Related papers: Microcanonical and finite temperature ab initio mo…
Emulating thermal observables on a digital quantum computer is essential for quantum simulation of many-body physics. However, thermalization typically requires a large system size due to incorporating a thermal bath, whilst limited…
The interpretation of experiments on reactive semiconductor surfaces requires statistically significant sampling of molecular dynamics, but conventional ab initio methods are limited due to prohibitive computational costs. Machine-learning…
Imaginary-time evolution plays an important role in algorithms for computing ground-state and thermal equilibrium properties of quantum systems, but can be challenging to simulate on classical computers. Many quantum algorithms for…
Simulating open quantum systems on quantum computers presents a fundamental challenge: open quantum dynamics are intrinsically nonunitary, whereas quantum computers operate through unitary evolution. Conventional approaches overcome this…
Simulation of a quantum many-body system at finite temperatures is crucially important but quite challenging. Here we present an experimentally feasible quantum algorithm assisted with continuous-variable for simulating quantum systems at…
Emerging quantum hardware provides new possibilities for quantum simulation. While much of the research has focused on simulating closed quantum systems, the real-world quantum systems are mostly open. Therefore, it is essential to develop…
We introduce a scheme for molecular simulations, the Deep Potential Molecular Dynamics (DeePMD) method, based on a many-body potential and interatomic forces generated by a carefully crafted deep neural network trained with ab initio data.…
Classical molecular dynamics (MD) has been shown to be effective in simulating heat conduction in certain molecular junctions since it inherently takes into account some essential methodological components which are lacking with quantum…
Atomistic spin dynamics (ASD) is a standard tool to model the magnetization dynamics of a variety of materials. The fundamental dynamical model underlying ASD is entirely classical. In this paper, we present two approaches to effectively…
Photo-induced processes are fundamental in nature, but accurate simulations are seriously limited by the cost of the underlying quantum chemical calculations, hampering their application for long time scales. Here we introduce a method…
Quantum computational chemistry holds great promise for simulating molecular systems more efficiently than classical methods by leveraging quantum bits to represent molecular wavefunctions. However, current implementations face significant…
Quantum simulation of chemical systems is one of the most promising near-term applications of quantum computers. The variational quantum eigensolver, a leading algorithm for molecular simulations on quantum hardware, has a serious…
In this paper we develop a quantum algorithm to realize finite temperature simulation on a quantum computer. As quantum computers use real-time evolution we did not use the imaginary time methods popular on classical algorithms. Instead, we…
We present a hybrid continuum-atomistic scheme which combines molecular dynamics (MD) simulations with on-the-fly machine learning techniques for the accurate and efficient prediction of multiscale fluidic systems. By using a Gaussian…
Molecular dynamics with the stochastic process provides a convenient way to compute structural and thermodynamic properties of chemical, biological, and materials systems. It is demonstrated that the virtual dynamics case that we proposed…
Owing to their small mass, hydrogen atoms exhibit strong quantum behavior even at room temperature. Including these effects in first principles calculations is challenging, because of the huge computational effort required by conventional…
The presence of noise is currently one of the main obstacles to achieving large-scale quantum computation. Strategies to characterise and understand noise processes in quantum hardware are a critical part of mitigating it, especially as the…
Quantum systems are inherently open and susceptible to environmental noise, which can have both detrimental and beneficial effects on their dynamics. This phenomenon has been observed in bio-molecular systems, where noise enables novel…
We present a method, based on a non-Markovian Langevin equation, to include quantum corrections to the classical dynamics of ions in a quasi-harmonic system. By properly fitting the correlation function of the noise, one can vary the…
We have investigated by molecular dynamics method the influence of a finite number of particles used in computer simulations on fluctuations of thermodynamic properties. As a case study, we used the two-dimensional Lennard-Jones system. 2D…