Related papers: INAQS, a generic interface for non-adiabatic QM/MM…
This paper provides the first ab-initio on-the-fly example of using the Quasi-Diabatic (QD) scheme for non-adiabatic simulations with diabatic dynamics approaches. The QD scheme provides a seamless interface between diabatic quantum…
We report a new Quantum Mechanical/Molecular Dynamics (QM/MD) simulation loop to model the coupling between the electron and atom dynamics in solid/liquid interfacial systems. The method can describe simultaneously both the quantum…
Contemporary quantum technologies face major difficulties in fault tolerant quantum computing with error correction, and focus instead on various shades of quantum simulation (Noisy Intermediate Scale Quantum, NISQ) devices, analogue and…
We present a large-scale experimental study of quantum-computing-based molecular simulation carried out on IQM's Sirius 24-qubit superconducting processor, utilizing up to 16 operational qubits. The work employs Sample-based Quantum…
Simulations of quantum chemistry and quantum materials are believed to be among the most important potential applications of quantum information processors, but realizing practical quantum advantage for such problems is challenging. Here,…
Quantum computation is an attractive front for many problems that are intractable for computers today. One such problem is nonadiabatic quantum molecular dynamics, where quantized internal states coupling to parameterized modes result in a…
Quantum computers hold immense potential in the field of chemistry, ushering new frontiers to solve complex many body problems that are beyond the reach of classical computers. However, noise in the current quantum hardware limits their…
MiMiC is a framework for performing multiscale simulations in which loosely coupled external programs describe individual subsystems at different resolutions and levels of theory. To make it highly efficient and flexible, we adopt an…
Bioelectrochemistry is crucial for understanding biological functions and driving applications in synthetic biology, healthcare, and catalysis. However, current simulation methods fail to capture both the stochastic nature of molecular…
Quantum computers are increasingly accessible, yet demonstrations of physically meaningful simulations for real materials remain scarce. In our work we simulate low-energy magnetic excitations, specifically spin-wave spectra, of chromium…
Modeling electronic systems is an important application for quantum computers. In the context of materials science, an important open problem is the computational description of chemical reactions on surfaces. In this work, we outline a…
Variational quantum algorithms exploit the features of superposition and entanglement to optimize a cost function efficiently by manipulating the quantum states. They are suitable for noisy intermediate-scale quantum (NISQ) computers that…
Accurate and efficient methods to simulate nonadiabatic and quantum nuclear effects in high-dimensional and dissipative systems are crucial for the prediction of chemical dynamics in condensed phase. To facilitate effective development,…
To bridge the gap between limited hardware access and the huge demand for experiments for Noisy Intermediate-Scale Quantum (NISQ) computing system study, a simulator which can capture the modeling of both the quantum processor and its…
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…
The accurate computational determination of chemical, materials, biological, and atmospheric properties has critical impact on a wide range of health and environmental problems, but is deeply limited by the computational scaling of…
Commercially available Noisy Intermediate-Scale Quantum (NISQ) devices now make small hybrid quantum-classical experiments practical, but many tools hide configuration or demand ad-hoc scripting. We introduce the Quantum Experiment…
Hybrid quantum mechanical-molecular mechanical (QM/MM) simulations are widely used in enzyme simulation. Over ten convergence studies of QM/MM methods have revealed over the past several years that key energetic and structural properties…
Understanding the reactivity and spectroscopy of aqueous solutions at the atomistic level is crucial for the elucidation and design of chemical processes. However, the simulation of these systems requires addressing the formidable…
No quantum system can be considered totally isolated from its environment. In most cases the interaction between the system of interest and the external degrees of freedom deeply changes its dynamics, as described by open quantum system…