Orbital Optimization Research Articles

Accurate and gate-efficient quantum Ansätze for electronic states without adaptive optimization

The ability of quantum computers to overcome the exponential memory scaling of many-body problems is expected to transform quantum chemistry. Quantum algorithms require accurate representations of electronic states on a quantum device, but current approximations struggle to combine chemical accuracy and gate efficiency while preserving physical symmetries, and rely on measurement-intensive adaptive methods that tailor the wave function to each molecule. In this contribution, we present a symmetry-preserving and gate-efficient that provides chemically accurate molecular energies with a well-defined circuit structure. Our approach exploits local qubit connectivity, orbital optimization, and connections with generalized valence bond theory to maximize the accuracy that is obtained with shallow quantum circuits. Numerical simulations for molecules with weak and strong electron correlation, including benzene, water, and the singlet-triplet gap in tetramethyleneethane, demonstrate that chemically accurate energies are achieved with as much as 84% fewer two-qubit gates compared to state-of-the-art adaptive techniques. Published by the American Physical Society 2024

MBE-CASSCF Approach for the Accurate Treatment of Large Active Spaces.

We present a novel implementation of the complete active space self-consistent field (CASSCF) method that makes use of the many-body expanded full configuration interaction (MBE-FCI) method to incrementally approximate electronic structures within large active spaces. On the basis of a hybrid first-order algorithm employing both Super-CI and quasi-Newton strategies for the optimization of molecular orbitals, we demonstrate both computational efficacy and high accuracy of the resulting MBE-CASSCF method. We assess the performance of our implementation on a set of established numerical tests before applying MBE-CASSCF in the investigation of the triplet-quintet spin gap of iron(II) porphyrin with active spaces as large as 50 electrons in 50 orbitals.

Bandit approach for unmanned aerial vehicle-centric low earth orbit satellite selection

In this paper, the problem of optimal low earth orbit satellite (LEO-Sat) selection by unmanned aerial vehicle (UAV) in space air ground integrated networks (SAGINs) will be investigated. The primary objective is to maximize the UAV's achievable data rate while ensuring a prolonged remaining visible time for the selected LEO-Sat. This problem poses significant challenges due to the highly dynamic nature caused by the substantial relative velocity between UAV and LEO-Sats, making LEO-Sats' features, e.g., elevation angle, remaining visible time, and the available bandwidth strongly time-dependent. Moreover, some LEO-Sats will appear/disappear from UAV visibility within short time intervals. An online learning approach will be proposed to efficiently address this highly dynamic problem, where it will be modeled as contextual multi-armed bandit (MAB) with dynamic arms. Through this modeling, the time varying LEO-Sats' features as well as their dynamic appearance/disappearance will be taken into account while selecting the best LEO-Sat. Through extensive numerical analysis, the performance of the proposed approach nearly matches that of the highly complex optimal performance based on exhaustive searching with negligible time complexity, and it outperforms conventional schemes that individually maximize one of the LEO-Sats' features.

Optimal orbit transfer of single-tether E-sail with inertially fixed spin axis

This study analyzes the optimal transfer trajectory of a spacecraft propelled by a spin-stabilized electric solar wind sail (E-sail) with a single conducting tether and a spin axis with a fixed direction in an inertial (heliocentric) reference frame. The approach proposed in this study is useful for rapidly analyzing the optimal transfer trajectories of the current generation of small spacecraft designed to obtain in-situ evidence of the E-sail propulsion concept. In this context, starting with the recently proposed thrust model for a single-tether E-sail, this study discusses the optimal control law and performance in a typical two-dimensional interplanetary transfer by considering the (binary) state of the onboard electron emitter as the single control parameter. The resulting spacecraft heliocentric trajectory is a succession of Keplerian arcs alternated with propelled arcs, that is, the phases in which the electron emitter is switched on. In particular, numerical simulations demonstrated that a single-tether E-sail with an inertially fixed spin axis can perform a classical mission scenario as a circle-to-circle two-dimensional transfer by suitably varying a single control parameter.

Quantum Equation of Motion with Orbital Optimization for Computing Molecular Properties in Near-Term Quantum Computing.

