Related papers: Efficient evaluation of accuracy of molecular quan…

The fundamental problem faced in quantum chemistry is the calculation of molecular properties, which are of practical importance in fields ranging from materials science to biochemistry. Within chemical precision, the total energy of a…

Quantum chemistry provides key applications for near-term quantum computing, but these are greatly complicated by the presence of noise. In this work we present an efficient ansatz for the computation of two-electron atoms and molecules…

Fidelity is a fundamental measure for the closeness of two quantum states, which is important both from a theoretical and a practical point of view. Yet, in general, it is difficult to give good estimates of fidelity, especially when one…

Due to the significant progress made in the implementation of quantum hardware, efficient methods and tools to design corresponding algorithms become increasingly important. Many of these tools rely on functional representations of certain…

We present an approach for carrying out non-adiabatic molecular dynamics simulations of systems in which non-adiabatic transitions arise from the coupling between the classical atomic motions and a quasi-continuum of electronic quantum…

An accurate description of electron transport at a molecular level requires a precise treatment of quantum effects. These effects play a crucial role in determining the electron transport properties of single molecules, such as…

Quantum simulation is a foundational application for quantum computers, projected to offer insights into complex quantum systems beyond the reach of classical computation. However, with the exception of Trotter-based methods, which suffer…

Tracking the behaviour of stochastic systems is a crucial task in the statistical sciences. It has recently been shown that quantum models can faithfully simulate such processes whilst retaining less information about the past behaviour of…

We describe a computational framework linking Uncertainty Quantification (UQ) methods for continuum problems depending on random parameters with Equation-Free (EF) methods for performing continuum deterministic numerics by acting directly…

With the aim of establishing a framework to efficiently perform the practical application of quantum chemistry simulation on near-term quantum devices, we envision a hybrid quantum--classical framework for leveraging problem decomposition…

It is often difficult to quantitatively determine if a new molecular simulation algorithm or software properly implements sampling of the desired thermodynamic ensemble. We present some simple statistical analysis procedures to allow…

We show that non-exponential fidelity decays in randomized benchmarking experiments on quantum dot qubits are consistent with numerical simulations that incorporate low-frequency noise. By expanding standard randomized benchmarking analysis…

Quantum computers have the potential to advance material design and drug discovery by performing costly electronic structure calculations. A critical aspect of this application requires optimizing the limited resources of the quantum…

An exact and efficient new method to simulate dynamics in dissipative quantum systems is presented. A stochastic Liouville equation, deduced from Feynman and Vernon's path-integral expression of the reduced density matrix, is used to…

Several methods in nonadiabatic molecular dynamics are based on Madelung's hydrodynamic description of nuclear motion, while the electronic component is treated as a finite-dimensional quantum system. In this context, the quantum potential…

We investigate the sensing performance of a single-qubit quantum thermometer within a non-Markovian dynamical framework. By employing an exactly numerical hierarchical equations of the motion method, we go beyond traditional paradigms of…

Molecular dynamics (MD) is a widely-used tool for simulating the molecular and materials properties. It is a common wisdom that molecular dynamics simulations should obey physical laws and, hence, lots of effort is put into ensuring that…

We discuss three different aspects of the quantum dynamics of bio-molecular systems and more generally complex networks in the presence of strongly coupled environments. Firstly, we make a case for the systematic study of fundamental…

We compare approaches to evaluation of decoherence at low temperatures in two-state quantum systems weakly coupled to the environment. By analyzing an exactly solvable model, we demonstrate that a non-Markovian approximation scheme yields…

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…