order scheme are much greater than those of a lower-order scheme. In this work, a methodology for verifying higher-order finite volume codes is presented. The higher-order finite volume method is outlined in detail. Order verification tests are proposed for all major components, including the treatment of curved boundaries and the higher-order solution reconstruction. System-level verification tests are performed using the weak form of the method of manufactured solutions. Several canonical verification cases are also presented for the Euler and laminar Navier–Stokes equations.