Related papers: AMMCR: Ab-initio model for mobility and conductivi…

We construct the Einstein-axions AdS black hole from Born-Infeld electrodynamics. Various DC transport coefficients of the dual boundary theory are computed. The DC electric conductivity depends on the temperature, which is a novel property…

This work proposes a new efficient approach for calculating the bending stiffness of two-dimensional materials using simple atomistic tests on small periodic unit cells. The tests are designed such that bending deformations are dominating…

There are various quantum chemical approaches for an ab initio description of transfer integrals within the framework of Marcus theory in the context of electron transfer reactions. In our article we aim to calculate transfer integrals in…

Simulations of charge transport in amorphous semiconductors are often performed in microscopically sized systems. As a result, charge carrier mobilities become system-size dependent. We propose a simple method for extrapolating a…

With the advent of new synthesis and large-scale production technologies, nanostructured gas-adsorbent materials (GAM) like carbon nanocomposites and metal-organic frameworks are becoming increasingly more influential in our everyday lives.…

Large statically indeterminate truss and frame structures exhibit complex load-bearing behavior, and redundancy matrices are helpful for their analysis and design. Depending on the task, the full redundancy matrix or only its diagonal…

FFT-based solvers are increasingly used by many researcher groups interested in modelling the mechanical behavior associated to a heterogeneous microstructure. A development is reported here that concerns the viscoelastic behavior of…

We develop the holographic formulation of transport in strongly coupled two-layer systems. We identify a dc conductivity, sigma^dc, that is finite even in a translationally invariant setup, and universal for CFTs with a gravity dual. The…

Coupled spin-lattice dynamics (SLD) underlie a wide range of magnetic phenomena, yet a unified first-principles framework that propagates both degrees of freedom without empirical parameterization has remained elusive. We present a fully ab…

Dynamic mode decomposition (DMD) is a recently developed tool for the analysis of the behavior of complex dynamical systems. In this paper, we will propose an extension of DMD that exploits low-rank tensor decompositions of potentially…

We propose a self-consistent method for electronic structure calculations of correlated systems, which combines the local spin-density approximation (LSDA) and the dynamical mean field theory (DMFT). The LSDA part is based on the exact…

In the nested limit of the spin-fermion model for the cuprates, one-dimensional physics in the form of half-filled two-leg ladders emerges. We show that the renormalization group flow of the corresponding ladder is towards the d-Mott phase,…

We present full quantum mechanical conductance calculations of a quantum point contact (QPC) performed in the framework of the density functional theory (DFT) in the local spin-density approximation (LDA). We show that a spin-degeneracy of…

Monte Carlo techniques play a central role in statistical mechanics approaches for connecting macroscopic thermodynamic and kinetic properties to the electronic structure of a material. This paper describes the implementation of Monte Carlo…

The structural parameters and electronic structure of rare-earth pnictides are calculated using density functional theory (DFT) with the Heyd, Scuseria, and Ernzerhof (HSE06) screened hybrid functional. We focus on RE-V compounds, with…

Recently we have introduced the microscopic response method (MRM) to compute the conductivity and Hall mobility for complex system with topological and thermal disorder, which is more convenient than the Kubo formula. We prove that for a…

In traditional finite-temperature Kohn-Sham density functional theory (KSDFT), the well-known orbitals wall restricts the use of first-principles molecular dynamics methods at extremely high temperatures. However, stochastic density…

We introduce a new multilevel domain decomposition method (MDD) for electronic structure calculations within semi-empirical and Density Functional Theory (DFT) frameworks. This method iterates between local fine solvers and global coarse…

In situations where the solution of a high-fidelity dynamical system needs to be evaluated repeatedly, over a vast pool of parametric configurations and in absence of access to the underlying governing equations, data-driven model reduction…

We present the results on the anomalous 2D transport behavior by employing Drude-Boltzmann transport theory and taking into account the realistic charge impurity scattering effects. Our results show quantitative agreement with the existing…