Related papers: Forte: A Suite of Advanced Multireference Quantum …
The reliability of atomistic simulations depends on the quality of the underlying energy models providing the source of physical information, for instance for the calculation of migration barriers in atomistic Kinetic Monte Carlo…
The Fast Fourier Transform (FFT) is a numerical operation that transforms a function into a form comprised of its constituent frequencies and is an integral part of scientific computation and data analysis. The objective of our work is to…
Quantum computing promises a remarkable performance boost for certain applications, including computational intensive problems addressed by enterprise systems. However, software architectures of enterprise systems must consider specific…
LifeV is a library for the finite element (FE) solution of partial differential equations in one, two, and three dimensions. It is written in C++ and designed to run on diverse parallel architectures, including cloud and high performance…
We introduce atomicrex, an open-source code for constructing interatomic potentials as well as more general types of atomic-scale models. Such effective models are required to simulate extended materials structures comprising many thousands…
We describe pynucastro 2.0, an open source library for interactively creating and exploring astrophysical nuclear reaction networks. We demonstrate new methods for approximating rates and using detailed balance to create reverse rates, show…
Nuclear lattice effective field theory (NLEFT) is an efficient \textit{ab initio} tool for solving nuclear many-body systems using the imaginary-time projection technique, where the preparation of trial states is essential for substantially…
Fault-tolerant quantum computation promises to solve outstanding problems in quantum chemistry within the next decade. Realizing this promise requires scalable tools that allow users to translate descriptions of electronic structure…
Discrete Fourier Transform (DFT) libraries are one of the most critical software components for scientific computing. Inspired by FFTW, a widely used library for DFT HPC calculations, we apply compiler technologies for the development of…
We present the ALPS (Algorithms and Libraries for Physics Simulations) project, an international open source software project to develop libraries and application programs for the simulation of strongly correlated quantum lattice models…
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…
We review the nuclear forces currently in use, i.e., the high-precision NN potentials of the 1990's and the nuclear two- and many-body forces based upon chiral effective field theory (EFT). We argue that the EFT approach is superior to any…
We apply diffusion quantum Monte Carlo (DMC) to a broad set of solids, benchmarking the method by comparing bulk structural properties (equilibrium volume and bulk modulus) to experiment and DFT based theories. The test set includes…
Quantum impurity solvers have a broad range of applications in theoretical studies of strongly correlated electron systems. Especially, they play a key role in dynamical mean-field theory calculations of correlated lattice models and…
Effective Field Theory (EFT) stands as a cornerstone in modern theoretical physics, offering a powerful framework for describing the dynamics of physical systems across a wide range of energy scales. This article provides an in-depth…
One of the most appreciated features of Fault Trees (FTs) is their simplicity, making them fit into industrial processes. As such processes evolve in time, considering new aspects of large modern systems, modelling techniques based on FTs…
We present finite-range embeddings (FiRE), a novel wave function ansatz for accurate large-scale ab-initio electronic structure calculations. Compared to contemporary neural-network wave functions, FiRE reduces the asymptotic complexity of…
We introduce Trove, an easy-to-use open-source retrieval toolkit that simplifies research experiments without sacrificing flexibility or speed. For the first time, we introduce efficient data management features that load and process…
Fourier transform (FT) plays a crucial role in a broad range of applications, from enhancement, restoration and analysis through to security, compression and manipulation. The Fourier transform (FT) is a process that converts a function…
The auxiliary-field quantum Monte Carlo (AFQMC) method provides a computational framework for solving the time-independent Schroedinger equation in atoms, molecules, solids, and a variety of model systems. AFQMC has recently witnessed…