Related papers: Forte: A Suite of Advanced Multireference Quantum …
This chapter concerns with the recent development of a new DFT methodology for accurate, reliable prediction of many-electron systems. Background, need for such a scheme, major difficulties encountered, as well as their potential remedies…
We introduce ninfty, a header-only C++ library distributed under an MIT Open Source License designed for the study of enumeration problems arising in homotopical combinatorics. The ninfty repository moreover contains a folder with data…
This paper describes a stand-alone, no-frills tool supporting the analysis of (labelled) place/transition Petri nets and the synthesis of labelled transition systems into Petri nets. It is implemented as a collection of independent,…
Trinity-RFT is a general-purpose, unified and easy-to-use framework designed for reinforcement fine-tuning (RFT) of large language models. It is built with a modular and decoupled design, consisting of (1) an RFT-core that unifies and…
Research progress in quantum computing has, thus far, focused on a narrow set of application domains. Expanding the suite of quantum application domains is vital for the discovery of new software toolchains and architectural abstractions.…
On behalf of the development team, I review the capabilities of the BAGEL program package in this article. BAGEL is a newly-developed full-fledged program package for electronic-structure computation in quantum chemistry, which is released…
ML4Chem is an open-source machine learning library for chemistry and materials science. It provides an extendable platform to develop and deploy machine learning models and pipelines and is targeted to the non-expert and expert users.…
Recent advances in computational materials science present novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds and metastable structures, electronic structure, surface, and…
We present a new library designed to provide a simple and straightforward way to implement QM/AMOEBA and other polarizable QM/MM methods based on induced point dipoles. The library, herein referred to as OpenMMPol, is free and open-sourced…
With a growing interest in quantum technology globally, there is an increasing need for accessing relevant physical systems for education and research. In this paper we introduce a commercially available on-site quantum computer utilizing…
The FFT of three-dimensional (3D) input data is an important computational kernel of numerical simulations and is widely used in High Performance Computing (HPC) codes running on a large number of processors. Performance of many scientific…
Analysis of the retrieval architecture of the highly influential UNIX file system (\cite{Ritchie}\cite{multicsfs}) provides insight into design methods, constraints, and possible alternatives. The basic architecture can be understood in…
The properties of electrons in matter are of fundamental importance. They give rise to virtually all molecular and material properties and determine the physics at play in objects ranging from semiconductor devices to the interior of giant…
Few-shot relation extraction (FSRE) is of great importance in long-tail distribution problem, especially in special domain with low-resource data. Most existing FSRE algorithms fail to accurately classify the relations merely based on the…
Given the growing number of patents filed in multiple countries, users are interested in retrieving patents across languages. We propose a multi-lingual patent retrieval system, which translates a user query into the target language,…
Coupling separately developed codes offers an attractive method for increasing the accuracy and fidelity of the computational models. Examples include the earth sciences and fusion integrated modeling. This paper describes the Framework…
Quantum-chemical subsystem and embedding methods require complex workflows that may involve multiple quantum-chemical program packages. Moreover, such workflows require the exchange of voluminous data that goes beyond simple quantities such…
Quantum Computing promises accelerated simulation of certain classes of problems, in particular in plasma physics. Given the nascent interest in applying quantum computing techniques to study plasma systems, a compendium of the relevant…
While the success of density functional theory (DFT) has led to its use in a wide variety of fields such as physics, chemistry, materials science and biochemistry, it has long been recognised that conventional methods are very inefficient…
We introduce \textsc{qcmath}, a user-friendly quantum chemistry software tailored for electronic structure calculations, implemented using the Wolfram Mathematica language and available at \url{https://github.com/LCPQ/qcmath}. This…