Related papers: Variational Quantum Simulation of Chemical Dynamic…
Quantum simulation is one of the key applications of quantum computing, which accelerates research and development in the fields such as chemistry and material science. The recent development of noisy intermediate-scale quantum (NISQ)…
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…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…
Quantum algorithms for quantum dynamics simulations are traditionally based on implementing a Trotter-approximation of the time-evolution operator. This approach typically relies on deep circuits and is therefore hampered by the substantial…
Quantum computing uses the physical principles of very small systems to develop computing platforms which can solve problems that are intractable on conventional supercomputers. There are challenges not only in building the required…
We explore how the fundamental problems in quantum molecular dynamics can be modelled using classical simulators (emulators) of quantum computers and the actual quantum hardware available to us today. The list of problems we tackle includes…
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…
Quantum simulation represents the most promising quantum application to demonstrate quantum advantage on near-term noisy intermediate-scale quantum (NISQ) computers, yet available quantum simulation algorithms are prone to errors and thus…
The computational cost of exact methods for quantum simulation using classical computers grows exponentially with system size. As a consequence, these techniques can only be applied to small systems. By contrast, we demonstrate that quantum…
Quantum computing offers promising new avenues for tackling the long-standing challenge of simulating the quantum dynamics of complex chemical systems, particularly open quantum systems coupled to external baths. However, simulating such…
Quantum computing is viewed as a promising technology because of its potential for polynomial growth in complexity, in contrast to the exponential growth observed in its classical counterparts. In the current Noisy Intermediate-Scale…
Simulating chemical systems on quantum computers has been limited to a few electrons in a minimal basis. We demonstrate experimentally that the virtual quantum subspace expansion [Phys. Rev. X 10, 011004 (2020)] can achieve full basis…
The molecular energies of chemical systems have been successfully calculated on quantum computers, however, more attention has been paid to the dynamic process of chemical reactions in practical application, especially in catalyst design,…
This work presents a comprehensive overview of variational quantum computing and their key role in advancing quantum simulation. This work explores the simulation of quantum systems and sets itself apart from approaches centered on…
Variational quantum algorithms are of special importance in the research on quantum computing applications because of their applicability to current Noisy Intermediate-Scale Quantum (NISQ) devices. The main building blocks of these…
The rapid progress of noisy intermediate-scale quantum (NISQ) computing underscores the need to test and evaluate new devices and applications. Quantum chemistry is a key application area for these devices, and therefore serves as an…
Simulations of quantum dynamics are a key application of near term quantum computing, but are hindered by the twin challenges of noise and small device scale, which limit the executable circuit depths and the number of qubits the algorithm…
We demonstrate the feasibility of quantum computing for large-scale, realistic chemical systems through the development of a new interface using a quantum circuit simulator and CP2K, a highly efficient first-principles calculation software.…
We develop a quantum computing scheme utilizing McLachlan variational principle in a hybrid quantum-classical algorithm to accurately calculate the transition dynamics of a closed quantum system with many excited states subject to a strong…
We present a comprehensive end-to-end framework for simulating the real-time dynamics of chemical systems on a fault-tolerant quantum computer, incorporating both electronic and nuclear quantum degrees of freedom. An all-particle simulation…