相关论文: $\mathbb{i}$CAS: Imposed Automatic Selection and L…
The cost of simulating quantum many-body systems - on classical or quantum hardware - scales with the number of variational parameters, so progress at fixed computational budget hinges on more parameter-efficient ans\"atze. Configuration…
Integrated Communications and Sensing (ICS) has recently emerged as an enabling technology for ubiquitous sensing and IoT applications. For ICS application to Autonomous Vehicles (AVs), optimizing the waveform structure is one of the most…
The analysis of spatial data from biological imaging technology, such as imaging mass spectrometry (IMS) or imaging mass cytometry (IMC), is challenging because of a competitive sampling process which convolves signals from molecules in a…
Bonding in the C$_2$ molecule is investigated with CAS(8,8) wave functions using canonical MOs. In a subsequent step, orthogonal atomic orbitals are constructed by localizing the CASSCF MOs on the two carbon atoms with an orthogonal…
Modern soil mapping is characterised by the need to interpolate samples of geostatistical response observations and the availability of relatively large numbers of environmental characteristics for consideration as covariates to aid this…
We present a new, deterministic, distributed MAP estimation algorithm for Markov Random Fields called Local Highest Confidence First (Local HCF). The algorithm has been applied to segmentation problems in computer vision and its performance…
Covalent organic frameworks (COFs) are promising adsorbents for gas adsorption and separation, while identifying the optimal structures among their vast design space requires efficient high-throughput screening. Conventional…
Despite the great success Kohn-Sham density functional theory (KS-DFT) has achieved, the delocalization error remains a major challenge for commonly used density functional approximations (DFAs), resulting in systematic errors in ionization…
Invariant Coordinate Selection (ICS) is a multivariate technique that relies on the simultaneous diagonalization of two scatter matrices. It serves various purposes, including its use as a dimension reduction tool prior to clustering or…
A covering array $\mathsf{CA}(N;t,k,v)$ is an $N\times k$ array with entries in $\{1, 2, \ldots , v\}$, for which every $N\times t$ subarray contains each $t$-tuple of $\{1, 2, \ldots , v\}^t$ among its rows. Covering arrays find…
We introduce a hybrid quantum-classical algorithm, the localized active space unitary selective coupled cluster singles and doubles (LAS-USCCSD) method. Derived from the localized active space unitary coupled cluster (LAS-UCCSD) method,…
Recent progress in robotic manipulation has dealt with the case of previously unknown objects in the context of relatively simple tasks, such as bin-picking. Existing methods for more constrained problems, however, such as deliberate…
In recent years, increasing aerospace safety requirements have intensified the demand for reliable structural damage detection. This work presents an Operational Modal Analysis approach for accurate modal parameter estimation, with an…
We use projector operators to correct the Kohn-Sham Hamiltonian of density functional theory (KS-DFT) so that the resulting mean-field scheme yields, in finite systems, virtual orbitals and energy gaps in better agreement with those…
We consider the problem of vision-based 6-DoF object pose estimation in the context of the notional Mars Sample Return campaign, in which a robotic arm would need to localize multiple objects of interest for low-clearance pickup and…
Fetal Magnetic Resonance Imaging (MRI) is used in prenatal diagnosis and to assess early brain development. Accurate segmentation of the different brain tissues is a vital step in several brain analysis tasks, such as cortical surface…
The number and arrangement of sensors on mobile robot dramatically influence its perception capabilities. Ensuring that sensors are mounted in a manner that enables accurate detection, localization, and mapping is essential for the success…
Complex absorbing potentials (CAPs) are artificial potentials added to electronic Hamiltonians to make the wave function of metastable electronic states square-integrable. This makes electronic-structure theory of resonances comparable to…
We present a study of fixed and partial-node approximations in Slater determinant basis sets, using full configuration interaction quantum Monte Carlo (FCIQMC) to perform sampling. Walker annihilation in the FCIQMC method allows…
A new large-scale parallel multiconfigurational self-consistent field (MCSCF) implementation in the open-source NWChem computational chemistry code is presented. The generalized active space (GAS) approach is used to partition large…