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All sources NASA NTRS DOE OSTI

DOE OSTI2025

Fast methods for multisite charge transfer. Processes II. Analytic nuclear gradients and nonadiabatic dynamics for cCASSCF(1,n) and cCASSCF(2n-1,n) wavefunctions

In this work we derive and implement analytic nuclear gradients and derivative couplings for a constrained complete active space self-consistent field with a small active space designed to model electron or hole transfer. Using a Lagrangian formalism, we are able to differentiate both the CASSCF energy and the constraint (which is required for smooth surfaces over a wide range of parameter space), and the resulting efficient algorithm can be immediately applied to nonadiabatic dynamics simulations of charge transfer processes. Here, we run initial surface-hopping simulations of a proton coupled electron transfer event for a phenoxyl–phenol system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1973

CONMIN: A FORTRAN program for constrained function minimization: User's manual

CONMIN is a FORTRAN program, in subroutine form, for the solution of linear or nonlinear constrained optimization problems. The basic optimization algorithm is the Method of Feasible Directions. The user must provide a main calling program and an external routine to evaluate the objective and constraint functions and to provide gradient information. If analytic gradients of the objective or constraint functions are not available, this information is calculated by finite difference. While the program is intended primarily for efficient solution of constrained problems, unconstrained function minimization problems may also be solved, and the conjugate direction method of Fletcher and Reeves is used for this purpose. This manual describes the use of CONMIN and defines all necessary parameters. Sufficient information is provided so that the program can be used without special knowledge of optimization techniques. Sample problems are included to help the user become familiar with CONMIN and to make the program operational.

Vanderplaats, G. N.↗

NASA NTRS1991

Phase retrieval for the Hubble Space Telescope using iterative propagation algorithms

Phase retrieval algorithms, including the iterative transform algorithm and gradient search algorithms, were generalized to include the effects of propagation through a complicated optical system and to discount the effects of bad CCD pixels. For the gradient search algorithms, analytic gradients were derived that greatly speed up the computation over finite difference methods. For the Hubble Space Telescope (HST), the aperture function was reconstructed and the phase errors were retrieved. This information is useful to design correction optics for the telescope and for the deconvolution of blurred images from the HST.

Fienup, J. R.↗

NASA NTRS1999

The Analysis and Design of Low Boom Configurations Using CFD and Numerical Optimization Techniques

