Related papers: KITE: high-performance accurate modelling of elect…
Advances in high-throughput simulation (HTS) software enabled computational databases and big data to become common resources in materials science. However, while computational power is increasingly larger, software packages orchestrating…
This paper is the documentation for a numerical code for quantum transport called KNIT. The KNIT library implements a generalization of the well known recursive Green function technique for a large class of multi-terminal mesoscopic systems…
QuantumATK is an integrated set of atomic-scale modelling tools developed since 2003 by professional software engineers in collaboration with academic researchers. While different aspects and individual modules of the platform have been…
Quantum computing platforms are susceptible to quantum-specific bugs (e.g., incorrect ordering of qubits or incorrect implementation of quantum abstractions), which are difficult to detect and require specialized expertise. The field faces…
The eT program is an open-source electronic structure program with emphasis on performance and modularity. As its name suggests, the program features extensive coupled cluster capabilities, performing well compared to other electronic…
Simulating quantum imaginary-time evolution (QITE) is a major promise of quantum computation. However, the known algorithms are either probabilistic (repeat until success) with impractically small success probabilities or coherent (quantum…
Transferability estimation has emerged as an important problem in transfer learning. A transferability estimation method takes as inputs a set of pre-trained models and decides which pre-trained model can deliver the best transfer learning…
In this paper we present KiT-RT (Kinetic Transport Solver for Radiation Therapy), an open-source C++ based framework for solving kinetic equations in radiation therapy applications. The aim of this code framework is to provide a collection…
A massively parallel order-N electronic structure theory was constructed by an interdisciplinary research between physics, applied mathematics and computer science. (1) A high parallel efficiency with ten-million-atom nanomaterials was…
We propose an architecture for realizing quantum information transfer (QIT). In this architecture, a LC circuit is used to induce the necessary interaction between flux qubits, each magnetically coupling to a nitrogen-vacancy center…
In the near future, material and drug design may be aided by quantum computer assisted simulations. These have the potential to target chemical systems intractable by the most powerful classical computers. However, the resources offered by…
As quantum computing hardware continues to scale, the need for a robust software infrastructure that bridges the gap between high-level algorithm development and low-level physical qubit control becomes increasingly critical. A full-stack…
Quantum error correction allows inherently noisy quantum devices to emulate an ideal quantum computer with reasonable resource overhead. As a crucial component, decoding architectures have received significant attention recently. In this…
Kwant is a Python package for numerical quantum transport calculations. It aims to be an user-friendly, universal, and high-performance toolbox for the simulation of physical systems of any dimensionality and geometry that can be described…
Most quantum algorithms designed to generate or probe properties of the ground state of a quantum many-body system require as input an initial state with a large overlap with the desired ground state. One approach for preparing such a…
The eT program is an open source electronic structure package with emphasis on coupled cluster and multilevel methods. It includes efficient spin adapted implementations of ground and excited singlet states, as well as equation of motion…
Quantum technologies are moving towards the development of novel hardware devices based on quantum bits (qubits). In parallel to the development of quantum devices, efficient simulation tools are needed in order to design and benchmark…
Understanding the applicability and limitations of electronic-structure methods needs careful and efficient comparison with accurate reference data. Knowledge of the quality and errors of electronic-structure calculations is crucial to…
The software project kdotpy provides a Python application for simulating electronic band structures of semiconductor devices with $\mathbf{k}\cdot\mathbf{p}$ theory on a lattice. The application implements the widely used Kane model,…
We describe Qiskit, a software development kit for quantum information science. We discuss the key design decisions that have shaped its development, and examine the software architecture and its core components. We demonstrate an…