Related papers: INAQS, a generic interface for non-adiabatic QM/MM…
We review two algorithmic advances that bring us closer to reliable quantum simulations of model systems in high energy physics and beyond on noisy intermediate-scale quantum (NISQ) devices. The first method is the dimensional expressivity…
Calculating the observable properties of chemical systems is often classically intractable and is widely viewed as a promising application of quantum information processing. Yet one of the most common and important chemical systems in…
Development of computer technology in chemistry, bring many application of chemistry. Not only the application to visualize the structure of molecule but also to molecular dynamics simulation. One of them is Gromacs. Gromacs is an example…
Quantum-chemical subsystem and embedding methods require complex workflows that may involve multiple quantum-chemical program packages. Moreover, such workflows require the exchange of voluminous data that goes beyond simple quantities such…
Nonadiabatic molecular dynamics (NAMD) is widely used to describe hot electron relaxation and nonradiative recombination processes, but high computational costs limit its application to large supercells. Here, we implement a nonadiabatic…
In the current era of Noisy Intermediate Scale Quantum (NISQ) computing, efficient digital simulation of quantum systems holds significant importance for quantum algorithm development, verification and validation. However, analysis of…
We propose analog counterdiabatic quantum computing (ACQC) to tackle combinatorial optimization problems on neutral-atom quantum processors. While these devices allow for the use of hundreds of qubits, adiabatic quantum computing struggles…
The simulation of non-Markovian quantum dynamics plays an important role in the understanding of charge and exciton dynamics in the condensed phase environment, and yet it remains computationally expensive on classical computers. We have…
Control of topological edge modes is desirable for encoding quantum information resiliently against external noise. Their implementation on quantum hardware, however, remains a long-standing problem due to current limitations of circuit…
A new model of nonlinear charged quantum relativistic fluids is presented. This model can be discretized into Discrete Time Quantum Walks (DTQWs), and a new hybrid (quantum-classical) algorithm for implementing these walks on NISQ devices…
Quantum simulation is widely regarded as one of the most promising routes to genuine quantum advantage, yet most existing approaches to quantum chemistry are formulated in terms of closed-system, unitary dynamics and ground-state…
Quantum mechanics/molecular mechanics (QM/MM) is a standard computational tool for describing chemical reactivity in systems with many degrees of freedom, including polymers, enzymes, and reacting molecules in complex solvents. However,…
Quantum computers promise considerable speedups over classical approaches, which has raised interest from many disciplines. Since any currently available implementations suffer from noise and imperfections, achieving concrete speedups for…
Electronic structure and transport in realistically-sized systems often require an open quantum system (OQS) treatment, where the system is defined in the context of an environment. As OQS evolution is non-unitary, implementation on quantum…
Solving for molecular excited states remains one of the key challenges of modern quantum chemistry. Traditional methods are constrained by existing computational capabilities, limiting the complexity of the molecules that can be studied or…
Accurate quantum chemistry simulations remain challenging on classical computers for problems of industrially relevant sizes and there is reason for hope that quantum computing may help push the boundaries of what is technically feasible.…
Macroscopic quantum systems (MQS) are macroscopic systems driven by quantum rather than classical mechanics, a long studied area with minimal success till recently. Harnessing the benefits of quantum mechanics on a macroscopic level would…
Solving quantum many-body problems is one of the fundamental challenges in quantum chemistry. While neural network quantum states (NQS) have emerged as a promising computational tool, its training process incurs exponentially growing…
Recent computations involving quantum processing units (QPUs) have demonstrated a series of challenges inherent to hybrid classical-quantum programming, compilation, execution, and verification and validation. Despite considerable progress,…
This work presents retQSS, a novel methodology for efficient modeling and simulation of particle systems in reticulated meshed geometries. On the simulation side, retQSS profits from the discrete-event nature of Quantized State System (QSS)…