Related papers: Linear Response Properties of Solvated Systems: A …
Here we study the polaronic transport through molecules weakly connected to metallic electrodes in the nonlinear response regime. Molecule itself is treated as a quantum dot with discrete energy levels, its connection to the electrodes is…
We derive a closed equation of motion for the current density of an inhomogeneous quantum many-body system under the assumption that the time-dependent wave function can be described as a geometric deformation of the ground-state wave…
The impact of different linearisation and iterative solution strategies for fully-coupled pressure-based algorithms for compressible flows at all speeds is studied, with the aim of elucidating their impact on the performance of the…
The molecular polarizability describes the tendency of a molecule to deform or polarize in response to an applied electric field. As such, this quantity governs key intra- and inter-molecular interactions such as induction and dispersion,…
We analyze a system of reacting elements harmonically coupled to nearest neighbors in the continuum limit. An analytic solution is found for traveling waves. The procedure is used to find oscillatory as well as solitary waves. A comparison…
Development of the electronic kinetic-energy density functional is a subject of major interest in theoretical physics and chemistry. In this work, the nonlocal kinetic-energy functional is developed in terms of the response function for the…
In this work, we study the existence of various classes of standing waves for a nonlinear Schr\"odinger system with quadratic interaction, along with a harmonic or partially harmonic potential. We establish the existence of ground-state…
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…
We consider nonlinear effects in scattering of light by a periodic structure supporting optical bound states in the continuum. In the spectral vicinity of the bound states the scattered electromagnetic field is resonantly enhanced…
The dielectric behavior of a linear cluster of two or more living cells connected by tight junctions is analyzed using a spectral method. The polarizability of this system is obtained as an expansion over the eigenmodes of the linear…
Using molecular dynamics simulations, we determine the linear and nonlinear viscoelastic properties of a model polymer melt in the unentangled regime. Several approaches are compared for the computation of linear moduli, including…
We introduce a new linear response method to study the lattice dynamics of materials with strong correlations. It is based on a combination of dynamical mean field theory of strongly correlated electrons and the local density functional…
Molecular adsorption on surfaces plays an important part in catalysis, corrosion, desalination, and various other processes that are relevant to industry and in nature. As a complement to experiments, accurate adsorption energies can be…
We develop an exact computational method based on numerical X-propagators for solving polaron models with arbitrary nonlinear couplings of local vibration modes to the electron density and magnitude of the hopping amplitude. Our approach…
We present some numerical results for nonlinear quantum walks (NLQWs) studied by the authors analytically \cite{MSSSS18DCDS, MSSSS18QIP}. It was shown that if the nonlinearity is weak, then the long time behavior of NLQWs are approximated…
Earlier, using phenomenological approach, we showed that in some cases polarizable models of condensed phase systems can be reduced to nonpolarizable equivalent models with scaled charges. Examples of such systems include ionic liquids,…
Quantum impurity solvers are the computational bottleneck of quantum embedding approaches to correlated materials, such as dynamical mean-field theory (DMFT). We show that neural networks trained on synthetic, material-agnostic data learn…
Existing smart composite piezoelectric beam models in the literature mostly ignore the electro-magnetic interactions and adopt the linear elasticity theory. However, these interactions substantially change the controllability and…
The response of an isolated granular fluid to small perturbations of the hydrodynamic fields is considered. The corresponding linear response functions are identified in terms of a formal solution to the Liouville equation including the…
Nonlinear behavior of electro-osmosis in dilute non-adsorbing polymer solutions with low salinity is investigated with Brownian dynamics simulations and a kinetic theory. In the Brownian simulations, the hydrodynamic interaction between the…