The use of computational fluid dynamics (CFD) for the analysis of sonic booms generated by aircraft has been shown to increase the accuracy and reliability of predictions. CFD takes into account important three-dimensional and nonlinear effects that are generally neglected by modified linear theory (MLT) methods. Up to the present time, CFD methods have been primarily used for analysis or prediction. Some investigators have used CFD to impact the design of low boom configurations using trial and error methods. One investigator developed a hybrid design method using a combination of Modified Linear Theory (e.g. F-functions) and CFD to provide equivalent area due to lift driven by a numerical optimizer to redesign or modify an existing configuration to achieve a shaped sonic boom signature. A three-dimensional design methodology has not yet been developed that completely uses nonlinear methods or CFD. Constrained numerical optimization techniques have existed for some time. Many of these methods use gradients to search for the minimum of a specified objective function subject to a variety of design variable bounds, linear and nonlinear constraints. Gradient based design optimization methods require the determination of the objective function gradients with respect to each of the design variables. These optimization methods are efficient and work well if the gradients can be obtained analytically. If analytical gradients are not available, the objective gradients or derivatives with respect to the design variables must be obtained numerically. To obtain numerical gradients, say, for 10 design variables, might require anywhere from 10 to 20 objective function evaluations. Typically, 5-10 global iterations of the optimizer are required to minimize the objective function. In terms of using CFD as a design optimization tool, the numerical evaluation of gradients can require anywhere from 100 to 200 CFD computations per design for only 10 design variables. If one CFD computation requires an hour of computational time on a Cray computer, one can see that the use of constrained numerical optimization quickly becomes impractical.Hence, in order to practically couple a numerical design optimization technique with a CFD method, the CFD method must be extremely efficient with running times on the order of only minutes. The CFD Euler code developed under NASA sponsorship and referred to as MIM3D-SB for the most part fulfills these efficiency requirements. Analysis of wing- body configurations can be computed in a matter of a few minutes. The present study will concentrate on the feasibility of the use of this CFD code in conjunction with a numerical design optimization technique for the sonic boom reduction of candidate HSCT configurations. A preliminary supersonic aircraft design system has been established that utilizes the numerical design optimization code NPSOL developed at Stanford University coupled with the supersonic NUM3D-SB CFD code. Many questions still need to be answered in regard to using CFD and numerical optimizers as design tools. There are difficulties related to both the CFD codes and the numerical optimizers. Numerical optimizers can converge to a local minima rather than a global minima. This behavior is largely a function of the initial guess in the design space. The optimizer also is searching for a minimum of the function in terms of its derivative without any regard to the actual function value. Numerically (i.e. CFD) determined gradients can also generate spurious numerical local minima. In addition, for the sonic boom problem, grid fineness will also determine the accuracy of the final design solution. Design optimization methods work well on problems defined by continuous objective functions. The sonic boom signature design problem is not necessarily defined by a continuous objective function. The signature can have a variety of shapes; i.e. from N-wave to multiple shocks. The far-field or ground signature may not transition continuously from one shape to another and hence, may exhibit discontinuous behavior. This is also a source of difficulty in using design optimization methods.In the following sections, several low boom and one reference aircraft configuration will be analyzed to predict their sonic boom signature characteristics. Modifications to some of these designs will also be presented to demonstrate the feasibility of using CFD as a design tool and to demonstrate the feasibility of designing shaped sonic boom signatures. Design modifications to some configurations will be presented to demonstrate the feasibility of achieving shaped signatures with reduced levels and not necessarily to represent realistic or aerodynamically efficient design modifications. Fuselage volume or camber are used as design variables in order to have a minimal effect on the primary wing aerodynamics. The paper will also seek to demonstrate whether a hybrid or ramped signature is feasible to achieve. For the low-boom configurations, the CFD predicted signatures will be compared qualitatively to their MLT design signatures.

Siclari, Michael J.↗

DOE OSTI2022

Optimal Wind Turbine Design for H2 Production

NREL and industrial partners GE and Nel seek to advance affordable green hydrogen production by optimizing wind turbine design specifically for hydrogen production and validating designs using NREL's ARIES facilities. This project will couple wind turbine, wind plant, solar plant, and electrolyzer models to predict hydrogen production from variable, renewable power sources. It will then use gradient-based optimization with exact-analytic gradients to optimize wind turbine rotor diameter, hub height, and power rating for optimal hydrogen production. Finally, it will validate the optimal turbine designs using the ARIES research platform, where it will compare a baseline turbine to the optimal design for a variety of scenarios and resources.

electrolyzer↗

NASA NTRS1990

Numerical derivative techniques for trajectory optimization

The adoption of robust numerical optimization techniques in trajectory simulation programs has resulted in powerful design and analysis tools. These trajectory simulation/optimization programs are widely used, and a representative list includes the GTS system, the POST program, and newer collocation methods such as OTIS and FONPAC. All of these programs rely on optimization algorithms which require objective function and constraint gradient data during the iteration process. However, most trajectory optimization problems lack simple analytical expressions for these derivatives. In the general case a function evaluation involves integrating aerodynamic, propulsive, and gravity forces over multiple trajectory phases with complex control models. With the newer collocation methods, the integration is replaced by defect constraints and cubic approximations for the state. While analytic gradient expressions can sometimes be derived for trajectory optimization problems, the derivation is cumbersome, time consuming, and prone to mistakes. Fortunately, an alternate method exists for the gradient evaluation, namely finite difference approximations. In this paper some finite difference gradient techniques developed for use with the GTS system are presented. These techniques include methods for computing first and second partial derivatives of single and multiple sets of functions. A key feature of these methods is an error control mechanism which automatically adjusts the perturbation size to obtain accurate derivative values.

