88 citations · 115 across the 17 of their papers we have counts for
10 papers · 1 filter
ChargeFlow: Flow-Matching Refinement of Charge-Conditioned Electron Densities
Tri Minh Nguyen, Sherif Abdulkader Tawfik, Truyen Tran +1
Accurate charge densities are central to electronic-structure theory, but computing charge-state-dependent densities with density functional theory remains too expensive for large-…
Embedding material graphs using the electron-ion potential: application to material fracture
Sherif Abdulkader Tawfik, Tri Minh Nguyen, Salvy P. Russo +3
At the heart of the flourishing field of machine learning potentials are graph neural networks, where deep learning is interwoven with physics-informed machine learning (PIML) arch…
Naturally-meaningful and efficient descriptors: machine learning of material properties based on robust one-shot ab initio descriptors
Sherif Abdulkader Tawfik, Salvy P. Russo
Establishing a data-driven pipeline for the discovery of novel materials requires the engineering of material features that can be feasibly calculated and can be applied to predict…
Van der Waals forces control ferroelectric-antiferroelectric ordering in ABP2X6 laminar materials
Jeffrey R. Reimers, Sherif Abdulkader Tawfik, Michael J. Ford
We show how van der Waals (vdW) forces outcompete covalent and ionic forces to control ferroelectric ordering in CuInP2S6 nanoflakes as well as in CuInP2S6 and CuBiP2Se6 crystals.…
van der Waals forces control the internal chemical structure of monolayers within ABP2X6 lamellar materials
Sherif Abdulkader Tawfik, Jeffrey R. Reimers, Catherine Stampfl +1
Following the recent demonstration that van der Waals forces control the ferroelectric ordering of layers within nanoflakes and bulk samples of CuBiP2Se6 and CuInP2S6, it is demons…
Superconductivity in intercalated buckled two-dimensional materials: KGe
Sherif Abdulkader Tawfik, Catherine Stampfl, Michael J. Ford
Germanene has emerged as a novel two-dimensional material with various interesting properties and applications. Here we report the possibility of superconductivity in a stable pota…
Evaluation of van der Waals density functionals for layered materials
Sherif Abdulkader Tawfik, Tim Gould, Catherine Stamp +1
In 2012, Bjorkman et al. posed the question "Are we van der Waals ready?" [J. Phys.: Condens. Matter, 2012, 24, 424218] about the ability of ab initio modelling to reproduce van de…
First principles investigation of quantum emission from hBN defects
Sherif Abdulkader Tawfik, Sajid Ali, Marco Fronzi +6
Hexagonal boron nitride (hBN) has recently emerged as a fascinating platform for room-temperature quantum photonics due to the discovery of robust visible light single-photon emitt…
Near-perfect spin filtering and negative differential resistance in an Fe(II)S complex
Sherif Abdulkader Tawfik, Leigh Weston, X. Y. Cui +2
Density functional theory and nonequilibrium Green's function calculations have been used to explore spin-resolved transport through the high-spin state of an iron(II)sulfur single…
First Principles Calculation of Field Emission from Carbon Nanotubes With Nitrogen and Boron Doping
Sherif Tawfik, Salah Sheikh, Noha Salem
We investigate the field emission properties of nitrogenated and boronated carbon nanotubes using time-dependent density functional theory, were the wave function propagation is pe…