Related papers: Orbital Optimization in Selected Configuration Int…
Stochastic orbital techniques offer reduced computational scaling and memory requirements to describe ground and excited states at the cost of introducing controlled statistical errors. Such techniques often rely on two basic operations,…
Fermi-L\"owdin orbital self-interaction-correction (FLOSIC) method uses symmetric orthogonalized Fermi orbitals as localized orbitals in one-electron SIC schemes. In FLOSIC, a set of Fermi orbital descriptors (FOD) that define the FLOs is…
We present an efficient transcription method for highly oscillatory optimal control problems. For these problems, the optimal state trajectory consists of fast oscillations that change slowly over the time horizon. Out of a large number of…
In the Noisy Intermediate-Scale Quantum (NISQ) era, solving the electronic structure problem from chemistry is considered as the "killer application" for near-term quantum devices. In spite of the success of variational hybrid…
Automated active space selection is arguably one of the most challenging and essential aspects of multiconfigurational methods. In this work we propose an effective quantum information-assisted complete active space optimization (QICAS)…
The optimal transport (OT) map offers the most economical way to transfer one probability measure distribution to another. Classical OT theory does not involve a discussion of preserving topological connections and orientations in…
We study the spatiotemporal Bloch states of a high-frequency driven two-component Bose-Einstein condensate (BEC) with spin-orbit coupling (SOC) in an optical lattice. By adopting the rotating-wave approximation (RWA) and applying an exact…
Recently several methods were proposed for sparse optimization which make careful use of second-order information [10, 28, 16, 3] to improve local convergence rates. These methods construct a composite quadratic approximation using Hessian…
We formulate statistical-mechanical inverse methods in order to determine optimized interparticle interactions that spontaneously produce target many-particle configurations. Motivated by advances that give experimentalists greater and…
In this paper we present a computational procedure that utilizes real-space grids to obtain high precision approximations of electrostatically confined few-electron states such as those that arise in gated semiconductor quantum dots. We use…
Transmit optimization and resource allocation for wireless cooperative networks with channel state information (CSI) uncertainty are important but challenging problems in terms of both the uncertainty modeling and performance op-…
Contact-implicit trajectory optimization (CITO) is an effective method to plan complex trajectories for various contact-rich systems including manipulation and locomotion. CITO formulates a mathematical program with complementarity…
In this paper, we study the nuclear gradients of heat bath configuration interaction self-consistent field (HCISCF) wave functions and use them to optimize molecular geometries for various molecules. We show that the HCISCF nuclear…
In atomic, molecular, and nuclear physics, the method of complex coordinate rotation is a widely used theoretical tool for studying resonant states. Here, we propose a novel implementation of this method based on the gradient optimization…
In first-principles calculations, hybrid functional is often used to improve accuracy from local exchange correlation functionals. A drawback is that evaluating the hybrid functional needs significantly more computing effort. When…
While quantum devices rely on interactions between constituent subsystems and with their environment to operate, native interactions alone often fail to deliver targeted performance. Coherent pulsed control provides the ability to tailor…
In quantum chemistry, self-consistent field (SCF) algorithms define a nonlinear optimization problem, with both continuous and discrete components. In this work, we derive Hartree-Fock-inspired SCF algorithms that can be exactly written as…
In this work we introduce a new class of gradient-free global optimization methods based on a binary interaction dynamics governed by a Boltzmann type equation. In each interaction the particles act taking into account both the best…
The efficiency of the recently proposed iCIPT2 [iterative configuration interaction (iCI) with selection and second-order perturbation theory (PT2); J. Chem. Theory Comput. 16, 2296 (2020)] for strongly correlated electrons is further…
The optimization of fuel-optimal low-thrust collision avoidance maneuvers (CAMs) in scenarios involving multiple encounters between spacecraft is addressed. The optimization's objective is the minimization of the total fuel consumption…