Related papers: ABACUS: An Electronic Structure Analysis Package f…
Ultrasound technology enables safe, non-invasive imaging of dynamic tissue behavior, making it a valuable tool in medicine, biomechanics, and sports science. However, accurately tracking tissue motion in B-mode ultrasound remains…
Calibration is a vital step in the development of rigorous digital models of diverse physical and chemical processes, yet one which is highly time- and labour-intensive. In this paper, we introduce a novel tool, Autonomous Calibration and…
Vehicle computing represents a fundamental shift in how autonomous vehicles are designed and deployed, transforming them from isolated transportation systems into mobile computing platforms that support both safety-critical, real-time…
Computational Argumentation in general and Argument Mining in particular are important research fields. In previous works, many of the challenges to automatically extract and to some degree reason over natural language arguments were…
Computational methods that operate on three-dimensional molecular structure have the potential to solve important questions in biology and chemistry. In particular, deep neural networks have gained significant attention, but their…
Computational acceleration of performance-metric-based materials discovery via high-throughput screening and machine learning methods is becoming widespread. Nevertheless, development and optimization of the opto-electronic properties that…
Adiabatic Quantum Computing (AQC) is a relatively new subject in the world of quantum computing, let alone Physics. Inspiration for this project has come from recent controversy around D-Wave Systems in British Columbia, Canada, who claim…
Load balancing is critical for successful large-scale high-performance computing (HPC) simulations. With modern supercomputers increasing in complexity and variability, dynamic load balancing is becoming more critical to use computational…
The non-equilibrium Green's function method combined with density functional theory (NEGF-DFT) provides a rigorous framework for simulating nanoscale electronic transport, but its computational cost scales steeply with system size. Recent…
We introduce a Gaussian approximation potential (GAP) for atomistic simulations of liquid and amorphous elemental carbon. Based on a machine-learning representation of the density-functional theory (DFT) potential-energy surface, such…
Influenced by the advances in data and computing, the scientific practice increasingly involves machine learning and artificial intelligence driven methods which requires specialized capabilities at the system-, science- and service-level…
The core structure of dislocations is critical to their mobility, cross slip, and other plastic behaviors. Atomistic simulation of the core structure is limited by the size of first-principles density functional theory (DFT) calculation and…
We developed a portable code for dissipative particle dynamics (DPD) simulations. This Fortran program named CAMUS has a couple of notable features. One is the omission of constructing the so-called neighboring particles list, providing a…
We report APW+${lo}$ (augmented plane wave plus local orbital) density functional theory (DFT) calculations of molecule systems using the domain specific SIRIUS multi-functional DFT package. Compared to other packages the additional APW and…
We present TopoTB, a software package written in the Mathematica language, designed to compute electronic structures, topological properties, and phase diagrams based on tight-binding models. TopoTB is user-friendly, with an interactive…
The computational investigation of photochemical processes often entails the calculation of excited state geometries, energies, and energy gradients. The nuclear-electronic orbital (NEO) approach treats specified nuclei, typically protons,…
A real-space formalism for density-functional perturbation theory (DFPT) is derived and applied for the computation of harmonic vibrational properties in molecules and solids. The practical implementation using numeric atom-centered…
We present SPARC: Simulation Package for Ab-initio Real-space Calculations. SPARC can perform Kohn-Sham density functional theory calculations for isolated systems such as molecules as well as extended systems such as crystals and surfaces,…
Recent quantum algorithms pertaining to electronic structure theory primarily focus on threshold-based dynamic construction of ansatz by selectively including important many-body operators. These methods can be made systematically more…
Deformable medical image registration is a crucial aspect of medical image analysis. In recent years, researchers have begun leveraging auxiliary tasks (such as supervised segmentation) to provide anatomical structure information for the…