Related papers: Temperature-dependent classical phonons from effic…
Dirac-Frenkel variational method with Davydov D2 trial wavefunction is extended by introducing a thermalization algorithm and applied to simulate dynamics of a general open quantum system. The algorithm allows to control temperature…
We show that, by using the quantum orthogonal functions invariant, we are able to solve a coupled of time dependent harmonic oscillators where all the time dependent frequencies are arbitrary. We do so, by transforming the time dependent…
We investigate the probability distribution of the quantum fluctuations of thermodynamic functions of finite, ballistic, phase-coherent Fermi gases. Depending on the chaotic or integrable nature of the underlying classical dynamics, on the…
Simulating physical systems has been an important application of classical and quantum computers. In this article we present an efficient classical algorithm for simulating time-dependent quantum mechanical Hamiltonians over constant…
The electronic and structural properties of a material are strongly determined by its symmetry. Changing the symmetry via a photoinduced phase transition offers new ways to manipulate material properties on ultrafast timescales. However, in…
We develop a highly efficient method to numerically simulate thermal fluctuations and correlations in non-relativistic continuous bosonic one-dimensional systems. We start by noticing the equivalence of their description through the…
We compute the transient dynamics of phonons in contact with high energy "hot" charge carriers in 12 polar and non-polar semiconductors, using a first-principles Boltzmann transport framework. For most materials, we find that the decay in…
Recent progress in the development of quantum technologies has enabled the direct investigation of dynamics of increasingly complex quantum many-body systems. This motivates the study of the complexity of classical algorithms for this…
Although the rutile structure of TiO$_2$ is stable at high temperatures, the conventional quasiharmonic approximation predicts that several acoustic phonons decrease anomalously to zero frequency with thermal expansion, incorrectly…
We discuss a semiclassical approach to solve the quantum impurity model within non-equilibrium dynamical mean-field theory for electron-lattice models. The effect of electronic fluctuations on the phonon is kept beyond Ehrenfest dynamics,…
We study dynamical correlations of two coupled large spins depending on the time and on the spin quantum numbers. In the high-temperature approximation, we obtain analytical expressions for the mutual informations, quantum and classical…
A comprehensive picture of polaron and bipolaron physics is essential to understand the optical absorption spectrum in many materials with electron-phonon interactions. In particular, the finite-temperature properties are of interest since…
Systems subject to a high-frequency drive can spend an exponentially long time in a prethermal regime, in which novel phases of matter with no equilibrium counterpart can be realized. Due to the notorious computational challenges of quantum…
Self-consistent phonon (SCP) theory and its application in computing thermodynamic properties of materials are reviewed from a historical perspective. Various more recent implementations based on first-principles electronic structure…
In this work we present a formalism to describe non equilibrium conditions in systems with a discretized energy spectrum, such as quantum systems. We develop a formalism based on a combination of Gibbs-Shannon entropy and information…
At high temperature the infrared modes of a weakly coupled quantum field theory can be treated nonperturbatively in real time using the classical field approximation. We use this to introduce a nonperturbative approach to the calculation of…
Progress in the development of coupled atomistic-continuum methods for simulations of critical dynamic material behavior has been hampered by a spurious wave reflection problem at the atomistic-continuum interface. This problem is mainly…
We present a numerical method to evaluate partition functions and associated correlation functions of inhomogeneous 2--D classical spin systems and 1--D quantum spin systems. The method is scalable and has a controlled error. We illustrate…
Phonons are fundamentally important for many materials properties, including thermal and electronic transport, superconductivity, and structural stability. Here, we describe a method to compute phonons in correlated materials using…
Inspired by some recent experiments and numerical works related to nanoresonators, we perform classical molecular dynamics simulations to investigate the thermal expansion and the ability of the device to act as a strain sensor assisted by…