Related papers: OpenFermion: The Electronic Structure Package for …
The installation of quantum chemistry software packages is commonly done manually and can be a time-consuming and complicated process. An update of the underlying Linux system requires a reinstallation in many cases and can quietly break…
We present ffsim, an open-source software library for fast simulation of fermionic quantum circuits. ffsim exploits conservation of particle number and the z component of spin, symmetries present in a wide range of fermionic systems, to…
As the field of Quantum Computing continues to grow, so too has the general public's interest in testing some of the publicly available quantum computers. However, many might find learning all of the supplementary information that goes into…
Simulating the real-time dynamics of lattice gauge theories, underlying the Standard Model of particle physics, is a notoriously difficult problem where quantum simulators can provide a practical advantage over classical approaches. In this…
Quantum Computing (QC) refers to an emerging paradigm that inherits and builds with the concepts and phenomena of Quantum Mechanic (QM) with the significant potential to unlock a remarkable opportunity to solve complex and computationally…
We present QDK/Chemistry, a software toolkit for quantum chemistry workflows targeting quantum computers. The toolkit addresses a key challenge in the field: while quantum algorithms for chemistry have matured considerably, the…
Quantum computing offers the promise of revolutionizing quantum chemistry by enabling the solution of chemical problems for substantially less computational cost. While most demonstrations of quantum computation to date have focused on…
We present a major update to QuSpin, SciPostPhys.2.1.003 -- an open-source Python package for exact diagonalization and quantum dynamics of arbitrary boson, fermion and spin many-body systems, supporting the use of various (user-defined)…
Quantum simulations of many-body systems are among the most promising applications of quantum computers. In particular, models based on strongly-correlated fermions are central to our understanding of quantum chemistry and materials…
Simulation is a foundational tool for the analysis and testing of cyber-physical systems (CPS), underpinning activities such as algorithm development, runtime monitoring, and system verification. As CPS grow in complexity and scale,…
We present the design of a flexible quantum-chemical method development framework, which supports employing any type of basis function. This design has been implemented in the light-weight program package molsturm, yielding a…
Quantum computers are highly susceptible to errors due to unintended interactions with their environment. It is crucial to correct these errors without gaining information about the quantum state, which would result in its destruction…
Quantum computing is an emerging technology, promising a paradigm shift in computing, and allowing for speedups in many different problems. However, quantum devices are still in their early stages, most with only a small number qubits. This…
Accurate simulation of dynamical processes in molecules and reactions is among the most challenging problems in quantum chemistry. Quantum computers promise efficient chemical simulation, but the existing quantum algorithms require many…
CP2K is a versatile open-source software package for simulations across a wide range of atomistic systems, from isolated molecules in the gas phase to low-dimensional functional materials and interfaces, as well as highly symmetric…
Quantum computer is the key to controlling complex processes. If its hardware, in general is successfully created on the basis of the physical baggage of the 20th century, the mathematical software is fundamentally lagging behind. Feynman's…
Quantum simulations of metal surfaces are critical for catalytic innovation. Yet existing methods face a cost-accuracy dilemma: density functional theory is efficient but system-dependent in accuracy, while wavefunction-based theories are…
Distributed quantum computing (DQC) is a promising proposal for overcoming the scalability challenges of quantum computing. However, the evaluation of DQC hardware and software is difficult due to the relative dearth of classical simulation…
Background: Understanding electronic interactions in protein active sites is fundamental to drug discovery and enzyme engineering, but remains computationally challenging due to exponential scaling of quantum mechanical calculations.…
The goal of this paper is to deliver the overview of the current state of the art, to provide experience report on developing quantum software tools, and to outline the perspective for developing quantum programming tools supporting…