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Gaining insights from realistic dynamical models of biochemical systems can be challenging given their large number of state variables. Model reduction techniques can mitigate this by decreasing complexity by mapping the model onto a…
Emotion recognition in conversations (ERC) is a rapidly evolving task within the natural language processing community, which aims to detect the emotions expressed by speakers during a conversation. Recently, a growing number of ERC methods…
Parallel computing is omnipresent in today's scientific computer landscape, starting at multicore processors in desktop computers up to massively parallel clusters. While domain decomposition methods have a long tradition in computational…
This paper addresses the challenges of solving the quantum many-body problem, particularly within nuclear physics, through the configuration interaction (CI) method. Large-scale shell model calculations often become computationally…
We develop an efficient parallel multiscale method that bridges the atomistic and mesoscale regimes, from nanometer to micron and beyond, via concurrent coupling of atomistic simulation and mesoscopic dynamics. In particular, we combine an…
Conformal symmetry provides a systematic approximation to QCD in both its perturbative and nonperturbative domains. One can use the AdS/CFT correspondence between Anti-de Sitter space and conformal gauge theories to obtain an analytically…
In the self-consistent continuum solvation (SCCS) approach ($\textit{J. Chem. Phys.}$ 136, 064102 (2012)), the analytical expressions of the local solute-solvent interface functions determine the interface function and dielectric function…
The past years have witnessed impressive advances in electronic structure calculation, especially in the complexity and size of the systems studied, as well as in computation time. Linear scaling methods based on empirical tight-binding…
Surface-subsurface flow models for hydrological applications solve a coupled multiphysics problem. This usually consists of some form of the Richards and shallow water equations. A typical setup couples these two nonlinear partial…
Efficient methods for large-scale security constrained unit commitment (SCUC) problems have long been an important research topic and a challenge especially in market clearing computation. For large-scale SCUC, the Lagrangian relaxation…
An efficient perturbational treatment of spin-orbit coupling within the framework of high-level multi-reference techniques has been implemented in the most recent version of the COLUMBUS quantum chemistry package, extending the existing…
We propose a nonlinear model predictive control (NMPC) framework based on a direct optimal control method that ensures continuous-time constraint satisfaction and accurate evaluation of the running cost, without compromising computational…
This work presents a novel method for fitting superquadrics to point clouds under the contamination of noise and outliers, which has many applications for shape modeling across diverse fields. Unlike prior approaches that either exclusively…
We present the formulation and implementation of the Integral-Screened Configuration-Interaction method (ISCI). The ISCI is a minimal-operational count integral-driven direct Configuration-Interaction (CI) method with a simple and rigorous…
Accurate yet efficient modeling of chemical systems with pronounced static correlation in their excited states remains a significant challenge in quantum chemistry, as most electronic structure methods that can adequately capture static…
Coupled atomistic-continuum methods can describe large domains and model dynamic material behavior for a much lower computational cost than traditional atomistic techniques. However, these multiscale frameworks suffer from wave reflections…
We investigate the quantum phases of hard-core bosonic atoms in an extended Hubbard model where particles interact via soft-shoulder potentials in one dimension. Using a combination of field-theoretical methods and strong-coupling…
A major challenge in the molecular simulation of electric double layer capacitors (EDLCs) is the choice of an appropriate model for the electrode. Typically, in such simulations the electrode surface is modeled using a uniform fixed charge…
Spatially-coupled (SC) codes, known for their threshold saturation phenomenon and low-latency windowed decoding algorithms, are ideal for streaming applications and data storage systems. SC codes are constructed by partitioning an…
Model generalization ability upon incrementally acquiring dynamically updating knowledge from sequentially arriving tasks is crucial to tackle the sensitivity-stability dilemma in Continual Learning (CL). Weight loss landscape sharpness…