Determining the properties of molecules and materials is one of the premier applications of quantum computing. A major question in the field is how to use imperfect near-term quantum computers to solve problems of practical value. Inspired by the recently developed variants of the quantum counterpart of the equation-of-motion (qEOM) approach and the orbital-optimized variational quantum eigensolver (oo-VQE), we present a quantum algorithm (oo-VQE-qEOM) for the calculation of molecular properties by computing expectation values on a quantum computer. We perform noise-free quantum simulations of BeH2 in the series of STO-3G/6-31G/6-31G* basis sets and of H4 and H2O in 6-31G using an active space of four electrons and four spatial orbitals (8 qubits) to evaluate excitation energies, electronic absorption, and, for twisted H4, circular dichroism spectra. We demonstrate that the proposed algorithm can reproduce the results of conventional classical CASSCF calculations for these molecular systems.

Autonomous Mission Planning for Spacecraft On-orbit Service Based on Hybrid Variant Particle Swarm Optimization

For the complex on-orbit service (OOS) mission planning problem, an improved hybrid variant particle swarm optimization (PSO) method was proposed to improve the fuel utilization efficiency of spacecraft. Firstly, considering the time and fuel constraints, a model for OOS mission planning under the scenario of multiple target spacecrafts is established. The Lambert orbit maneuver method is used and the problem is transformed into a large-scale hybrid nonlinear integer programming problem. Next, an improved hybrid variant PSO algorithm is designed to optimize the fuel performance cost, and its simple structure and lightweight operation facilitate autonomous planning, considering the limited computing power of the onboard computer. The hybrid algorithm is composed of discrete particle swarm optimization (DPSO) and PSO, so it has a strong ability to search for the optimal service sequence and orbit maneuver time simultaneously. Moreover, the adaptive and variant operators are used to improve the searching ability and avoid falling into local optimal solutions. Finally, simulation experiments show that the proposed method can quickly give optimal results, reducing fuel consumption effectively in the OOS mission and improving the OOS capability of the spacecraft.

Qubit Count Reduction by Orthogonally Constrained Orbital Optimization for Variational Quantum Excited-State Solvers.

We propose a state-averaged orbital optimization scheme for improving the accuracy of excited states of the electronic structure Hamiltonian for use on near-term quantum computers. Instead of parameterizing the orbital rotation operator in the conventional fashion as an exponential of an antihermitian matrix, we parameterize the orbital rotation as a general partial unitary matrix. Whereas conventional orbital optimization methods minimize the state-averaged energy using successive Newton steps of the second-order Taylor expansion of the energy, the method presented here optimizes the state-averaged energy using an orthogonally constrained gradient projection method that does not require any expansion approximations. Through extensive benchmarking of the method on various small molecular systems, we find that the method is capable of producing more accurate results than fixed basis FCI while simultaneously using fewer qubits. In particular, we show that for H2, the method is capable of matching the accuracy of FCI in the cc-pVTZ basis (56 qubits) while only using 14 qubits.

Coupled cluster-inspired geminal wavefunctions.

Electron pairs have an illustrious history in chemistry, from powerful concepts to understanding structural stability and reactive changes to the promise of serving as building blocks of quantitative descriptions of the electronic structure of complex molecules and materials. However, traditionally, two-electron wavefunctions (geminals) have not enjoyed the popularity and widespread use of the more standard single-particle methods. This has changed recently, with a renewed interest in the development of geminal wavefunctions as an alternative to describing strongly correlated phenomena. Hence, there is a need to find geminal methods that are accurate, computationally tractable, and do not demand significant input from the user (particularly via cumbersome and often ill-behaved orbital optimization steps). Here, we propose new families of geminal wavefunctions inspired by the pair coupled cluster doubles ansatz. We present a new hierarchy of two-electron wavefunctions that extends the one-reference orbital idea to other geminals. Moreover, we show how to incorporate single-like excitations in this framework without leaving the quasiparticle picture. We explore the role of imposing seniority restrictions on these wavefunctions and benchmark these new methods on model strongly correlated systems.

Orbit while in service

In various real-life queueing systems, part of the service can be rendered without involvement or presence of the customers themselves. In those queues, customers whose service order is still in process may leave the service station, go to ‘orbit’ for a random length of time, and then return to find out if their order has been completed. Common examples are car’s annual maintenance works, food ordering, etc. In this paper, a thorough analysis of a single-server ‘orbit while in service’ queueing model with general service time is presented. Assuming an Exponentially distributed orbit time, we derive general formulae for the distributions of (i) a customer’s total residence time in the system; (ii) a customer’s net actual residence time in the system during service (not including orbit time); (iii) the time an orbiting customer is late to return, i.e., remains in orbit after his/her service has been completed; and (iv) the total number of customers in the system. Considering the family of Gamma-distributed service times (spanning the range of distributions between the Exponential and the Deterministic), as well as the Uniform distribution, we further derive explicit formulae for the distributions of the above variables. Under linear cost assumptions, the optimal mean orbit time is numerically calculated for each of the above service-time distributions. Figures depicting the behavior of the measures as functions of the parameters are presented.

