Related papers: Nuclear Quantum Effects in liquid water at near cl…
We initiate the study of utilizing Quantum Langevin Dynamics (QLD) to solve optimization problems, particularly those non-convex objective functions that present substantial obstacles for traditional gradient descent algorithms.…
The Quantum Lattice Boltzmann Method (QLBM) is one of the most promising approaches for realizing the potential of quantum computing in simulating computational fluid dynamics. Many recent works mostly focus on classical simulation, and…
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 effects play a significant role in nanometric plasmonic devices, such as small metal clusters and metallic nanoshells. For structures containing a large number of electrons, ab-initio methods such as the time-dependent density…
Numerous studies have identified large quantum mechanical effects in the dynamics of liquid water. In this paper, we suggest that these effects may have been overestimated due to the use of rigid water models and flexible models in which…
The phase diagram of water has been calculated for the TIP4PQ/2005 model, an empirical rigid non-polarisable model. The path integral Monte Carlo technique was used, permitting the incorporation of nuclear quantum effects. The coexistence…
Quantum Phase Estimation (QPE) is a cornerstone algorithm in quantum computing, with applications ranging from integer factorization to quantum chemistry simulations. However, the resource demands of standard QPE, which require a large…
Quantum computing has made tremendous progress in recent years, providing potentialities for breaking the bottleneck of computing power in the field of scientific computing, like computational fluid dynamics. To reduce computational costs…
In this paper, we present an application of the variational quantum simulation (VQS) framework to capture finite-temperature open-system dynamics on near-term quantum hardware. By embedding the generalized amplitude-damping channel into the…
The advection-diffusion equation is simulated on a superconducting quantum computer via several quantum algorithms. Three formulations are considered: (1) Trotterization, (2) variational quantum time evolution (VarQTE), and (3) adaptive…
The quantum theory of atoms in molecules (QTAIM) is based on the clamped nucleus paradigm and solely working with the electronic wavefunctions, so does not include nuclear vibrations in the AIM analysis. On the other hand, the recently…
Quantum collision model provides a promising tool for investigating system-bath dynamics. Most of the studies on quantum collision models work in the resonant regime. In quantum dynamics, the off-resonant interaction often brings in…
The spectral features of water clusters provide important information on their structure and dynamics and can assist in deciphering the nature of the local environment of aqueous solutions in a variety of different conditions. Accurately…
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…
Although liquid water is ubiquitous in chemical reactions at roots of life and climate on the earth, the prediction of its properties by high-level ab initio molecular dynamics simulations still represents a formidable task for quantum…
We present a quantum algorithm for computational fluid dynamics based on the Lattice-Boltzmann method. Our approach involves a novel encoding strategy and a modified collision operator, assuming full relaxation to the local equilibrium…
The contribution of nuclear quantum effects (NQEs) to the properties of various hydrogen-bound systems, including biomolecules, is increasingly recognized. Despite the development of many acceleration techniques, the computational overhead…
We construct a quantum-circuit framework for finite-temperature molecular dynamics in the canonical ensemble (NVT) with a Langevin thermostat, connecting canonical state preparation to subsequent physical-property readouts. The classical…
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…
We compute the quantum Langevin equation (or quantum stochastic differential equation) representing the action of a quantum heat bath at thermal equilibrium on a simple quantum system. These equations are obtained by taking the continuous…