Related papers: InterPhon: Ab initio Interface Phonon Calculations…
An efficient implicit kinetic scheme is developed to solve the stationary phonon Boltzmann transport equation (BTE) based on the non-gray model including the phonon dispersion and polarization. Due to the wide range of the dispersed phonon…
Recent developments in path integral methodology have significantly reduced the computational expense of including quantum mechanical effects in the nuclear motion in ab initio molecular dynamics simulations. However, the implementation of…
One central challenge in understanding phonon thermal transport is a lack of experimental tools to investigate mode-based transport information. Although recent advances in computation lead to mode-based information, it is hindered by…
We make a very large realisation of a Gaussian white noise field, called PANPHASIA, public by releasing software that computes this field. Panphasia is designed specifically for setting up Gaussian initial conditions for cosmological…
EPIq (Electron-Phonon wannier Interpolation over k and q-points) is an open-source software for the calculation of electron-phonon interaction related properties from first principles.Acting as a post-processing tool for a…
We have used ab-initio density functional theory technique to understand the phase transitions and structural changes in various high temperature/pressure phases of LiAlO2. The electronic band structure as well as phonon spectra are…
We present a new efficient way to perform hybrid density functional theory (DFT) based electronic structure calculation. The new method uses an interpolative separable density fitting (ISDF) procedure to construct a set of numerical…
We present here a fully first-principles method for predicting the atomic structure of interfaces. Our method is based on the {\it ab initio} random structure searching (AIRSS) approach, applied here to treat two dimensional defects. The…
This paper presents a method for modelling interfacial mass transfer in Interface Capturing simulations of two-phase flow with phase change. The model enables mechanistic prediction of the local rate of phase change at the vapour-liquid…
This paper presents joint sampling frequency offset (SFO) estimation and compensation algorithms based on the Farrow structure. Unlike conventional approaches that treat estimation and compensation separately, the proposed framework…
This thesis details a Python-based software designed to calculate the Jones polynomial, a vital mathematical tool from Knot Theory used for characterizing the topological and geometrical complexity of curves in \( \mathbb{R}^3 \), which is…
We present here an augmented space recursive technique in the k-representation which include diagonal, off-diagonal and the environmental disorder explicitly : an analytic, translationally invariant, multiple scattering theory for phonons…
In astrophysical and cosmological analyses, the increasing quality and volume of astronomical data demand efficient and precise computational tools. This work introduces a novel adaptive algorithm for automatic knots (AutoKnots) allocation…
Phonons in single crystals of PrFeAsO_{1-y} are investigated using high-resolution inelastic x-ray scattering and ab initio pseudopotential calculations. Extensive measurements of several samples at temperatures spanning the magnetic…
We reveal new aspects of the interaction between plasmons and phonons in 2D materials that go beyond a mere shift and increase in plasmon width due to coupling to either intrinsic vibrational modes of the material or phonons in a supporting…
While the atomistic Green's function (AGF) method has the potential to compute spectrally resolved phonon transport across interfaces, most prior formulations of the AGF method provide only the total phonon transmission function that…
We present an \textit{ab initio} framework to calculate anharmonic phonon frequency and phonon lifetime that is applicable to severely anharmonic systems. We employ self-consistent phonon (SCPH) theory with microscopic anharmonic force…
Materials exhibit geometric structures across mesoscopic to microscopic scales, influencing macroscale properties such as appearance, mechanical strength, and thermal behavior. Capturing and modeling these multiscale structures is…
The identification of the interfacial molecules in fluid-fluid equilibrium is a long-standing problem in the area of simulation. We here propose a new point of view, making use of concepts taken from the field of computational geometry,…
We apply standard, first-principles calculations to a complete treatment of lattice dynamics in the harmonic approximation. The algorithm makes use of the straightforward ``frozen-phonon'' approach to the calculation of vibrational spectra…