Related papers: QDB: a new database of plasma chemistries and reac…
At the core of some of the most important problems in plasma physics -- from controlled nuclear fusion to the acceleration of cosmic rays -- is the challenge to describe nonlinear, multi-scale plasma dynamics. The development of reduced…
Atomically thin two-dimensional (2D) materials are ideal hosts of quantum defects as they offer easier control, manipulation and read-out of defect states compared to bulk systems. Here we introduce the Quantum Point Defect (QPOD) database…
The flow matching has rapidly become a dominant paradigm in classical generative modeling, offering an efficient way to interpolate between two complex distributions. We extend this idea to the quantum realm and introduce the Quantum Flow…
The discovery and characterization of hot and dense QCD matter, known as Quark Gluon Plasma (QGP), remains the most international collaborative effort and synergy between theorists and experimentalists in modern nuclear physics to date. The…
Nonlinear Optical Spectroscopy is a well-developed field with theoretical and experimental advances that have aided multiple fields including chemistry, biology and physics. However, accurate quantum dynamical simulations based on model…
Evaluating the performance of scientific data processing systems is a difficult task considering the plethora of application-specific solutions available in this landscape and the lack of a generally-accepted benchmark. The dual structure…
Modeling of turbulent combustion system requires modeling the underlying chemistry and the turbulent flow. Solving both systems simultaneously is computationally prohibitive. Instead, given the difference in scales at which the two…
Databases are an essential component of modern computing infrastructures and allow efficient manipulation of inherently structured data. The structure depends on the type and relationships of the individual data elements and on the access…
In strong electromagnetic fields, unique plasma phenomena and applications emerge, whose description requires recently developed theories and simulations [Y. Shi, Ph.D. thesis, Princeton University (2018)]. In the classical regime, to…
The vision of $\Upsilon$-DB introduces deterministic scientific hypotheses as a kind of uncertain and probabilistic data, and opens some key technical challenges for enabling data-driven hypothesis management and analytics. The…
Methods of computational quantum chemistry provide accurate approximations of molecular properties crucial for computer-aided drug discovery and other areas of chemical science. However, high computational complexity limits the scalability…
We describe our efforts of the past few years to create a large set of more than 500 highly-accurate vertical excitation energies of various natures ($\pi \to \pi^*$, $n \to \pi^*$, double excitation, Rydberg, singlet, doublet, triplet,…
Question Answering (QA) effectively evaluates language models' reasoning and knowledge depth. While QA datasets are plentiful in areas like general domain and biomedicine, academic chemistry is less explored. Chemical QA plays a crucial…
Leadership computing facilities around the world support cutting-edge scientific research across a broad spectrum of disciplines including understanding climate change, combating opioid addiction, or simulating the decay of a neutron. While…
Simulating complex physical systems is crucial for understanding and predicting phenomena across diverse fields, such as fluid dynamics and heat transfer, as well as plasma physics and structural mechanics. Traditional approaches rely on…
The emerging discipline of Computational Science is concerned with using computers to simulate or solve scientific problems. These problems span the natural, political, and social sciences. The discipline has exploded over the past decade…
Quantum information, a field in which great advances have been made in the past decades, now presents opportunities for chemistry. One roadblock to progress, especially for experimental chemical science, is that new concepts and technical…
As the method to completely characterize quantum dynamical processes, quantum process tomography (QPT) is vitally important for quantum information processing and quantum control, where the faithfulness of quantum devices plays an essential…
Developing intuition about quantum information theory problems is difficult, as is verifying or ruling-out of hypothesis. We present a Matlab package intended to provide the QIT community with a new and powerful tool-set for quantum…
Sigma-profiles obtained from quantum-chemical calculations are key molecular descriptors for solvent selection, thermodynamic modeling, and data-driven molecular design. However, existing sigma-profile libraries are limited in size and…