699 citations · 1.2k across the 23 of their papers we have counts for
23 papers
Ab initio study of the structure and properties of amorphous silicon hydride from accelerated molecular dynamics simulations
Raymond Atta-Fynn, Somilkumar J. Rathi, Harsh Arya +1
This paper presents a large-scale simulation study of amorphous silicon hydride (-SiH) with an emphasis on the structure and properties…
Ab initio studies of the impact of the Debye-Waller factor on the structural and dynamical properties of amorphous semiconductors: The case of -Si
Devilal Dahal, Raymond Atta-Fynn, Stephen R. Elliott +1
This paper presents a first-principles study of the Debye-Waller factor and the Debye temperature for amorphous silicon (-Si) from lattice-dynamical calculations and direct mole…
NWChem: Past, Present, and Future
E. Aprà, E. J. Bylaska, W. A. de Jong +111
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts…
Disorder by design: A data-driven approach to amorphous semiconductors without total-energy functionals
Dil K. Limbu, Stephen R. Elliott, Raymond Atta-Fynn +1
This paper addresses a difficult inverse problem that involves the reconstruction of a three-dimensional model of tetrahedral amorphous semiconductors via inversion of diffraction…
Temperature-induced nanostructural evolution of hydrogen-rich voids in amorphous silicon: A first-principles study
Parthapratim Biswas, Durga Paudel, Raymond Atta-Fynn +1
The paper presents an study of temperature-induced nanostructural evolution of hydrogen-rich voids in amorphous silicon. By using large -Si models, obtained from c…
Atomistic simulation of nearly defect-free models of amorphous silicon: An information-based approach
Dil K. Limbu, Raymond Atta-Fynn, Parthapratim Biswas
We present an information-based total-energy optimization method to produce nearly defect-free structural models of amorphous silicon. Using geometrical, structural and topological…