A5012487499- Advanced Chemical Physics Studies
- Machine Learning in Materials Science
- Advanced Data Storage Technologies
- Astro and Planetary Science
- Thermal Expansion and Ionic Conductivity
- Semiconductor materials and devices
- X-ray Diffraction in Crystallography
- Astronomy and Astrophysical Research
- Water Quality Monitoring Technologies
- Spectroscopy and Quantum Chemical Studies
- Scientific Computing and Data Management
- Biofield Effects and Biophysics
- Semiconductor Quantum Structures and Devices
- Thermal Radiation and Cooling Technologies
- Strong Light-Matter Interactions
- Ammonia Synthesis and Nitrogen Reduction
- Advanced Chemical Sensor Technologies
- GaN-based semiconductor devices and materials
- Mathematical Approximation and Integration
- Wireless Body Area Networks
- Catalysis and Oxidation Reactions
- IoT-based Smart Home Systems
- nanoparticles nucleation surface interactions
- Sensor Technology and Measurement Systems
- Particle Detector Development and Performance
University of Bristol
2019-2025
Max Planck Institute for the Structure and Dynamics of Matter
2025
Humboldt-Universität zu Berlin
2023
University of Oxford
2016
DFTB+ is a versatile community developed open source software package offering fast and efficient methods for carrying out atomistic quantum mechanical simulations. By implementing various approximating density functional theory (DFT), such as the based tight binding (DFTB) extended method, it enables simulations of large systems long timescales with reasonable accuracy while being considerably faster typical than respective ab initio methods. Based on DFTB framework, additionally offers...
Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties various molecular solid-state systems. Their importance to fields, including materials science, sciences, computational chemistry device physics, is underscored by the large fraction available public supercomputing resources devoted these calculations. As we enter exascale era, exciting new opportunities increase simulation numbers, sizes, accuracies...
Colloidal semiconductor nanoplatelets exhibit quantum size effects due to their thickness of only few monolayers, together with strong optical band-edge transitions facilitated by large lateral extensions. In this article we demonstrate room temperature coupling the light and heavy hole exciton CdSe photonic modes an open planar microcavity. Vacuum Rabi splittings $66 \pm 1$ meV $58 are observed for excitons respectively, a polariton-mediated hybridisation both transitions. By measuring...
We describe the a new molecular simulation package that is designed for ab initio dynamics simulations of and condensed-phase chemical reactions other processes, with particular focus on mean-field quantum embedding methods electronic structure.
Azizi et al., (2023). Time-frequency component of the GreenX library: minimax grids for efficient RPA and \textit{GW} calculations. Journal Open Source Software, 8(90), 5570, https://doi.org/10.21105/joss.05570
A novel formulation is presented for the treatment of electrostatics in periodic GFN1-xTB tight-binding model. Periodic hindered by functional form second-order electrostatics, which only recovers Coulombic behavior at large interatomic distances and lacks a closed-form solution its Fourier transform. We address this introducing binomial expansion Klopman–Ohno function to partition short- long-range interactions, enabling use generalized Ewald summation electrostatic energy. This approach...
We describe the a new molecular simulation package that is designed for ab initio dynamics simulations of and condensed-phase chemical reactions other processes, with particular focus on mean-field quantum embedding methods electronic structure.
We describe the a new molecular simulation package that is designed for ab initio dynamics simulations of and condensed-phase chemical reactions other<br>processes, with particular focus on mean-field quantum embedding methods electronic structure.<br>
Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties various molecular solid-state systems. Their importance to fields, including materials science, sciences, computational chemistry device physics, is underscored by the large fraction available public supercomputing resources devoted these calculations. As we enter exascale era, exciting new opportunities increase simulation numbers, sizes, accuracies...
The GW approximation within many-body perturbation theory is the state of art for computing quasiparticle energies in solids. Typically, Kohn-Sham (KS) eigenvalues and eigenfunctions, obtained from a Density Functional Theory (DFT) calculation are used as starting point to build Green's function G screened Coulomb interaction W, yielding one-shot G0W0 selfenergy if no further update these quantities made. Multiple implementations exist both DFT subsequent calculation, leading possible...