Related papers: Optimal Orbital Selection for Full Configuration I…
This paper shows how to find lower bounds on, and sometimes solve globally, a large class of nonlinear optimal control problems with impulsive controls using semi-definite programming (SDP). This is done by relaxing an optimal control…
Semilocal density-functional approximations (DFAs), including the state-of-the-art SCAN functional, are plagued by the self-interaction error (SIE). While this error is explicitly defined only for one-electron systems, it has inspired the…
We investigate the tracker configuration optimization for the Circular Electron Position Collider (CEPC), a proposed Higgs and $Z$ factory. Fixing the construction cost comparable to that of the baseline detector design and considering the…
We apply the method of Monte Carlo configuration interaction (MCCI) to calculate ground-state potential energy curves for a range of small molecules and compare the results with full configuration interaction. We show that the MCCI…
The Fermi-L\"owdin orbital (FLO) approach to the Perdew-Zunger self-interaction correction (PZ-SIC) to density functional theory (DFT) is described and an improved approach to the problem of optimizing the Fermi-orbitals in order to…
Many present and future accelerators must operate with high intensity beams when distortions induced by space charge forces are among major limiting factors. Betatron tune depression of above approximately 0.1 per cell leads to significant…
A recent modification of the Perdew-Zunger self-interaction-correction (SIC) to the density-functional formalism (Pederson, Ruzsinszky, Perdew) has provided a framework for explicitly restoring unitary invariance to the expression for the…
A new approach is presented for the problem of optimal impulsive rendezvous of a spacecraft in an inertial frame near a circular orbit in a Newtonian gravitational field. The total characteristic velocity to be minimized is replaced by a…
Many modern and most future accelerators rely on precise configuration of lattice and trajectory. The Integrable Optics Test Accelerator (IOTA) at Fermilab that is coming to final stages of construction will be used to test advanced…
Efficient performance of a number of engineering systems is achieved through different modes of operation - yielding systems described as "hybrid", containing both real-valued and discrete decision variables. Prominent examples of such…
In this paper, the CONFIG algorithm, a simple and provably efficient constrained global optimization algorithm, is applied to optimize the closed-loop control performance of an unknown system with unmodeled constraints. Existing Gaussian…
We address the problem of optimizing the performance of a dynamic system while satisfying hard safety constraints at all times. Implementing an optimal control solution is limited by the computational cost required to derive it in real…
An adaptation of the full configuration interaction quantum Monte Carlo (FCIQMC) method is presented, for correlated electron problems containing heavy elements and the presence of significant relativistic effects. The modified algorithm…
The so-called fast inertial relaxation engine is a first-order method for unconstrained smooth optimization problems. It updates the search direction by a linear combination of the past search direction, the current gradient and the…
The development of ultra-low emittance storage rings, such as the e+/e- Future Circular Collider (FCC-ee) with a circumference of about 90 km, aims to achieve unprecedented luminosity and beam size. One significant challenge is correcting…
A zero-area four-blade perfect crystal neutron interferometer (NI) possess a decoherence-free subspace (DFS) for low-frequency mechanical vibrations and thus is easier to site. %has the potential to broaden the application of crystal-based…
Quantum Selected Configuration Interaction (QSCI) methods (also known as Sample-based Quantum Diagonalization, SQD) have emerged as promising near-term approaches to solving the electronic Schr{\"o}dinger equation with quantum computers. In…
We consider the high-resolution seismic imaging method called full-waveform inversion (FWI). FWI is a data fitting method aimed at inverting for subsurface mechanical parameters. Despite the large adoption of FWI by the academic and…
We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we…
Basis set incompleteness error (BSIE) is a common source of error in quantum chemistry (QC) calculations, but it has not been comprehensively studied in fixed-node Diffusion Monte Carlo (FN-DMC) calculations. FN-DMC, being a projection…