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We introduce the unification of dynamical mean field theory (DMFT) and linear-scaling density functional theory (DFT), as recently implemented in ONETEP, a linear-scaling DFT package, and TOSCAM, a DMFT toolbox. This code can account for…
Static electric response properties of atoms and molecules are reported within the real-space Cartesian grid implementation of pseudopotential Kohn-Sham (KS) density functional theory (DFT). A detailed systematic investigation is made for a…
Photon-induced electronic excitations are ubiquitously observed in organic chromophore. In this context, we present a simple, alternative time-independent DFT procedure, for computation of single-particle excitation energies, in particular,…
The Bethe-Salpeter formalism represents the most accurate method available nowadays for computing neutral excitation energies and optical spectra of crystalline systems from first principles. Bethe-Salpeter calculations yield very good…
As semiconductor technologies continue to scale down to the nanoscale, the efficient prediction of material properties becomes increasingly critical. The tight-binding (TB) method is a widely used semi-empirical approach that offers a…
We implemented a nanoelectronic interface between graphene field effect transistors (FETs) and soluble proteins. This enables production of bioelectronic devices that combine functionalities of the biomolecular and inorganic components. The…
The understanding and modeling of inelastic scattering of thermal phonons at a solid/solid interface remain an open question. We present a fully quantum theoretical scheme to quantify the effect of anharmonic phonon-phonon scattering at an…
Electronic Energy Transfer (EET) between chromophores is fundamental in many natural light-harvesting complexes, serving as a critical step for solar energy funneling in photosynthetic plants and bacteria. The complicated role of the…
We present a systematic Density Functional Theory (DFT) study of geometries and energies of the nucleic acid DNA bases (guanine, adenine, cytosine and thymine) and 30 different DNA base-pairs. We use a recently developed linear-scaling DFT…
Topological insulator field-effect transistors (TIFETs) built on 2-D quantum spin Hall insulators are being considered as advanced logic transistors due to their potentially superior performance originating from the dissipationless edge…
The electronic wavefunctions of an atom or molecule are affected by its interactions with its environment. These interactions dictate electronic and optical processes at interfaces, and is especially relevant in the case of thin film…
Spectroscopic and optical properties of nanosystems and point defects are discussed within the framework of Green's function methods. We use an approach based on evaluating the self-energy in the so-called GW approximation and solving the…
As emphasized in a recent review article [Chem. Rev. 122, 14180 (2022)], organic solar cell (OSC) photoconversion efficiency has been rapidly evolving with results increasingly comparable to those of traditional inorganic solar cells.…
This is a follow-up of our recently proposed work on pseudopotential calculation (Ref. [21]) of atoms and molecules within DFT framework, using cartesian coordinate grid. Detailed results are presented to demonstrate the usefulness,…
Interfacing artificial functional materials and living neuronal tissues is at the forefront of bio-nano-technology. Attempts have been so far based onto microscale processing of metals and inorganic semiconductors as electrodes or…
We present a method to systematically study multi-photon transmission in one dimensional systems comprised of correlated quantum emitters coupled to input and output waveguides. Within the Green's function approach of the scattering matrix…
In this letter, we highlight the enhanced functionalization of the electronic and optical properties in the hybrid heterojunction of 1D Tellurene with 2D monolayer of Graphene and MoS2 in both lateral and vertical geometries, having…
A necessary first step in the development of technologies such as artificial photosynthesis is understanding the photoexcitation process within the basic building blocks of naturally-occurring light harvesting complexes (LHCs). The most…
In this paper we investigate the effect of Cd doping at ultra-low concentrations in SnO$_2$ both experimentally, by measuring the temperature dependence of the electric quadrupole hyperfine interactions with time-differential perturbed…
A low-cost approach for stochastically sampling static exchange during TDHF-type propagation is presented. This enables the use of an excellent hybrid DFT starting point for stochastic GW quasiparticle energy calculations. Generalized…