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Optimizing the photovoltaic efficiency of dye-sensitized solar cells (DSSC) based on staggered gap heterojunctions requires a detailed understanding of sub-band gap transitions in the visible from the dye directly to the substrate's…
The primary computational challenge when simulating nonadiabatic ab initio molecular dynamics is the unfavorable compute costs of electronic structure calculations with molecular size. Simple electronic structure theories, like…
Nanophotonic devices excel at confining light into intense hot spots of the electromagnetic near fields, creating unprecedented opportunities for light-matter coupling and surface-enhanced sensing. Recently, all-dielectric metasurfaces with…
Interface dipole determines the electronic energy alignment in donor/acceptor interfaces and plays an important role in organic photovoltaics. Here we present a study combining first principles density functional theory (DFT) with…
We have performed a thorough computational study to assess the accuracy of density functional theory (DFT) methods in describing the interactions of CO2 with model alkali-earth-metal (AEM, Ca and Li) decorated carbon structures, namely…
The marriage between a two-dimensional layered material (2DLM) and a complex transition metal oxide (TMO) results in a variety of physical and chemical phenomena that would not have been achieved in either material alone. Interesting recent…
The engineering of the optical response of materials is a paradigm that demands microscopic-level accuracy and reliable predictive theoretical tools. Here we compare and contrast the dispersive permittivity tensor, using both a low-energy…
Selenium is a crucial earth-abundant and non-toxic semiconductor with a wide range of applications across the semiconductor industries. Selenium has drawn attention from scientific communities for its wide range of applicability: from…
This article reviews the application of the non-equilibrium Green's function formalism to the simulation of novel photovoltaic devices utilizing quantum confinement effects in low dimensional absorber structures. It covers well-known…
We present a time-domain iteration scheme for solving the Dynamical Mean-Field Theory (DMFT) self-consistent equations using retarded Green's functions in real time. Unlike conventional DMFT approaches that operate in imaginary time or…
We assess the capabilities of hydrodynamic density functional theory (DFT) to predict mass transfer across vapor-liquid interfaces by studying the response of an initially equilibrated pure component vapor-liquid system to the localized…
When calculating the optical absorption spectra of molecular crystals from first principles, the influence of the crystalline environment on the excitations is of significant importance. For such systems, however, methods to describe the…
Combining images with different exposure settings are of prime importance in the field of computational photography. Both transform domain approach and filtering based approaches are possible for fusing multiple exposure images, to obtain…
We study the interaction between a topological insulator nanoparticle and a quantum dot subject to an applied electric field. The electromagnetic response of the topological insulator is derived from axion electrodynamics in the quasistatic…
A key task in the emerging field of bioelectronics is the transduction between ionic/protonic and electronic signals at high fidelity. This is a considerable challenge since the two carrier types exhibit intrinsically different physics and…
There are successful applications of the holographic AdS/CFT correspondence to high energy and condensed matter physics. We apply the holographic approach to photosynthesis that is an important example of nontrivial quantum phenomena…
Hydrogen bonding interactions with chromophores in chemical and biological environments play a key role in determining their electronic absorption and relaxation processes, which are manifested in their linear and multidimensional optical…
In this work, we investigate dispersion interactions in a selection of atomic, molecular, and molecule-surface systems, comparing high-level correlated methods with empirically-corrected density functional theory (DFT). We assess the…
Silicon photonics provides a versatile platform for large-scale integration of optical functions, but its weak intrinsic nonlinear response limits the realization of active, intensity-dependent functionalities. Hybrid integration of…
We study the optical properties of hydrogen passivated silicon, germanium and mixed Ge/Si core/shell quantum dots (QDs) using high accuracy Density Functional Theory (DFT) and time-dependent DFT (TDFT). We employ the hybrid DFT functional…