Related papers: autoCAS: a program for fully automated multi-confi…
Complete Feynman diagram automatic computation systems are now coming of age after many years of development. They are made available to the high energy physics community through user-friendly interfaces. Theorists and experimentalists can…
Structure and function in nanoscale atomistic assemblies are tightly coupled, and every atom with its specific position and even every electron will have a decisive effect on the electronic structure, and hence, on the molecular properties.…
A reliable and user-friendly characterisation of nano-objects in a target material is presented here in the form of a software data analysis package for interpreting small-angle X-ray scattering (SAXS) patterns. When provided with data on…
Autonomous robotic surgery requires deliberation, i.e. the ability to plan and execute a task adapting to uncertain and dynamic environments. Uncertainty in the surgical domain is mainly related to the partial pre-operative knowledge about…
In order to perform automated calculations of defect and dopant properties in semiconductors and insulators, we developed a software package, Defect and Dopant ab-initio Simulation Package (DASP), which is composed of four modules for…
This paper studies complexity of recognition of classes of bounded configurations by a generalization of conventional cellular automata (CA) -- finite dynamic cellular automata (FDCA). Inspired by the CA-based models of biological and…
Cyclic cellular automata (CCA) are models of excitable media. Started from random initial conditions, they produce several different kinds of spatial structure, depending on their control parameters. We introduce new tools from information…
We give a one-dimensional quantum cellular automaton (QCA) capable of simulating all others. By this we mean that the initial configuration and the local transition rule of any one-dimensional QCA can be encoded within the initial…
Many forms of programmable matter have been proposed for various tasks. We use an abstract model of self-organizing particle systems for programmable matter which could be used for a variety of applications, including smart paint and…
We introduce a universal sparse preconditioner that accelerates geometry optimisation and saddle point search tasks that are common in the atomic scale simulation of materials. Our preconditioner is based on the neighbourhood structure and…
The Open Computing Cluster for Advanced data Manipulation (OCCAM) is a multi-purpose flexible HPC cluster designed and operated by a collaboration between the University of Torino and the Sezione di Torino of the Istituto Nazionale di…
Feature crossing captures interactions among categorical features and is useful to enhance learning from tabular data in real-world businesses. In this paper, we present AutoCross, an automatic feature crossing tool provided by 4Paradigm to…
The Kohn-Sham scheme of density functional theory is one of the most widely used methods to solve electronic structure problems for a vast variety of atomistic systems across different scientific fields. While the method is fast relative to…
In this paper, we describe general characteristics of the MathPartner computer algebra system (CAS) and Mathpar programming language thereof. MathPartner can be used for scientific and engineering calculations, as well as in high schools…
Starting from the observation that one of the most successful methods for solving the Kohn-Sham equations for periodic systems -- the plane-wave method -- is a spectral method based on eigenfunction expansion, we formulate a spectral method…
We have investigated plasma-surface interactions with molecular dynamics (MD) simulations. It, however, is high cost computation and is limited to simulations for materials of nanometer order. In order to overcome the limitation, a…
Quantum dots must be tuned precisely to provide a suitable basis for quantum computation. A scalable platform for quantum computing can only be achieved by fully automating the tuning process. One crucial step is to trap the appropriate…
We present R-matrix calculations of photoionization of molecular monomers and dimers, focusing on ammonia (NH3) and formic acid (HCOOH), utilizing configuration-interaction models including the Occupation-Restricted Multiple Active Space…
We present AutoformBot, a multi-agent system for building an Autoformalized Textbook Library At Scale (Atlas) in Lean 4. AutoformBot orchestrates thousands of LLM agents, equipped with formal verification tools, dependency-aware task…
Homogenisation empowers the efficient macroscale system level prediction of physical scenarios with intricate microscale structures. Here we develop an innovative powerful, rigorous and flexible framework for asymptotic homogenisation of…