53 citations · 170 across the 16 of their papers we have counts for
8 papers · 1 filter
Density-functional theory calculation of hydrogen solubility in cubic silicon carbide at finite temperatures
Jonathan S. Evarts, Anne Chaka, Towfiq Ahmed
An ab initio framework using density-functional theory has been developed to predict hydrogen solubility in both pristine and defective \b{eta}-SiC. This study is motivated by the…
Theoretical study of high harmonic generation in monolayer NbSe
Daniel A. Rehn, Towfiq Ahmed, Jinkyoung Yoo +2
High harmonic generation (HHG) is a powerful probe of electron dynamics on attosecond to femtosecond timescales and has been successfully used to detect electronic and structural c…
A real-time TDDFT study of femtosecond laser driven monolayer NbSe2
Towfiq Ahmed, Jinkyoung Yoo, Rohit Prasankumar +1
High harmonic generation (HHG) spectra have the potential to show novel signatures of ordered phases in condensed matter. We studied the femtosecond laser-driven electronic respons…
Combining electronic structure and many-body theory with large data-bases: a method for predicting the nature of 4f states in Ce compounds
Heike. C. Herper, Towfiq. Ahmed, John. M. Wills +5
Here we present the first large scale investigation of electronic properties and correlated magnetism in Ce-based compounds accompanied by a systematic study of the electronic stru…
Vibrational Signatures in the THz Spectrum of 1,3-DNB: A First-Principles and Experimental Study
Towfiq Ahmed, Abul K. Azad, Raja Chellappa +5
Understanding the fundamental processes of light-matter interaction is important for detection of explosives and other energetic materials, which are active in the infrared and ter…
Proximity-induced magnetism in transition-metal substituted graphene
Charles B. Crook, Costel Constantin, Towfiq Ahmed +3
We investigate the interactions between two identical magnetic impurities substituted into a graphene superlattice. Using a first-principles approach, we calculate the electronic a…
Graphene/MoS2 van der Waals Bilayer as the Anode Material for Next Generation Li-ion Battery: A First-Principles Investigation
Towfiq Ahmed, N. A. Modine, Jian-Xin Zhu
We performed density functional theory (DFT) calculations for a bi-layered heterostructure combining a graphene layer with a MoS2 layer with and without intercalated Li atoms. Our…
Optical Properties of Organometallic Perovskite: An ab initio Study using Relativistic GW Correction and Bethe-Salpeter Equation
Towfiq Ahmed, C. La-O-Vorakiat, T. Salim +3
In the development of highly efficient photovoltaic cells, solid perovskite systems have demonstrated unprecedented promise, with the figure of merit exceeding nineteen percent of…