Self-Consistent Field Approach for the Variational Quantum Eigensolver: Orbital Optimization Goes Adaptive.

We present a self-consistent field (SCF) approach within the adaptive derivative-assembled problem-tailored ansatz variational quantum eigensolver (ADAPT-VQE) framework for efficient quantum simulations of chemical systems on near-term quantum computers. To this end, our ADAPT-VQE-SCF approach combines the idea of generating an ansatz with a small number of parameters, resulting in shallow-depth quantum circuits with a direct minimization of an energy expression that is correct to second order with respect to changes in the molecular orbital basis. Our numerical analysis, including calculations for the transition-metal complex ferrocene [Fe (C5H5)2], indicates that convergence in the self-consistent orbital optimization loop can be reached without a considerable increase in the number of two-qubit gates in the quantum circuit by comparison to a VQE optimization in the initial molecular orbital basis. Moreover, the orbital optimization can be carried out simultaneously within each iteration of the ADAPT-VQE cycle. ADAPT-VQE-SCF thus allows us to implement a routine analogous to the complete active space SCF, a cornerstone of state-of-the-art computational chemistry, in a hardware-efficient manner on near-term quantum computers. Hence, ADAPT-VQE-SCF paves the way toward a paradigm shift for quantitative quantum-chemistry simulations on quantum computers by requiring fewer qubits and opening up for the use of large and flexible atomic orbital basis sets in contrast to earlier methods that are predominantly based on the idea of full active spaces with minimal basis sets.

A Story of Three Levels of Sophistication in SCF/KS-DFT Orbital Optimization Procedures.

In this work, three versions of self-consistent field/Kohn-Sham density functional theory (SCF/KS-DFT) orbital optimization are described and benchmarked. The methods are a modified version of the geometry version of the direct inversion in the iterative subspace approach (which we call r-GDIIS), the modified restricted step rational function optimization method (RS-RFO), and the novel subspace gradient-enhanced Kriging method combined with restricted variance optimization (S-GEK/RVO). The modifications introduced are aimed at improving the robustness and computational scaling of the procedures. In particular, the subspace approach in S-GEK/RVO allows the application to SCF/KS-DFT optimization of a machine learning technique that has proven to be successful in geometry optimizations. The performance of the three methods is benchmarked for a large number of small- to medium-sized organic molecules, at equilibrium structures and close to a transition state, and a second set of molecules containing closed- and open-shell transition metals. The results indicate the importance of the resetting technique in boosting the performance of the r-GDIIS procedure. Moreover, it is demonstrated that already at the inception of the subspace version of GEK to optimize SCF wave functions, it displays superior and robust convergence properties as compared to those of the standard state-of-the-art SCF/KS-DFT optimization methods.

Research on optimization method for flyby observation mission adapted to satellite on-board computation

In this paper, the optimization problem of orbital transfer strategy for orbital flyby observation missions is studied. A hybrid optimization method is proposed, which is improved to make it more suitable for satellite on-board computing. This new algorithm is designed to solve the initial value sensitivity problem of the sequential quadratic programming algorithm (SQP). It is consisted of the depth-first search algorithm (DFS) and the SQP algorithm and thus has the characteristics of fast convergence, high reliability, and good robustness. With this method, the DFS with a large step size is calculated first, and then the optimal value in the calculation result is used as the initial value of the SQP algorithm for further optimization. This method can obtain the approximate optimal solution available in engineering. The numerical simulation of an orbital transfer optimization problem is set to verify the effectiveness of the new hybrid algorithm. The simulation results compared with the genetic algorithm (GA) show that the proposed hybrid algorithm can effectively reduce the on-board resource occupation when getting similar results and thus can meet the needs of satellite on-board computing.

