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A new scheme for constructing approximate effective electron potentials within density-functional theory is proposed. The scheme consists of calculating the effective potential for a series of reference systems, and then using these…
$\mathrm{Ga}_{2}\mathrm{O}_{3}$ is a wide-bandgap semiconductor of emergent importance for applications in electronics and optoelectronics. However, vital information of the properties of complex coexisting $\mathrm{Ga}_{2}\mathrm{O}_{3}$…
The structural, cohesive, electronic and optical properties of mixed SiGe:H quantum dots are studied by Density Functional Theory (DFT) calculations on a representative ensemble of medium size nanoparticles of the form…
For machine learning of interatomic potentials a scalable sparse Gaussian process regression formalism is introduced with a data-efficient on-the-fly adaptive sampling algorithm. With this approach, the computational cost is effectively…
Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…
Understanding the properties of warm dense hydrogen is of key importance for the modeling of compact astrophysical objects and to understand and further optimize inertial confinement fusion (ICF) applications. The work horse of warm dense…
In this paper, we analyse the optical absorption in porous silicon . This is the first attempt to explicitly demonstrate that it is not possible to extract the band gap of such low dimensional nanostructures like porous silicon from a Tauc…
Electron tomography is a technique used in both materials science and structural biology to image features well below optical resolution limit. In this work, we present a new algorithm for reconstructing the three-dimensional(3D)…
Hydrogen is one of the prime candidates for clean energy source with high energy density. However, current industrial methods of hydrogen production are difficult to provide hydrogen with high purity, thus hard to meet the requirements in…
The compact size, scalability, and strongly confined fields in integrated photonic devices enable new functionalities in photonic networking and information processing, both classical and quantum. Gallium phosphide (GaP) is a promising…
Efficient hybrid DFT simulations of solid state materials would be extremely beneficial for computational chemistry and materials science, but is presently bottlenecked by difficulties in computing Hartree-Fock (HF) exchange with plane wave…
Understanding the mechanisms of hydrogen embrittlement (HE) is essential for advancing next-generation high-strength steels, thereby motivating the development of highly accurate machine-learning interatomic potentials (MLIPs) for the Fe-H…
Theoretical material investigation based on density functional theory (DFT) has been a breakthrough in the last century. Nevertheless, the optical properties calculated by DFT generally show poor agreement with experimental results…
Structure and function in nanoscale atomistic assemblies are tightly coupled, and every atom with its specific position and even every electron will have a decisive effect on the electronic structure, and hence, on the molecular properties.…
Porous nanocarbon materials are seen as potential excellent materials for hydrogen storage due to their high surface area, excellent cycling stability and favorable kinetics. This study employs Density Functional Theory (DFT) simulations to…
While Si clathrates have been explored as promising direct bandgap semiconductors, their practical optoelectronic performance has been limited by high doping levels and structural defects. Hydrogen has long been used to improve the…
As hydrogen is touted as a key player in the decarbonization of modern society, it is critical to enable quantitative H analysis at high spatial resolution, if possible at the atomic scale. Indeed, H has a known deleterious impact on the…
In this work, the development and implementation of the effective stochastic potential (ESP) method is presented to perform efficient conformational sampling of molecules. The overarching goal of this work is to alleviate the computational…
We outline a partial-fractions decomposition method for determining the one-particle spectral function and single-particle density of states of a correlated electronic system on a finite lattice in the non self-consistent T-matrix…
Iron phosphate glasses (IPG) have been proposed as futuristic glass material for nuclear waste immobilization, anode material for lithium batteries and also as bioactive glass. In the last decade, there have been attempts to propose…