相关论文: A simple local expression for the prefactor in tra…
This work provides the community with an easily executable open-source Python package designed to automize the evaluation of Interfacial Phonons (InterPhon). Its strategy of arbitrarily defining the interfacial region and periodicity…
Shortcut schemes can accelerate quasi-static processes in passive systems by adding auxiliary controls to realize swift transitions between equilibrium states. In active systems, however, inherently directed motion driven by free energy…
In this paper we show how to compute in a consistent way nucleation rates in field theory at finite temperatures, with metastable vacuum. Using the semiclassical approach in field theory at finite temperature we show that the prefactor term…
Historically, the soft mode theory of ferroelectric phase transitions has been developed for the high-temperature (paraelectric) phase, where the phonon mode softens upon decreasing the temperature. In the low-temperature ferroelectric…
Semiclassical instanton theory is a form of quantum transition-state theory which can be applied to computing thermal reaction rates for complex molecular systems including quantum tunneling effects. There have been a number of attempts to…
Ensuring a satisfactory statistical convergence of anharmonic thermodynamic properties requires sampling of many atomic configurations, however the methods to obtain those necessarily produce correlated samples, thereby reducing the…
Quantum mechanical transition amplitudes are calculated within the stochastic quantization scheme for the free nonrelativistic particle, the harmonic oscillator and the nonrelativistic particle in a constant magnetic field; we close with…
The 4He monopole form factor is studied by computing the transition matrix element of the electromagnetic charge operator between the 4He ground-state and the p+3H and n+3He scattering states. The nuclear wave functions are calculated using…
We introduce the Latent Fourier Transform (LatentFT), a framework that provides novel frequency-domain controls for generative music models. LatentFT combines a diffusion autoencoder with a latent-space Fourier transform to separate musical…
This article introduces a nonparametric approach to spectral analysis of a high-dimensional multivariate nonstationary time series. The procedure is based on a novel frequency-domain factor model that provides a flexible yet parsimonious…
In this paper we investigate coherent and squeezed quantum states of phonons. The latter allow the possibility of modulating the quantum fluctuations of atomic displacements below the zero-point quantum noise level of coherent states. The…
Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…
We present a simple and efficient method to incorporate anharmonic effects in the vibrational \textcolor{black}{analyses} of molecules within density functional theory (DFT) calculations. This approach is closely related to the traditional…
Many modern solvers and program analyzers rely on non-monotone reasoning (e.g. negation-as-failure, speculative updates, backtracking) for which classical monotone fixed-point methods do not apply. The general problem of finding the fixed…
We have developed and implemented a new quantum molecular dynamics approximation that allows fast and accurate simulations of dense plasmas from cold to hot conditions. The method is based on a carefully designed orbital-free implementation…
Recently, Dammak and coworkers (H. Dammak, Y. Chalopin, M. Laroche, M. Hayoun, and J.J. Greffet. Quantumthermal bath for molecular dynamics simulation. Phys. Rev. Lett., 103:190601, 2009.) proposed that the quantum statistics of vibrations…
We introduce a path sampling method for the computation of rate constants for systems with a highly diffusive character. Based on the recently developed algorithm of transition interface sampling (TIS) this procedure increases the…
Quantum computers are a highly promising tool for efficiently simulating quantum many-body systems. The preparation of their eigenstates is of particular interest and can be addressed, e.g., by quantum phase estimation algorithms. The…
Bayesian methods which utilize Bayes' theorem to update the knowledge of desired parameters after each measurement, are used in a wide range of quantum science. For various applications in quantum science, efficiently and accurately…
The current density of states (DOS) calculations do not take into account the essential discreteness of the state space, since they rely on the unbounded continuum approximation. Recently, discrete DOS based on the quantum-mechanically…