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Unitary Coupled Cluster (UCC) theory is a promising variational method for electronic structure calculations, especially for strongly correlated systems and quantum computers. However, its practical application is limited by the steep…
For many decades, quantum chemical method development has been dominated by algorithms which involve increasingly complex series of tensor contractions over one-electron orbital spaces. Procedures for their derivation and implementation…
Despite the conceptual simplicity of sequential consistency (SC), the semantics of SC atomic operations and fences in the C11 and OpenCL memory models is subtle, leading to convoluted prose descriptions that translate to complex axiomatic…
The design and optimization of cryogenic propellant storage tanks for NASA's future space missions require fast and accurate predictions of long-term fluid behaviors. Computational fluid dynamics (CFD) techniques are high-fidelity but…
This paper investigates the collaboration of multiple connected and automated vehicles (CAVs) in different scenarios. In general, the collaboration of CAVs can be formulated as a nonlinear and nonconvex model predictive control (MPC)…
We present an extension of the pair coupled cluster doubles (p-CCD) method to quasiparticles and apply it to the attractive pairing Hamiltonian. Near the transition point where number symmetry gets spontaneously broken, the proposed…
Self-consistency (SC) is a widely used test-time inference technique for improving performance in chain-of-thought reasoning. It involves generating multiple responses, or samples from a large language model (LLM) and selecting the most…
Constant potential method molecular dynamics simulation (CPM MD) enables the accurate modelling of atomistic electrode charges when studying the electrode-electrolyte interface at the nanoscale. Here we extend the theoretical framework of…
Due to the rapid growth of smart agents such as weakly connected computational nodes and sensors, developing decentralized algorithms that can perform computations on local agents becomes a major research direction. This paper considers the…
A unitary coupled-cluster (UCC) form for the wavefunction in the variational quantum eigensolver has been suggested as a systematic way to go beyond the mean-field approximation and include electron correlation in solving quantum chemistry…
Existing beam contact formulations can be categorized in point contact models that consider a discrete contact force at the closest point of the beams, and line contact models that assume distributed contact forces. In this work, it will be…
Computing strongly connected components (SCC) is a fundamental problems in graph processing. As today's real-world graphs are getting larger and larger, parallel SCC is increasingly important. SCC is challenging in the parallel setting and…
This paper presents a novel sharp front-tracking method designed to address limitations in classical front-tracking approaches, specifically their reliance on smooth interpolation kernels and extended stencils for coupling the front and…
We introduce the pCI software package for high-precision atomic structure calculations. The standard method of calculation is based on the configuration interaction (CI) method to describe valence correlations, but can be extended to attain…
Reliable uncertainty quantification is essential for deploying machine learning systems in high-stakes domains. Conformal prediction provides distribution-free coverage guarantees but often produces overly large prediction sets, limiting…
Benchmarking the hundreds of functional connectivity (FC) modeling methods on large-scale fMRI datasets is critical for reproducible neuroscience. However, the combinatorial explosion of model-data pairings makes exhaustive evaluation…
We introduce a large-scale benchmark for broad- and narrow-phase continuous collision detection (CCD) over linearized trajectories with exact time of impacts and use it to evaluate the accuracy, correctness, and efficiency of 13…
Despite decades of research, creating accurate, robust, and efficient lattice Boltzmann methods (LBM) on non-uniform grids with seamless GPU acceleration remains challenging. This work introduces a novel strategy to address this challenge…
Science and engineering problems fall in the category of complex conceptual problems that require specific conceptual information (CI) like math/logic -related know-how, process information, or engineering guidelines to solve them. Large…
Finite element methods based on cut-cells are becoming increasingly popular because of their advantages over formulations based on body-fitted meshes for problems with moving interfaces. In such methods, the cells (or elements) which are…