Related papers: Simulation of quantum zero-point effects in water …
We report an improved method for the calculation of tunneling splittings between degenerate configurations in molecules and clusters using path-integral molecular dynamics (PIMD). Starting from an expression involving a ratio of…
We reformulate the algorithm of Gr{\o}nbech-Jensen and Farago (GJF) for Langevin dynamics simulations at constant temperature. The GJF algorithm has become increasingly popular in molecular dynamics simulations because it provides robust…
The system of nonlinear Langevin equations was obtained by using Hamiltonian's operator of two coupling quantum oscillators which are interacting with heat bath. By using the analytical solution of these equations, the analytical…
Monitoring the dynamics processes in combustors is crucial for safe and efficient operations. However, in practice, only limited data can be obtained due to limitations in the measurable quantities, visualization window, and temporal…
We propose a generalization of equations of quantum mechanics in the hydrodynamic form by introducing the terms taking into account the diffusion velocity at zero and finite temperatures and the density energy of diffusion pressure of the…
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…
Lattice vibrations within crystalline solids, or phonons, provide information on a variety of important material characteristics, from thermal qualities to optical properties and phase transition behaviour. When the material contains light…
Accurate free-energy calculations are essential for predicting thermodynamic properties and phase stability, but existing methods are limited: phonon-based approaches neglect anharmonicity and liquids, while molecular dynamics (MD) is…
Understanding the reactivity and spectroscopy of aqueous solutions at the atomistic level is crucial for the elucidation and design of chemical processes. However, the simulation of these systems requires addressing the formidable…
Variational quantum algorithms offer a promising framework for solving eigenvalue problems on near-term quantum hardware, yet their applicability beyond electronic structure calculations remains relatively unexplored. In this work, we…
The principle of microscopic reversibility lies at the core of fluctuation theorems, which have extended our understanding of the second law of thermodynamics to the statistical level. In the quantum regime, however, this elementary…
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…
In this experiment liquid water is subject to an inhomogeneous electric field (${\nabla}^2 E_a {\approx} 10^{10} \frac{V}{m^2}$ ) using a high voltage (20 kV) point-plane electrode system. With interferometry it was found that the…
Molecular dynamics is a powerful method for studying the behaviour of materials at high temperature. In practice, however, its effectiveness in representing real systems is limited by the accuracy of the forces, finite size effects,…
We exactly analyze the vibrational properties of a chain of harmonic oscillators in contact with local Langevin heat baths. Nonequilibrium steady-state fluctuations are found to be described by a set of mode-temperatures, independent of the…
It is difficult to calculate the energy levels and eigenstates of a large physical system on a classical computer because of the exponentially growing size of the Hilbert space. In this work, we experimentally demonstrate a quantum…
Quantum computing holds potential for accelerating the simulation of fluid dynamics. However, hardware noise in the noisy intermediate-scale quantum era significantly distorts simulation accuracy. Although error magnitudes are frequently…
The multi-mode anharmonic Brownian motion model provides a universal framework for simulating molecular vibrations in condensed phases. When vibrational energy surpasses thermal excitation, quantum effects become significant, necessitating…
A system of spins coupled to a bath is a traditional setup in open quantum systems. Through Heisenberg's equation, the spin dynamics can be modeled by a set of first-order differential equations. Interpreting the terms as colored noise and…
We propose a generalization of quantum mechanical equations in the hydrodynamic form by introducing, into the Lagrangian density, terms taking into account the diffusion velocity at zero and finite temperatures and the diffusion pressure…