Hallman, Wayne P.↗

NASA NTRS1993

Theory of Metastable State Relaxation in a Gravitational Field for Non-Critical Binary Systems with Non-Conserved Order Parameter

A new mathematical ansatz is developed for solution of the time-dependent Ginzburg-Landau nonlinear partial differential equation describing metastable state relaxation in binary (solute+solvent) non-critical solutions with non-conserved scalar order parameter in presence of a gravitational field. It has been demonstrated analytically that in such systems metastability initiates heterogeneous solute redistribution which results in the formation of a non-equilibrium singly-periodic spatial solute structure in the new solute-rich phase. The critical radius of nucleation and the induction time in these systems are gravity-dependent. It has also been proved that metastable state relaxation in vertical columns of supersaturated non-critical binary solutions leads to formation of the solute concentration gradient. Analytical expression for this concentration gradient is found and analysed. It is concluded that gravity can initiate phase separation (nucleation or spinodal decomposition).

Izmailov, Alexander F.↗

NASA NTRS2019

Gradient-Based Aeroservoelastic Optimization with Static Output Feedback

Static output feedback considers an optimal low-order feedback matrix which directly connects the sensors to the control inputs. This work demonstrates the numerical techniques needed to compute the analytical gradient of the optimal feedback matrix with respect to design variables, which may then be used for gradient-based optimization. The derivatives are demonstrated for aeroservoelastic optimization under a series of closed- loop gust load alleviation constraints, considering a continuous stochastic gust load applied to a transport vehicle configuration, among other design constraints such as utter and maneuver loads. The optimal trade-o s between passive load alleviation and active load alleviation for static output feedback are compared with those from full-state feedback, which may be considered an upper-bound for effective sensor-based control.

Stanford, Bret K.↗

DOE OSTI2026

Gradient-informed Hamiltonian Monte Carlo for multicomponent CALPHAD model optimization and uncertainty quantification

CALPHAD model parameter optimization is inherently challenging due to non-smooth objective functions, high-dimensional parameter spaces, and the need for uncertainty quantification (UQ). Traditional weighted nonlinear least squares approaches are computationally efficient but local, whereas black-box global optimizers and ensemble Markov Chain Monte Carlo (MCMC) methods provide broader exploration at substantial computational cost. The objective of this work is to combine the global exploration capability of gradient-informed Hamiltonian Monte Carlo – specifically the No-U-Turn Sampler (NUTS) – with local deterministic refinement using BFGS to efficiently optimize multicomponent CALPHAD models with minimal manual intervention. Analytic gradients are computed via the Jansson derivative framework. The methodology is demonstrated on the Cr—Fe binary system and extended to the Cr—Fe—Ni ternary system with 32 degrees of freedom. For Cr—Fe, NUTS achieves comparable or superior optimality relative to ensemble MCMC while requiring over an order-of-magnitude fewer likelihood evaluations. Parameter uncertainties are quantified through NUTS sampling and propagated to thermodynamic observables using local expansion, demonstrating a novel modular approach that combines binary and ternary parameter subsets without requiring global relaxation. These results establish gradient-informed exploration as a scalable strategy for multicomponent CALPHAD optimization and provide a practical route towards efficient higher-order database development with quantified uncertainty.

36 MATERIALS SCIENCE↗

NASA NTRS1983

The use of singular value gradients and optimization techniques to design robust controllers for multiloop systems

A method for designing robust feedback controllers for multiloop systems is presented. Robustness is characterized in terms of the minimum singular value of the system return difference matrix at the plant input. Analytical gradients of the singular values with respect to design variables in the controller are derived. A cumulative measure of the singular values and their gradients with respect to the design variables is used with a numerical optimization technique to increase the system's robustness. Both unconstrained and constrained optimization techniques are evaluated. Numerical results are presented for a two-input/two-output drone flight control system.

