Related papers: Taming the Virtual Space for Incremental Full Conf…
We investigate whether the natural orbitals (NOs) minimize $\lVert\Psi - \Phi\rVert^2$, where $\Psi$ is a wave function and $\Phi$ is a full configuration interaction (CI) approximation to $\Psi$ in a truncated basis. We will show that the…
Real-world black-box optimization often involves time-consuming or costly experiments and simulations. Multi-fidelity optimization (MFO) stands out as a cost-effective strategy that balances high-fidelity accuracy with computational…
We expand upon the recent semi-stochastic adaptation to full configuration interaction quantum Monte Carlo (FCIQMC). We present an alternate method for generating the deterministic space without a priori knowledge of the wave function and…
Local electronic-structure methods in quantum chemistry operate on the ability to compress electron correlations more efficiently in a basis of spatially localized molecular orbitals than in a parent set of canonical orbitals. However, many…
The formalism based on correlated basis functions and the cluster expansion technique has been recently employed to derive an effective interaction from a realistic nuclear hamiltonian. To gauge the reliability of this scheme, we perform a…
The Perdew-Zunger self-interaction correction cures many common problems associated with semilocal density functionals, but suffers from a size-extensivity problem when Kohn-Sham orbitals are used in the correction. Fermi-L\"{o}wdin-orbital…
Nuclear quantum effects such as zero-point energy and hydrogen tunnelling play a central role in many biological and chemical processes. The nuclear-electronic orbital (NEO) approach captures these effects by treating selected nuclei…
Autonomous spacecraft inspection and docking missions require controllers that can guarantee safety under thrust constraints and uncertainty. Input-constrained control barrier functions (ICCBFs) provide a framework for safety certification…
We implement and benchmark the frozen core approximation, a technique commonly adopted in electronic structure theory to reduce the computational cost by means of mathematically fixing the chemically inactive core electron states. The…
High contrast imaging of extrasolar planets and circumstellar disks requires extreme wavefront stability. Such stability can be achieved with active wavefront control (WFC). The next generation of ground- and space-based telescopes will…
A Monte Carlo method for evaluating multi-center two-electron-repulsion integrals over any type of orbitals (Slater, Sturmian, finite-range, numerical, etc.) is presented. The approach is based on a simple and universal…
This paper proposes a novel optimization framework for discrete phase shifts of a reconfigurable intelligent surface (RIS) using a coherent Ising machine (CIM). Unlike conventional methods based on iterative convex approximation or…
We develop a local correlation variant of auxiliary field quantum Monte Carlo (AFQMC) that is based on local natural orbitals (LNO-AFQMC). In LNO-AFQMC, independent AFQMC calculations are performed for each localized occupied orbital using…
Modern CNN-based object detectors focus on feature configuration during training but often ignore feature optimization during inference. In this paper, we propose a new feature optimization approach to enhance features and suppress…
Effective close-proximity human-robot interaction (CP-HRI) requires robots to be able to both efficiently perform tasks as well as adapt to human behavior and preferences. However, this ability is mediated by many, sometimes competing,…
To develop, analyze, and evolve today's highly configurable software systems, developers need deep knowledge of a system's configuration options, e.g., how options need to be set to reach certain locations, what configurations to use for…
In this paper, we present "IVO: Inverse Velocity Obstacles" an ego-centric framework that improves the real time implementation. The proposed method stems from the concept of velocity obstacle and can be applied for both single agent and…
The Configuration Interaction (CI) method using orbitals centered on the nucleus has recently been applied to calculate the interactions of positrons interacting with atoms. Computational investigations of the convergence properties of…
This paper is about generating motion plans for high degree-of-freedom systems that account for collisions along the entire body. A particular class of mathematical programs with complementarity constraints become useful in this regard.…
Doubly occupied configuration interaction (DOCI) with optimized orbitals often accurately describes strong correlations while working in a Hilbert space much smaller than that needed for full configuration interaction. However, the scaling…