相关论文: The FHI-aims Code: All-electron, ab initio materia…
An extremely scalable linear-algebraic algorithm was developed for quantum material simulation (electronic state calculation) with 10$^8$ atoms or 100-nm-scale materials. The mathematical foundation is generalized shifted linear equations…
Conventional computers are ill suited to run CA models, and so discourage their development. By creating a hardware platform that makes a broad range of new CA algorithms practical for real applications, we hope to whet the appetite of…
Physics-informed machine learning holds great promise for solving differential equations, yet existing methods struggle with highly oscillatory, multiscale, or singularly perturbed PDEs due to spectral bias, costly backpropagation, and…
Quantum technologies aim to assemble devices whose operation is controlled by the quantum state of individual atoms. Achieving this level of control in a practical, scalable design remains, however, a major obstacle to mass societal…
The practical benefits of hybrid quantum information processing hardware that contains continuous-variable objects (bosonic modes such as mechanical or electromagnetic oscillators) in addition to traditional (discrete-variable) qubits have…
Quantum technologies such as communications, computing, and sensing offer vast opportunities for advanced research and development. While an open-source ethos currently exists within some quantum technologies, especially in quantum computer…
We present a computer program and underlying model to calculate the electric susceptibility of a gas, which is essential to predict its absorptive and dispersive properties. Our program focusses on alkali-metal vapours where we use a matrix…
Quantum computers have the potential to provide an advantage over classical computers in a number of areas. Numerous metrics to benchmark the performance of quantum computers, ranging from their individual hardware components to entire…
ScopeSim is a flexible multipurpose instrument data simulation framework built in Python. It enables both raw and reduced observation data to be simulated for a wide range of telescopes and instruments quickly and efficiently on a personal…
We present Qibo, a new open-source software for fast evaluation of quantum circuits and adiabatic evolution which takes full advantage of hardware accelerators. The growing interest in quantum computing and the recent developments of…
This document summarizes the main concepts of the finite element (FE) theory and constitutive relations as implemented in the open-source code phase-field multiphysics materials simulator PHIMATS https://github.com/ahcomat/PHIMATS. PHIMATS…
We report the development of a user-friendly nano-visualization software program which can acquaint high-school students with nanotechnology. The visual introduction to atoms and molecules, which are the building blocks of this technology,…
The given paper considered a generalized model representation of the software system "Instrumental complex for ontological engineering purpose". Represented complete software system development process. Developed relevant formal models of…
OpenFMO framework, an open-source software (OSS) platform for Fragment Molecular Orbital (FMO) method, is extended to multi-physics simulations (MPS). After reviewing the several FMO implementations on distributed computer environments, the…
Quantum machine learning algorithms have emerged to be a promising alternative to their classical counterparts as they leverage the power of quantum computers. Such algorithms have been developed to solve problems like electronic structure…
We present a user-friendly software for photonic analog quantum computing with an installable MATLAB package and the graphical user interface (GUI) that allows for convenient operation without requiring programming skills. Arbitrary…
Quantum computing is a highly abstract scientific discipline, which, however, is expected to have great practical relevance in future information technology. This forces educators to seek new methods to teach quantum computing for students…
We present Fiend - a simulation package for three-dimensional single-particle time-dependent Schr\"odinger equation for cylindrically symmetric systems. Fiend has been designed for the simulation of electron dynamics under inhomogeneus…
The development of tailored materials for specific applications is an active field of research in chemistry, material science and drug discovery. The number of possible molecules that can be obtained from a set of atomic species grow…
Electronic circular dichroism is an important optical phenomenon offering insights into chiral molecular materials. On the other hand, metal-organic frameworks (MOFs) are a novel group of crystalline porous thin-film materials that provide…