Related papers: Machine learning nonequilibrium phase transitions …
We describe an ab initio method for calculating the electronic structure, electronic transport, and forces acting on the atoms, for atomic scale systems connected to semi-infinite electrodes and with an applied voltage bias. Our method is…
We present a differentiable soft-body physics simulator that can be composed with neural networks as a differentiable layer. In contrast to other differentiable physics approaches that use explicit forward models to define state…
We theoretically analyzed inelastic effects in the electron transport through molecular junctions originating from electron-vibron interactions. The molecular bridge was simulated by a periodic chain of identical interacting hydrogen-like…
The nonequilibrium dynamics of correlated many-particle systems is of interest in connection with pump-probe experiments on molecular systems and solids, as well as theoretical investigations of transport properties and relaxation…
We consider an implementation of the adiabatic spin dynamics approach in a tight-binding description of the electronic structure. The adiabatic approximation for spin-degrees of freedom assumes that the faster electronic degrees of freedom…
During the past decades, approximate Kohn-Sham density-functional theory schemes garnered many successes in computational chemistry and physics; yet the performance in the prediction of spin state energetics is often unsatisfactory. By…
We construct a fast, transferable, general purpose, machine-learning interatomic potential suitable for large-scale simulations of $N_2$. The potential is trained only on high quality quantum chemical molecule-molecule interactions, no…
Real-time simulation of elastic structures is essential in many applications, from computer-guided surgical interventions to interactive design in mechanical engineering. The Finite Element Method is often used as the numerical method of…
Nonequilibrium phase transition plays a pivotal role in a broad physical context from condensed matter to cosmology. Tracking the formation of non-equilibrium phases in condensed matter is challenging and requires a resolution of the…
We numerically investigate the role of mechanical stress in modifying the conductivity properties of the cardiac tissue and its impact in computational models for cardiac electromechanics. We follow a theoretical framework recently proposed…
The trajectory surface hopping method has been widely used in the simulation of charge transport in organic semiconductors. In the present study, we employ the machine learning (ML) based Hamiltonian to simulate the charge transport in…
Polaritonic lattices offer a unique testbed for studying nonlinear driven-dissipative physics. They show qualitative changes of a steady state as a function of system parameters, which resemble non-equilibrium phase transitions. Unlike…
Considering von Neumann expression for reduced density matrix as thermodynamic entropy of a system strongly coupled to baths, we use nonequilibrium Green's function (NEGF) techniques to derive bath and energy resolved expressions for…
In this paper we develop the Non-Equilibrium Green's Function (NEGF) formalism for a dissipative molecular junction that consists of a central molecular system with one-dimensional electronic transport coupled to a phonon environment and…
We simulate high-pressure hydrogen in its liquid phase close to molecular dissociation using a machine-learned interatomic potential. The model is trained with density functional theory (DFT) forces and energies, with the…
The dynamics of strongly correlated fermions following an external excitation reveals extremely rich collective quantum effects. Examples are fermionic atoms in optical lattices, electrons in correlated materials, and dense quantum plasmas.…
Integrable and non-integrable systems have very different transport properties. In this work, we highlight these differences for specific one dimensional models of interacting lattice fermions using numerical exact diagonalization. We…
Charged systems interacting via Coulomb forces can be efficiently simulated by introducing a local, diffusing degree of freedom for the electric field. This paper formulates the continuum electrodynamic equations corresponding to the…
We study a nonequilibrium Ising model that stochastically evolves under the simultaneous operation of several spin-flip mechanisms. In other words, the local magnetic fields change sign randomly with time due to competing kinetics. This…
Coherent electronic transport through a molecular device is studied using non-equilibrium Green's function (NEGF) formalism. Such device is made of a carbon nanowire which is connected to ferromagnetic electrodes. The molecule itself is…