相关论文: $\mathbb{i}$CAS: Imposed Automatic Selection and L…

We investigate configuration-interaction (CI) calculations on a basis of molecular orbitals generated by preliminary density-functional theory (DFT) calculations. We use this CI/DFT framework to improve the modeling of core-excited states…

We have verified a mechanism for Raman excitation of atoms through continuum levels previously obtained by quantum optimal control using the multi-configurational time-dependent Hartree-Fock (MCTDHF) method. For the optimal control, which…

An efficient machine-learning-based method combined with a conventional local optimization technique has been proposed for exploring local energy minima of interstitial species in a crystal. In the proposed method, an effective initial…

Our topic is the use of machine learning to improve software by making choices which do not compromise the correctness of the output, but do affect the time taken to produce such output. We are particularly concerned with computer algebra…

The Convected Scheme (CS) is a `forward-trajectory' semi-Lagrangian method for solution of transport equations, which has been most often applied to the kinetic description of plasmas and rarefied neutral gases. In its simplest form, the CS…

Achieving fully autonomous exploration and navigation remains a critical challenge in robotics, requiring integrated solutions for localisation, mapping, decision-making and motion planning. Existing approaches either rely on strict…

A class of preconditioners is introduced to enhance geometry optimisation and transition state search of molecular systems. We start from the Hessian of molecular mechanical terms, decompose it and retain only its positive definite part to…

FHI-aims is a quantum mechanics software package based on numeric atom-centered orbitals (NAOs) with broad capabilities for all-electron electronic-structure calculations and ab initio molecular dynamics. It also connects to workflows for…

Starting from the structure of the (TTM-TTP)I_3 molecular-based material, we examine the characteristics of frontier molecular orbitals using ab initio (CASSCF/CASPT2) configurations interaction calculations. It is shown that the…

A Collaborative Artificial Intelligence System (CAIS) is a cyber-physical system that learns actions in collaboration with humans in a shared environment to achieve a common goal. In particular, a CAIS is equipped with an AI model to…

In this paper, we propose an optimization based SLAM approach to simultaneously optimize the robot trajectory and the occupancy map using 2D laser scans (and odometry) information. The key novelty is that the robot poses and the occupancy…

Phase selection in Ti-Zr-Hf-Al high-entropy alloys was investigated by in-situ high-energy X$-$ray diffraction, single-crystal X$-$ray diffraction, and density-functional theory based electronic-structure methods that address disorder and…

Compact representations of fermionic Hamiltonians are necessary to perform calculations on quantum computers that lack error-correction. A fermionic system is typically defined within a subspace of fixed particle number and spin while…

Astronomical adaptive optics (AO) is a critical approach to enable ground-based diffraction-limited imaging and high contrast science, with the potential to enable habitable exoplanet imaging on future extremely large telescopes. However,…

Accurate and efficient localization with conveniently-established map is the fundamental requirement for mobile robot operation in warehouse environments. An accurate AprilTag map can be conveniently established with the help of LiDAR-based…

Low Earth Orbit Satellite Networks (LSNs) are integral to supporting a broad range of modern applications, which are typically modeled as Service Function Chains (SFCs). Each SFC is composed of Virtual Network Functions (VNFs), where each…

Modular reconfigurable manipulators enable quick adaptation and versatility to address different application environments and tailor to the specific requirements of the tasks. Task performance significantly depends on the manipulator's…

This paper is in the form of an essay. It defines fractal tops and code space structures associated with set-attractors of hyperbolic iterated function systems (IFSs). The fractal top of an IFS is associated with a certain shift invariant…

Covalent-organic frameworks (COFs) are intriguing platforms for designing functional molecular materials. Here, we present a computational study based on van der Waals dispersion-corrected hybrid density functional theory (DFT-D) to design…

Anticipating the low energy arrangements of atoms in space is an indispensable scientific task. Modern stochastic approaches to searching for these configurations depend on the optimisation of structures to nearby local minima in the energy…