相关论文: Quantum Car-Parrinello Molecular Dynamics: A Cost-…
We show that the centroid molecular dynamics (CMD) method provides a realistic way to calculate the thermal diffusivity $a=\lambda/\rho c_{\rm V}$ of a quantum mechanical liquid such as para-hydrogen. Once $a$ has been calculated, the…
Molecular dynamics (MD) has long been the de facto choice for simulating complex atomistic systems from first principles. Recently deep learning models become a popular way to accelerate MD. Notwithstanding, existing models depend on…
Digital quantum computers promise exponential speedups in performing quantum time-evolution, providing an opportunity to simulate quantum dynamics of complex systems in physics and chemistry. However, the task of extracting desired quantum…
Path integral-based simulation methodologies play a crucial role for the investigation of nuclear quantum effects by means of computer simulations. However, these techniques are significantly more demanding than corresponding classical…
Quantum simulation of molecular electronic structure is one of the most promising applications of quantum computing. However, achieving chemically accurate predictions for strongly correlated systems requires quantum phase estimation (QPE)…
The theory underlying the Car-Parrinello extended-lagrangian approach to {\em ab initio} molecular dynamics (CPMD) is reviewed and reexamined using 'heavy' ice as a test system. It is emphasized that the adiabatic decoupling in CPMD is not…
Quantum computing is expected to play an important role in solving the problem of huge computational costs in various applications by utilizing the collective properties of quantum states, including superposition, interference, and…
We describe and demonstrate a method for the computation of quantum dynamics on small, noisy universal quantum computers. This method relies on the idea of `restarting' the dynamics; at least one approximate time step is taken on the…
This paper introduces a random-batch molecular dynamics (RBMD) package for fast simulations of particle systems at the nano/micro scale. Different from existing packages, the RBMD uses random batch methods for nonbonded interactions of…
One of the most promising applications of noisy intermediate-scale quantum computers is the simulation of molecular Hamiltonians using the variational quantum eigensolver. We show that encoding symmetries of the simulated Hamiltonian in the…
The development of various dynamic ansatz-constructing techniques has ushered in a new era, rendering the practical exploitation of Noisy Intermediate-Scale Quantum (NISQ) hardware for molecular simulations increasingly viable. However,…
Molecular Dynamics (MD) simulations are essential for accurately predicting the physical and chemical properties of large molecular systems across various pressure and temperature ensembles. However, the high computational costs associated…
Classical and path integral molecular dynamics (PIMD) simulations are used to study alpha-quartz and beta-quartz in a large range of temperatures at zero external stress. PIMD account for quantum fluctuations of atomic vibrations, which can…
We introduce an extension of the time-dependent variational Monte Carlo (tVMC) method that adaptively controls the expressivity of the variational quantum state during the simulation of the dynamics. This adaptive tVMC (atVMC) approach is…
Subspace diagonalisation methods have appeared recently as promising means to access the ground state and some excited states of molecular Hamiltonians by classically diagonalising small matrices, whose elements can be efficiently obtained…
In practical implementation of quantum key distributions (QKD), it requires efficient, real-time feedback control to maintain system stability when facing disturbance from either external environment or imperfect internal components.…
Quantum chemistry and materials science are among the most promising areas for demonstrating algorithmic quantum advantage and quantum utility due to their inherent quantum mechanical nature. Still, large-scale simulations of quantum…
Population pharmacokinetic/pharmacodynamic (PK/PD) modeling traditionally relies on classical ordinary differential equations to simulate drug dynamics. In this work, we reformulate a compartmental PK/PD model as an open quantum system and…
With the aim of establishing a framework to efficiently perform the practical application of quantum chemistry simulation on near-term quantum devices, we envision a hybrid quantum--classical framework for leveraging problem decomposition…
Quantum computers are expected to give major speed-ups for the simulation of quantum systems. In these conference proceedings, we discuss quantum algorithms for the simulation of perturbative Quantum Chromodynamics (QCD) processes. In…