Related papers: Machine learning nonequilibrium phase transitions …
Predicting solid-solid phase transitions remains a long-standing challenge in materials science. Solid-solid transformations underpin a wide range of functional properties critical to energy conversion, information storage, and thermal…
A basic challenge in experimental physics is the extraction of information related to variables that are not directly measured. The challenge is particularly severe in quantum systems where one may be interested in correlations of operators…
We study numerically an inhomogeneous Ising lattice gas with short-range interactions where different sectors are in contact with thermal baths at different temperatures. Inside the different sectors particles jump to empty sites following…
The use of ensemble Monte Carlo (EMC) methods for the simulation of transport in semiconductor devices has become extensive over the past few decades. This method allows for simulation utilizing particles while addressing the full physics…
We present a microscopic model, describing current-driven switching in metallic atomic-size contacts. Applying a high current through an atomic-size contact, creates a strong electronic nonequilibrium that excites vibrational modes by…
The formalism for exactly calculating the retarded and advanced Green's functions of strongly correlated lattice models in a uniform electric field is derived within dynamical mean-field theory. To illustrate the method, we solve for the…
We consider the electron transport properties through fully interacting nanoscale junctions beyond the linear-response regime. We calculate the current flowing through an interacting region connected to two interacting leads, with…
Materials engineering using atomistic modeling is an essential tool for the development of qubits and quantum sensors. Traditional density-functional theory (DFT) does however not adequately capture the complete physics involved, including…
We employ the "learning by confusion" technique, an unsupervised machine learning approach for detecting phase transitions, to analyze quantum Monte Carlo simulations of the two-dimensional Holstein model--a fundamental model for…
We study the dynamics of screening in photo-doped Mott insulators with long-ranged interactions using a nonequilibrium implementation of the $GW$ plus extended dynamical mean field theory ($GW$+EDMFT) formalism. Our study demonstrates that…
Understanding material surfaces and interfaces is vital in applications like catalysis or electronics. By combining energies from electronic structure with statistical mechanics, ab initio simulations can in principle predict the structure…
We consider the Hubbard-Holstein model in the adiabatic limit to investigate the effects of electron-electron interactions on the electron-phonon coupling. To this aim we compute at any momentum and filling the static charge susceptibility…
Kinetic equations governing time evolution of positions and momenta of atoms in extended systems are derived using quantum-classical ensembles within the Non-Equilibrium Statistical Operator Method (NESOM). Ions are treated classically,…
We study the motion (translational, vibrational, and rotational) of a diatomic impurity immersed in an electron liquid and exposed to electronic current. An approach based on the linear response time-dependent density functional theory…
Simulating the irreversible quantum dynamics of exciton and electron transfer problems poses a nontrivial challenge. Because the irreversibility of the system dynamics is a result of quantum thermal activation and dissipation caused by the…
Molecules in molecular junctions are subject to current-induced forces that can break chemical bonds, induce reactions, destabilize molecular geometry, and halt the operation of the junction. Theories behind current-driven molecular…
We present a nonequilibrium strong-coupling approach to inhomogeneous systems of ultracold atoms in optical lattices. We demonstrate its application to the Mott-insulating phase of a two-dimensional Fermi-Hubbard model in the presence of a…
The relentless pursuit of miniaturization and performance enhancement in electronic devices has led to a fundamental challenge in the field of circuit design and simulation: how to accurately account for the inherent stochastic nature of…
We extend the nonequilibrium dynamical mean field (DMFT) formalism to inhomogeneous systems by adapting the "real-space" DMFT method to Keldysh Green's functions. Solving the coupled impurity problems using strong-coupling perturbation…
One of the most important problems in nanoelectronic device theory is to estimate how fast or how slow a quantum device can turn on/off a current. For an arbitrary noninteracting phase-coherent device scattering region connected to the…