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Python has become the de facto language for scientific computing. Programming in Python is highly productive, mainly due to its rich science-oriented software ecosystem built around the NumPy module. As a result, the demand for Python…
Python has become the prime language for application development in the Data Science and Machine Learning domains. However, data scientists are not necessarily experienced programmers. While Python lets them quickly implement their…
Large language models (LLMs) have become a dominant and important tool for NLP researchers in a wide range of tasks. Today, many researchers use LLMs in synthetic data generation, task evaluation, fine-tuning, distillation, and other…
Density functional theory (DFT) stands as a cornerstone method in computational quantum chemistry and materials science due to its remarkable versatility and scalability. Yet, it suffers from limitations in accuracy, particularly when…
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Python data science libraries such as Pandas and NumPy have recently gained immense popularity. Although these libraries are feature-rich and easy to use, their scalability limitations require more robust computational resources. In this…
Computer simulation has become one of the most important tools in scientific research in many disciplines. Benefiting from the dynamical trajectories regulated by versatile interatomic interactions, various material properties can be…
The use of Python is noticeably growing among the scientific community, and Astronomy is not an exception. The power of Python consists of being an extremely versatile high-level language, easy to program that combines both traditional…
An overview of the Conquest linear scaling density functional theory (DFT) code is given, focussing particularly on the scaling behaviour on modern high- performance computing (HPC) platforms. We demonstrate that essentially perfect linear…
The usage of the high-level scripting language Python has enabled new mechanisms for data interrogation, discovery and visualization of scientific data. We present yt, an open source, community-developed astrophysical analysis and…
In recent years, there has been increasing interest in network diffusion models and related problems. The most popular of these are the independent cascade and linear threshold models. Much of the recent experimental work done on these…
Density Functional Theory calculations traditionally suffer from an inherent cubic scaling with respect to the size of the system, making big calculations extremely expensive. This cubic scaling can be avoided by the use of so-called linear…
Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first principles in physics, chemistry and materials science. Continuing development of new methods is necessary for accurate…
We present a basic high-level structures used for developing quantum programming languages. The presented structures are commonly used in many existing quantum programming languages and we use quantum pseudo-code based on QCL quantum…
Scientific computation is a discipline that combines numerical analysis, physical understanding, algorithm development, and structured programming. Several yottacycles per year on the world's largest computers are spent simulating problems…
Discrete Fourier Transform (DFT) libraries are one of the most critical software components for scientific computing. Inspired by FFTW, a widely used library for DFT HPC calculations, we apply compiler technologies for the development of…
Computational chemistry has become an indispensable tool for generating data and insights, pervading all branches of experimental chemistry. Its most central concept is the potential energy hypersurface, key to all chemistry and materials…
A large amount of data is produced every second from modern information systems such as mobile devices, the world wide web, Internet of Things, social media, etc. Analysis and mining of this massive data requires a lot of advanced tools and…
Density-functional theory (DFT) has revolutionized computer simulations in chemistry and material science. A faithful implementation of the theory requires self-consistent calculations. However, this effort involves repeatedly diagonalizing…
We present PyCDFT, a Python package to compute diabatic states using constrained density functional theory (CDFT). PyCDFT provides an object-oriented, customizable implementation of CDFT, and allows for both single-point…