Newsom, J. R.↗

NASA NTRS1983

The use of singular value gradients and optimization techniques to design robust controllers for multiloop systems

Newsom, J. R.↗

DOE OSTI2023

Controlling Molecular Structure and Spin with Multiconfigurational Quantum Chemistry (Final Technical Report)

For many first-row transition metal complexes, structure-property relationships can be obtained from high-level molecular geometry optimizations and subsequent electronic structure studies. The project funded under this award utilized newly implemented fully internally contracted (FIC) nuclear gradients for extended multi-state (XMS) complete active space second-order multireference perturbation theory (CASPT2) to explore geometry changes in first-row transition metal coordination complexes. At the start of the project, only one full geometry optimization using FIC-CASPT2 analytical gradients had been reported (J. Chem. Theory Comput., 2016, 12 (8), 3781), and many open-questions regarding the performance and achievable accuracy in applying such computations to larger complexes persisted. Key deliverables in the report include the implementation of the numerical Hessian and subsequent vibrational analysis in the BAGEL program package. This includes both full Hessian vibrational analysis (FHVA) and a partial Hessian vibrational analysis (PHVA). The latter of which allows us to reduce the significant cost of computing the vibrational frequencies in a large molecule by focusing on the modes of highest interest. The gradient code also proved useful in the development of an approach to improve the Hubbard-U correction by removing bias in predicting spin-splitting in Fe(II) complexes via plane-wave density functional theory (DFT). Finally, we showed for three families of complexes (spin-crossover (SCO) complexes, metallocorroles complexes, and those with metal-metal bonds) that CASPT2 can result in good molecular geometries and established best practices in undertaking this work. We are now using this approach in collaborative projects with experimental groups, which would not have been possible at the start of this project. A common theme also arose through this work that static and dynamic correlation must be recovered in a balanced way to yield quantitative results. By systematically varying how both effects were included, we were able to make key chemical insights. This work supported the training of two postdoctoral scholars, one graduate student, and one undergraduate student in applying high-level wavefunction based methods to challenging systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1986

Postbuckling behavior of selected graphite-epoxy cylindrical panels loaded in axial compression

Results of an experimental and analytical study of the postbuckling behavior of selected graphite-epoxy cylindrical panels loaded in axial compression are presented. The postbuckling response and failure characteristics of the panels are described. The postbuckling response of each specimen is typical of axially-compressed cylindrical shells and curved panels in that a severe reduction in load occurs at buckling. Failure of all panels initiated near regions with severe local bending gradients. Analytical results from a nonlinear general shell finite element analysis computer code correlate well with typical experimental results up to buckling. Measured initial geometric imperfections were included in the postbuckling analysis. Analytically-determined stress distributions in the postbuckling response were used with failure criteria to identify the load level and the location of first-ply failure.

Knight, N. F., Jr.↗

DOE OSTI2025

Novel Relativistic Electronic Structure Theories for Actinide-Containing Compounds

Actinides of importance to basic energy sciences contain electrons moving at speed comparable to the speed of light. Reliable computational simulation of these electrons and hence actinide chemistry requires accurate description of relativistic effects. The present project advances computational actinide chemistry with development of new methodologies, algorithms, and computer programs in relativistic quantum chemistry, as well as applications to actinide chemistry and spectroscopy. A new “electrons-only” exact two-component approach has been developed to provide efficient treatments of relativistic effects, while maintaining chemical accuracy. New computational algorithms developed here extend the applicability of relativistic electron-correlation methods to larger molecules. The method-development work in this project also features the first implementation of analytic gradient technique for relativistic electron-correlation methods, which provides significantly enhanced ability to compute properties for molecules containing actinides. The applicability and usefulness of these new methods and computer programs have been demonstrated in calculations of actinide-containing molecules to facilitate understanding of actinide chemistry and spectroscopy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Scalable Implementation of Mean-Field and Correlation Methods Based on Lie-Algebraic Similarity Transformation of Spin Hamiltonians in the Jordan–Wigner Representation

