Related papers: Forte: A Suite of Advanced Multireference Quantum …
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…
The present level of development of molecular force field methods is assessed from the point of view of simulation-based engineering, outlining the immediate perspective for further development and highlighting the newly emerging discipline…
In recent years, the combination of precise quantum Monte Carlo (QMC) methods with realistic nuclear interactions and consistent electroweak currents, in particular those constructed within effective field theories (EFTs), has lead to new…
Single-molecule F\"{o}rster resonance energy transfer (smFRET) has become a mainstream technique for probing biomolecular structural dynamics. The rapid and wide adoption of the technique by an ever-increasing number of groups has generated…
Kernel methods are a highly effective and widely used collection of modern machine learning algorithms. A fundamental limitation of virtually all such methods are computations involving the kernel matrix that naively scale quadratically…
The open source ALPS (Algorithms and Libraries for Physics Simulations) project provides a collection of physics libraries and applications, with a focus on simulations of lattice models and strongly correlated systems. The libraries…
Quantum++ is a modern general-purpose multi-threaded quantum computing library written in C++11 and composed solely of header files. The library is not restricted to qubit systems or specific quantum information processing tasks, being…
The HANDE quantum Monte Carlo project offers accessible stochastic algorithms for general use for scientists in the field of quantum chemistry. HANDE is an ambitious and general high-performance code developed by a geographically-dispersed…
We propose an implementation of the algorithm for the fast Fourier transform (FFT) as a quantum circuit consisting of a combination of some quantum gates. In our implementation, a data sequence is expressed by a tensor product of vector…
The surface code is highly practical, enabling arbitrarily reliable quantum computation given a 2-D nearest-neighbor coupled array of qubits with gate error rates below approximately 1%. We describe an open source library, Polyestimate,…
Spectral line observations are an indispensable tool to remotely probe the physical and chemical conditions throughout the universe. Modelling their behaviour is a computational challenge that requires dedicated software. In this paper, we…
We propose how to realize high-fidelity quantum storage using a hybrid quantum architecture including two coupled flux qubits and a nitrogen-vacancy center ensemble (NVE). One of the flux qubits is considered as the quantum computing…
Quantum computing holds great promise for surpassing the limits of classical devices in many fields. Despite impressive developments, however, current research is primarily focused on qubits. At the same time, quantum hardware based on…
Multi-dimensional discrete Fourier transforms (DFT) are typically decomposed into multiple 1D transforms. Hence, parallel implementations of any multi-dimensional DFT focus on parallelizing within or across the 1D DFT. Existing DFT packages…
Quantum Monte Carlo (QMC) methods deliver highly accurate electronic structure calculations but are computationally intensive. The quantum Monte Carlo kernel library (QMCkl) provides a modular, portable collection of high-performance…
The EXFOR library is a useful resource for many people in the field of nuclear physics. In particular, the experimental data in the EXFOR library serves as a starting point for nuclear data evaluations. There is an ongoing discussion about…
Classical density-functional theory provides an efficient alternative to molecular dynamics simulations for understanding the equilibrium properties of inhomogeneous fluids. However, application of density-functional theory to multi-site…
Over the past 30 years, the cell-centred finite volume method has developed to become a viable alternative to the finite element method in the field of computational solid mechanics. The current article presents an open-source toolbox for…
We present a new Monte Carlo tool that computes full tree-level matrix elements in high-energy physics. The program accepts user-defined models and has no restrictions on the process multiplicity. To achieve acceptable performance, CAMORRA…
Quantum computing is a new approach to computation that utilizes superposition, entanglement, interference, and tunneling to solve problems too complex for classical computers. This paper discusses the basic concepts and development of…