Investigating the Global Performance of the BDS-2 and BDS-3 Joint Real-Time Undifferenced and Uncombined Precise Point Positioning Using RTS Products from Different Analysis Centers

Compared to the traditional ionospheric-free (IF) precise point positioning (PPP) model, the undifferenced and uncombined (UU) PPP has the advantages of lower observation noise and the ability to obtain ionospheric information. Thanks to the IGS (International GNSS Service), real-time service (RTS) can provide RT vertical total electron content (VTEC) products, and an enhanced RT UU-PPP based on the RT-VTEC constraints can be achieved. The global performance of the BeiDou Navigation Satellite System-2 (BDS-2) and BDS-3 joint RT UU-PPP using different RTS products was investigated. There is not much difference in the RTS orbit accuracy of medium earth orbit (MEO) satellites among all analysis centers (ACs), and the optimal orbit accuracy is better than 5, 9, and 7 cm in the radial, along-track, and cross-track directions, respectively. The orbit accuracy of inclined geosynchronous orbit (IGSO) satellites is worse than that of MEO satellites. Except for CAS of 0.46 ns, the RTS clock accuracy of MEO satellites for other ACs achieves 0.2–0.27 ns, and the corresponding accuracy is about 0.4 ns for IGSO satellites. In static positioning, due to the limited accuracy of RT-VTEC, the convergence time of the enhanced RT UU-PPP is longer than that of RT IF-PPP for most ACs and can be better than 25 and 20 min in the horizontal and vertical components, respectively. After convergence, the 3D positioning accuracy of the static RT UU-PPP is improved by no more than 8.7%, and the optimal horizontal and vertical positioning accuracy reaches 3.5 and 7.0 cm, respectively. As for the kinematic mode with poor convergence performance, with the introduction of RT-VTEC constraints, the convergence time of RT UU-PPP can be slightly shorter and reaches about 55 and 60 min in the horizontal and vertical components, respectively. Both the horizontal and vertical positioning accuracies of the kinematic RT UU-PPP can be improved and achieve around 7.5 and 10 cm, respectively.

Optimal Low-Thrust Earth Orbit Transfers with Eclipses Using Indirect Heuristic Approaches

Low-thrust propulsion allows substantial propellant saving if compared to high-thrust systems. However, multirevolution orbit transfers are affected by the unavailability of electrical power along eclipse arcs. This research addresses the identification of minimum-time low-thrust Earth orbit transfers with spacecraft eclipsing. Two different indirect heuristic approaches, based on the use of the analytical conditions for optimality, in conjunction with stochastic fractal search, are applied: 1) regularization through the hyperbolic tangent function and 2) multi-arc formulation of the problem. Both of them require no averaging, and the respective advantages and shortcomings are identified. Approach 2 leads to an extended set of multipoint conditions for optimality, which are shown to be solvable sequentially in the numerical solution process. Implicit costate transformation is proven to be a key ingredient for the purpose of obtaining closed-form solutions of the jump relations that hold for the adjoint variables at light/eclipse transitions. Some illustrative examples prove effectiveness of the two indirect heuristic approaches 1 and 2 in finding minimum-time low-thrust orbit transfers between either two coplanar or two noncoplanar Earth orbits. Approach 2 proves to be superior in terms of both computational efficiency and accuracy of the numerical results.

Low Frequency Hierarchical Cooperative Impulse Control for Gravitational Wave Detector Formation Keeping

Configuration stability is crucial for the detection accuracy of space-based gravitational wave (GW) detectors. This paper proposes a low-frequency hierarchical cooperative impulse control strategy and a high-fidelity orbit optimization method to achieve a formation of GW detectors with high detection performance. The control strategy employs a hierarchical structure to divide the configuration control into position and shape layers. In the upper layer, the position layer, a state transition tensor method is employed to analyze the sensitivity and feasible range of the formation center position on the configuration stability. In the lower layer, the shape layer, a novel consistency protocol cooperatively uses the states of all individuals in the formation to determine the control expectations. The constraint on formation position is relaxed to reduce the number of impulses, achieving a low-frequency impulse control. The optimization method, characterized by a careful selection of the optimization variables and a design of adaptive model continuation from a low-fidelity model to a high-fidelity model, is proposed to reduce the problem-solving difficulty. The proposed strategy and method are applied to the Laser Interferometer Space Antenna (LISA) mission, and the results demonstrate that the configuration stability is effectively enhanced with several low-frequency impulses.