Recent work has highlighted that the strong correlation inherent in spin Hamiltonians can be effectively reduced by mapping spins to Fermions via the Jordan−Wigner transformation (JW). The Hartree−Fock method is straightforward in the Fermionic domain and may provide a reasonable approximation to the ground state. Correlation with respect to the Fermionic mean field can be recovered based on Lie-algebraic similarity transformation (LAST) with two-body correlators. Specifically, a unitary LAST variant eliminates the dependence on site ordering, while a nonunitary LAST yields size-extensive correlation energies. Whereas the first recent demonstration of such methods was restricted to small spin systems, we present efficient implementations using analytical gradients for the optimization with respect to the mean-field reference and the LAST parameters, thereby enabling the treatment of larger clusters, including systems with local spins s > $\frac{1}{2}$.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Nonadiabatic Molecular Dynamics by Multiconfiguration Pair-Density Functional Theory

Herein, we present the first implementation of multiconfiguration pair-density functional theory (MC-PDFT) ab initio molecular dynamics. MC-PDFT is a multireference electronic structure method that in many cases has a similar accuracy (or even better accuracy) the complete active space second-order perturbation theory (CASPT2) at a significantly lower computational cost. In this study, we introduced MC-PDFT analytical gradients into the SHARC molecular dynamics program for ab initio, nonadiabatic molecular dynamics simulations. We verify our implementation by examining the intersystem crossing dynamics of thioformaldehyde, and we observe excellent agreement with recent CASPT2 and experimental findings. Moreover, with MC-PDFT, we could perform dynamics simulations with the 12 electron in 10 orbitals active space that was computationally too expensive for direct dynamics with CASPT2.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Electronic structure of strongly correlated systems: recent developments in multiconfiguration pair-density functional theory and multiconfiguration nonclassical-energy functional theory

Strong electron correlation plays an important role in transition-metal and heavy-metal chemistry, magnetic molecules, bond breaking, biradicals, excited states, and many functional materials, but it provides a significant challenge for modern electronic structure theory. The treatment of strongly correlated systems usually requires a multireference method to adequately describe spin densities and near-degeneracy correlation. However, quantitative computation of dynamic correlation with multireference wave functions is often difficult or impractical. Multiconfiguration pair-density functional theory (MC-PDFT) provides a way to blend multiconfiguration wave function theory and density functional theory to quantitatively treat both near-degeneracy correlation and dynamic correlation in strongly correlated systems; it is more affordable than multireference perturbation theory, multireference configuration interaction, or multireference coupled cluster theory and more accurate for many properties than Kohn–Sham density functional theory. This perspective article provides a brief introduction to strongly correlated systems and previously reviewed progress on MC-PDFT followed by a discussion of several recent developments and applications of MC-PDFT and related methods, including localized-active-space MC-PDFT, generalized active-space MC-PDFT, density-matrix-renormalization-group MC-PDFT, hybrid MC-PDFT, multistate MC-PDFT, spin–orbit coupling, analytic gradients, and dipole moments. We also review the more recently introduced multiconfiguration nonclassical-energy functional theory (MC-NEFT), which is like MC-PDFT but allows for other ingredients in the nonclassical-energy functional. We discuss two new kinds of MC-NEFT methods, namely multiconfiguration density coherence functional theory and machine-learned functionals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Geometry optimizations with spinor-based relativistic coupled-cluster theory

Development of analytic gradients for relativistic coupled-cluster singles and doubles augmented with a non-iterative triples [CCSD(T)] method using an all-electron exact two-component Hamiltonian with atomic mean-field spin–orbit integrals (X2CAMF) is reported. This enables efficient CC geometry optimizations with spin–orbit coupling included in orbitals. Here, the applicability of the implementation is demonstrated using benchmark X2CAMF-CCSD(T) calculations of equilibrium structures and harmonic vibrational frequencies for methyl halides, CH 3 X (X = Br, I, and At), as well as calculations of rotational constants and infrared spectrum for RaSH+, a radioactive molecular ion of interest to spectroscopic study.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