Related papers: The CP2K Program Package Made Simple
Computational fluid dynamics is both a thriving research field and a key tool for advanced industry applications. The central challenge is to simulate turbulent flows in complex geometries, a compute-power intensive task due to the large…
Constant potential methods (CPM) enable computationally efficient simulations of the solid-liquid interface at conducting electrodes in molecular dynamics (MD). They have been successfully used, for example, to realistically model the…
So far proposed quantum computers use fragile and environmentally sensitive natural quantum systems. Here we explore the notion that synthetic quantum systems suitable for quantum computation may be fabricated from smart nanostructures…
Atomistic simulations using accurate energy functions can provide molecular-level insight into functional motions of molecules in the gas- and in the condensed phase. Together with recently developed and currently pursued efforts in…
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…
This report offers a comprehensive analysis of the evolving landscape of quantum algorithm software specifically tailored for condensed matter physics. It examines fundamental quantum algorithms such as Variational Quantum Eigensolver…
Spectroscopy is the most important method for probing the structure of molecules. However, predicting molecular spectra on classical computers is computationally expensive, with the most accurate methods having a cost that grows…
We introduce JAX MD, a software package for performing differentiable physics simulations with a focus on molecular dynamics. JAX MD includes a number of physics simulation environments, as well as interaction potentials and neural networks…
The 2d CP(N-1) models share a number of features with QCD, like asymptotic freedom, a dynamically generated mass gap and topological sectors. They have been formulated and analysed successfully in the framework of the so-called D-theory,…
We introduce ProjectQ, an open source software effort for quantum computing. The first release features a compiler framework capable of targeting various types of hardware, a high-performance simulator with emulation capabilities, and…
Quantum computing is getting increasing interest from both academia and industry, and the quantum software landscape has been growing rapidly. The quantum software stack comprises quantum programs, implementing algorithms, and platforms…
Analog Quantum Computers are promising tools for improving performance on applications such as modeling behavior of quantum materials, providing fast heuristic solutions to optimization problems, and simulating quantum systems. Due to the…
Quantum computing offers significant speedups for simulating physical, chemical, and biological systems, and for optimization and machine learning. As quantum software grows in complexity, the classical simulation of quantum computers,…
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…
Quantum computers promise to transform our notions of computation by offering a completely new paradigm. To achieve scalable quantum computation, optimizing compilers and a corresponding software design flow will be essential. We present a…
Recently Quantum Computation has generated a lot of interest due to the discovery of a quantum algorithm which can factor large numbers in polynomial time. The usefulness of a quantum com puter is limited by the effect of errors. Simulation…
The capabilities of CP2K, a density-functional theory package and OMEN, a nano-device simulator, are combined to study transport phenomena from first-principles in unprecedentedly large nanostructures. Based on the Hamiltonian and overlap…
The high-performance computing (HPC) community has recently seen a substantial diversification of hardware platforms and their associated programming models. From traditional multicore processors to highly specialized accelerators, vendors…
The quantum circuit model is the default for encoding an algorithm intended for a NISQ computer or a quantum computing simulator. A simple graph and through it, a graph state - quantum state physically manifesting an abstract graph…
Developing robust representations of chemical structures that enable models to learn topological inductive biases is challenging. In this manuscript, we present a representation of atomistic systems. We begin by proving that our…