529 citations · 530 across the 7 of their papers we have counts for
10 papers · 1 filter
Accidental accuracy and formal consistency in +BSE: Exact benchmarks and regime-dependent error cancellation
Michael O. Atambo
Standard many-body perturbation theory for optical excitations combines the approximation for quasiparticle energies with the Bethe-Salpeter equation (BSE) for the electron-ho…
Parity-selected Bethe-Salpeter equation: symmetry-adapted regularization of the exciton-phonon self-energy in polar semiconductors
Michael O. Atambo
Finite-temperature Bethe-Salpeter calculations of exciton-phonon self-energies in polar materials are bottlenecked by the Fröhlich divergence of the intra-1s scattering vertex. We…
Parity-controlled electron-hole interference in exciton-phonon coupling
Michael O. Atambo
We demonstrate that exciton-phonon coupling in polar semiconductors is governed by a parity-controlled interference selection rule. By performing an exact multipole expansion of th…
Exact benchmarks for the plasmon-pole approximation: Multi-scale screening and the breakdown of the quasiparticle picture
Michael O. Atambo
The approximation is the gold standard for calculating quasiparticle band structures, yet its computational cost frequently necessitates the use of the plasmon-pole approximat…
Symmetry-protected intraband exciton-phonon scattering and its breakdown by mass asymmetry
Michael O. Atambo
The coupling of excitons to lattice vibrations is typically treated via phenomenological models that artificially separate long-range Fröhlich and short-range Holstein interactions…
Unraveling the effects of anionic vacancies and temperature on mechanical properties of NbC and NbN: Insights from Quantum Mechanical Study
P. W. Muchiri, K. K. Korir, N. W. Makau +2
Transition metal carbides and nitrides (TMCNs), such as niobium carbide (NbC) and niobium nitride (NbN), are of great technological interest due to their exceptional hardness, high…
On the Automation of High Throughput Modeling of Adsorption In Porous Zeolitic Imidazolate Frameworks
Michael O. Atambo, Korir Kiptiemoi
The zeolitic imidazolate frameworks (ZIF) have emerged as a promising candidate for catalysis, carbon-dioxide (CO) capture and storage as well as flue gas separation due to t…
Thermoelastic Properties Of The Ti2AlC MAX Phase: An Ab Initio Study
Bill Clintone Oyomo, Leah Wairimu Mungai, Geoffrey Arusei +4
MAX phases are used on an industrial scale in the transportation, armour, and furnace development sectors, among others. However, data on the dynamical properties of these material…
High Throughput Screening of Ternary Nitrides with Convolutional Neural Networks
Antony A. Ayieko, Michael O. Atambo, George O. Amolo
The development of new materials is a core aspect of advancement in synthesis and application for industry. There is a vast number of possible chemical permutations of the basic el…
Many-body perturbation theory calculations using the yambo code
D. Sangalli, A. Ferretti, H. Miranda +17
yambo is an open source project aimed at studying excited state properties of condensed matter systems from first principles using many-body methods. As input, yambo requires groun…