Related papers: A multi-scale code for flexible hybrid simulations

We present a first-principles computer code package (ABACUS) that is based on density functional theory and numerical atomic basis sets. Theoretical foundations and numerical techniques used in the code are described, with focus on the…

The most efficient MC weights for the calculation of physical, canonical expectation values are not necessarily those of the canonical ensemble. The use of suitably generalized ensembles can lead to a much faster convergence of the…

In this paper a formalism for studying the dynamics of quantum systems coupled to classical spin environments is reviewed. The theory is based on generalized antisymmetric brackets and naturally predicts open-path off-diagonal geometric…

In the recent years, numerous research advancements have extended the limit of classical simulation of quantum algorithms. Although, most of the state-of-the-art classical simulators are only limited to binary quantum systems, which…

We present release 1.3 of 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…

Classical simulation of quantum physics is a central approach to investigating physical phenomena. Quantum computers enhance computational capabilities beyond those of classical resources, but it remains unclear to what extent existing…

Recent progress in the development of quantum technologies has enabled the direct investigation of dynamics of increasingly complex quantum many-body systems. This motivates the study of the complexity of classical algorithms for this…

Quantum computers hold promise to enable efficient simulations of the properties of molecules and materials; however, at present they only permit ab initio calculations of a few atoms, due to a limited number of qubits. In order to harness…

Quantum computing is gaining increased attention as a potential way to speed up simulations of physical systems, and it is also of interest to apply it to simulations of classical plasmas. However, quantum information science is…

Interactions of molecules with their environment influence the course and outcome of almost all chemical reactions. However, classical computers struggle to accurately simulate complicated molecule-environment interactions because of the…

Efficiently simulating quantum circuits on classical computers is a fundamental challenge in quantum computing. This paper presents a novel theoretical approach that achieves substantial speedups over existing simulators for a wide class of…

Quantum computing has the potential to reduce the computational cost required for quantum dynamics simulations. However, existing quantum algorithms for coupled electron-nuclear dynamics simulation either require fault-tolerant devices, or…

Since its inception in 1995, LAMMPS has grown to be a world-class molecular dynamics code, with thousands of users, over one million lines of code, and multi-scale simulation capabilities. We discuss how LAMMPS has adapted to the modern…

We present an algorithm to approximate partition functions of 3-body classical Ising models on two-dimensional lattices of arbitrary genus, in the real-temperature regime. Even though our algorithm is purely classical, it is designed by…

Quantum computing enables parallelism through superposition and entanglement and offers advantages over classical computing architectures. However, due to the limitations of current quantum hardware in the noisy intermediate-scale quantum…

We propose a variational scheme to represent composite quantum systems using multiple parameterized functions of varying accuracies on both classical and quantum hardware. The approach follows the variational principle over the entire…

Quantum algorithms have been widely studied in the context of combinatorial optimization problems. While this endeavor can often analytically and practically achieve quadratic speedups, theoretical and numeric studies remain limited,…

Despite extensive research efforts, few quantum algorithms for classical optimization demonstrate realizable quantum advantage. The utility of many quantum algorithms is limited by high requisite circuit depth and nonconvex optimization…

In atomistic spin dynamics simulations, the time cost of constructing the space- and time-displaced pair correlation function in real space increases quadratically as the number of spins $N$, leading to significant computational effort. The…

Writing efficient hybrid parallel code is tedious, error-prone, and requires good knowledge of both parallel programming and multithreading such as MPI and OpenMP, resp. Therefore, we present a framework which is based on a job model that…