Near-Optimal Feedback Guidance for Low-Thrust Earth Orbit Transfers

This research describes a near-optimal feedback guidance, based on nonlinear orbit control, for low-thrust Earth orbit transfers. Lyapunov stability theory leads to proving that although several equilibria exist, only the desired operational conditions are associated with a stable equilibrium. This ensures quasi-global asymptotic convergence toward the desired final orbit. The dynamical model includes the effect of eclipsing on the available thrust, as well as all the relevant orbit perturbations, such as several harmonics of the geopotential, solar radiation pressure, aerodynamic drag, and gravitational attraction due to the Sun and the Moon. Near-optimality of the feedback guidance comes from careful selection of the control gains. They are identified in two steps. Step (a) is an extensive table search in which the gains are changed in a large interval. Step (b) uses a numerical optimization algorithm that refines the gains found in (a), while minimizing the time of flight. For the numerical simulations, two scenarios are defined: (i) nominal conditions and (ii) nonnominal conditions, which arise from orbit injection errors and stochastic failures of the propulsion system. For case (i), gain optimization leads to obtaining numerical results very close to those corresponding to a known optimal orbit transfer with eclipse arcs. Moreover, for case (ii), extensive Monte Carlo simulations demonstrate that the nonlinear feedback guidance at hand is effective in driving a spacecraft from a low Earth orbit to a geostationary orbit, also in the presence of nonnominal flight conditions.

Resonance selection and path planning for noncoplanar transfers via multiple gravity assists

Trajectory optimization of orbit transfers via multiple gravity assists is studied to generate the time-optimal trajectory for a large-scale velocity change. The optimal trajectory is considered as a combination of transfers between different resonance orbits, and an efficient algorithm for checking the feasibility and evaluating the flight time between two neighboring resonance orbits is given. Then, a mixed-encoding optimization model is proposed to select the optimal resonance orbits and plan the path through them. The transfer from a zero-inclination orbit to a polar orbit in the Jupiter system is simulated and the optimal trajectories via tens of GAs are obtained. The results show the efficiency of the optimization process and the practicability for mission analysis and trajectory design when the third body is small and the velocity change via a single gravity assist is limited.

Natural determinant reference functional theory.

The natural determinant reference (NDR) or principal natural determinant is the Slater determinant comprised of the N most strongly occupied natural orbitals of an N-electron state of interest. Unlike the Kohn-Sham (KS) determinant, which yields the exact ground-state density, the NDR only yields the best idempotent approximation to the interacting one-particle reduced density matrix, but it is well-defined in common atom-centered basis sets and is representation-invariant. We show that the under-determination problem of prior attempts to define a ground-state energy functional of the NDR is overcome in a grand-canonical ensemble framework at the zero-temperature limit. The resulting grand potential functional of the NDR ensemble affords the variational determination of the ground state energy, its NDR (ensemble), and select ionization potentials and electron affinities. The NDR functional theory can be viewed as an "exactification" of orbital optimization and empirical generalized KS methods. NDR functionals depending on the noninteracting Hamiltonian do not require troublesome KS-inversion or optimized effective potentials.

Spectral Shifted Stabilized Continuation for Indirect Optimal Control

Continuation methods provide a solution to the initial guess problem that numerical root solvers and shooting methods often face by iteratively transforming an auxiliary solution into a desired solution through differential corrections. While seemingly straightforward, designing an automated continuation strategy that starts at the auxiliary problem and successfully terminates at the desired problem with minimal user intervention is often challenging especially for optimal trajectory-planning problems with nonlinear motion models subject to state/path and control constraints. One scenario where the auxiliary problem does not connect to the desired problem occurs when the intermediate problems are ill posed (i.e., infeasible). This paper presents a two-layered Jacobian conditioned stabilized continuation algorithm that circumvents these infeasible zones along a user-defined continuation path with little designer intervention. The efficacy of this approach is evaluated in the context of several prototype problems including quadratic root-solving, optimal path planning with a Dubins model, an optimal orbit transfer problem, and an optimal high-speed vehicle trajectory generation problem.

Orbital optimisation in xTC transcorrelated methods.

We present a combination of the bi-orthogonal orbital optimisation framework with the recently introduced xTC version of transcorrelation. This allows us to implement non-iterative perturbation based methods on top of the transcorrelated Hamiltonian. Additionally, the orbital optimisation influences results of other truncated methods, such as the distinguishable cluster with singles and doubles. The accuracy of these methods in comparison to standard xTC methods is demonstrated, and the advantages and disadvantages of the orbital optimisation are discussed.