Related papers: First-Principles Calculations at Constant Polariza…
First-principles simulations have played a crucial role in deepening our understanding of the thermodynamic properties of water, and machine learning potentials (MLPs) trained on these first-principles data widen the range of accessible…
A first-principles approach for calculating ion separation in solution through two-dimensional (2D) membranes is proposed and applied. Ionic energy profiles across the membrane are obtained first, where solvation effects are simulated…
Shape estimation for transparent objects is challenging due to their complex light transport. To circumvent these difficulties, we leverage the Shape from Polarization (SfP) technique in the Long-Wave Infrared (LWIR) spectrum, where most…
Variational integrators are well-suited for simulation of mechanical systems because they preserve mechanical quantities about a system such as momentum, or its change if external forcing is involved, and holonomic constraints. While they…
Modern polarization theory yields surface bound charge associated with spontaneous polarization of bulk. However, understanding polarization in nano systems also requires a proper treatment of charge transfer between surface dangling bonds.…
In this paper, we consider numerical approximations for solving the inductionless magnetohydrodynamic (MHD) equations. By utilizing the scalar auxiliary variable (SAV) approach for dealing with the convective and coupling terms, we propose…
We consider a disordered topological insulator thin film placed on the top of a ferromagnetic insulator with a perpendicular exchange field $M$ and subjected to a perpendicular electric field. The presence of ferromagnetic insulator causes…
Polarization of radiation is a powerful tool to study cosmic magnetism and analysis of polarization can be used as a diagnostic tool for large-scale structures. In this paper, we present a solid theoretical foundation for using polarized…
Oxides have many potentially desirable characteristics for thermoelectric applications, including low cost and stability at high temperatures, but thus far there are few known high $zT$ $n$-type oxide thermoelectrics. In this work, we use…
We propose an efficient, accurate and reliable simulation scheme for the stochastic-alpha-beta-rho (SABR) model. The two challenges of the SABR simulation lie in sampling (i) integrated variance conditional on terminal volatility and (ii)…
This study presents fast and accurate analytical methods for transient thermal modeling in multi-layer composites with an arbitrary number of layers. The proposed approach accounts for internal heat generation and non-homogeneities in the…
We present a numerical scheme that can be combined with any fixed boundary finite element based Poisson or Grad-Shafranov solver to compute the first and second partial derivatives of the solution to these equations with the same order of…
The polarisation set of a vector-valued distribution generalises the wavefront set and captures fibre-directional information about its singularities in addition to their phase space description. Motivated by problems in quantum field…
We apply relativistic many-body methods to compute static differential polarizabilities for transitions inside the ground-state hyperfine manifolds of monovalent atoms and ions. Knowing this transition polarizability is required in a number…
The structural, electronic, elastic and optical properties of tetragonal (P4mm) phase of Pb0.5Sn0.5TiO3 (PSTO) and Pb0.5Sn0.5Ti0.5(Zr0.5)O3 (PSTZO) are examined by first-principles calculations based on the density functional theory (DFT)…
Advanced theoretical techniques that combine the linearized coupled-cluster method, configuration interaction method, and perturbation theory are used to calculate energy levels, ionization potentials, electron affinities, field isotope…
Inversion techniques applied to the radiative transfer equation for polarized light are capable of inferring the physical parameters in the solar atmosphere (temperature $T$, magnetic field ${\bf B}$, and line-of-sight velocity $v_{\rm…
Details are presented of an efficient formalism for calculating transmission and reflection matrices from first principles in layered materials. Within the framework of spin density functional theory and using tight-binding muffin-tin…
We present a numerical model that simulates the current-voltage (I-V) characteristics of materials that exhibit percolation conduction. The model consists of a two dimensional grid of exponentially different resistors in the presence of an…
The open problem of determining the exact value of the $n$-th linear polarization constant $c_n$ of $\R^n$ has received considerable attention over the past few years. This paper makes a contribution to the subject by providing a new lower…