Related papers: INAQS, a generic interface for non-adiabatic QM/MM…
Motivation: High-throughput omics technologies generate complex datasets with thousands of features that are quantified across multiple experimental conditions, but often suffer from incomplete measurements, missing values and individually…
Toward quantum machine learning deployed on imperfect near-term intermediate-scale quantum (NISQ) processors, the entire physical implementation of should include as less as possible hand-designed modules with only a few ad-hoc parameters…
The promise of quantum computing lies in harnessing programmable quantum devices for practical applications such as efficient simulation of quantum materials and condensed matter systems. One important task is the simulation of…
Non-adiabatic molecular dynamics (NAMD) simulations have become an indispensable tool for investigating excited-state dynamics in solids. In this work, we propose a general framework, N$^2$AMD which employs an E(3)-equivariant deep neural…
Open quantum systems (OQS) cannot always be described with the Markov approximation, which requires a large separation of system and environment time scales. Here, we give an overview of some of the most important techniques available to…
Quantum computers are expected to help us to achieve accurate simulation of the dynamics of many-body quantum systems. However, the limitations of current NISQ devices prevents us from realising this goal today. Recently an algorithm for…
The simulation of molecular electronic structure is an important application of quantum devices. Recently, it has been shown that quantum devices can be effectively combined with classical supercomputing centers in the context of the…
Nonlinear quantum photonics serves as a cornerstone in photonic quantum technologies, such as universal quantum computing and quantum communications. The emergence of integrated photonics platform not only offers the advantage of…
As quantum computing hardware systems continue to advance, the research and development of performant, scalable, and extensible software architectures, languages, models, and compilers is equally as important in order to bring this novel…
The powerful molecular dynamics (MD) simulation is basically based on a picture that the atoms experience classical-like trajectories under the exertion of classical force field determined by the quantum mechanically solved electronic…
Quantum computational chemistry has emerged as an important application of quantum computing. Hybrid quantum-classical computing methods, such as variational quantum eigensolvers (VQE), have been designed as promising solutions to quantum…
Determining the exponentially scaled ground state wavefunction and the associated molecular properties remains one of the central challenges in quantum chemistry. Hybrid quantum-classical algorithms implemented on quantum computers offer a…
We assess costs and efficiency of state-of-the-art high performance cloud computing compared to a traditional on-premises compute cluster. Our use case are atomistic simulations carried out with the GROMACS molecular dynamics (MD) toolkit…
Nonadiabatic geometric quantum computation (NGQC) has emerged as an excellent proposal for achieving fast and robust quantum control against control errors. However, previous NGQC protocols could not be strongly resilient against the noise…
Quantum computing employs controllable interactions to perform sequences of logical gates and entire algorithms on quantum registers. This paradigm has been widely explored, e.g., for simulating dynamics of manybody systems by decomposing…
In the study of open quantum systems, one typically obtains the decoherence dynamics by solving a master equation. The master equation is derived using knowledge of some basic properties of the system, the environment and their interaction:…
Quantum molecular dynamics requires an accurate representation of the molecular potential energy surface from a minimal number of electronic structure calculations, particularly for nonadiabatic dynamics where excited states are required.…
We provide a noisy intermediate-scale quantum framework for simulating the dynamics of open quantum systems, generalized time evolution, non-linear differential equations and Gibbs state preparation. Our algorithm does not require any…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
Non-Markovian quantum state diffusion (NMQSD) is a non-relativistic but otherwise exact theory which expresses the reduced density matrix of an arbitrary subsystem, interacting linearly with an uncoupled harmonic oscillator bath, as an…