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We present here a new approach for using the intelligence aspects of artificial intelligence for knowledge discovery rather than device optimization in electromagnetic (EM) nanostructures. This approach uses training data obtained through…
We implement and benchmark the frozen core approximation, a technique commonly adopted in electronic structure theory to reduce the computational cost by means of mathematically fixing the chemically inactive core electron states. The…
The predictive simulation of molecular liquids requires models that are not only accurate, but computationally efficient enough to handle the large systems and long time scales required for reliable prediction of macroscopic properties. We…
In this work we propose an efficient and accurate multi-scale optical simulation algorithm by applying a numerical version of slowly varying envelope approximation in FEM. Specifically, we employ the fast iterative method to quickly compute…
We present an effective field theory (EFT) approach to extract fundamental cosmological parameters from the Lyman-alpha forest flux fluctuations as an alternative to the standard simulation-based techniques. As a first application, we…
Dynamical Mean-Field Theory (DMFT) has established itself as a reliable and well-controlled approximation to study correlation effects in bulk solids and also two-dimensional systems. In combination with standard density-functional theory…
The Anti-Proton ANnihilation at DArmstadt (PANDA) experiment proposed at the Facility for Antiproton and Ion Research (FAIR) in Darmstadt (Germany) will perform a high precision spectroscopy of charmonium and exotic hadrons, such as…
We have developed the first laser damage simulation algorithm capable of determining crater and surface modification morphology from microscopic physics. Rapid progress in the field of high intensity ultrafast lasers has enabled its utility…
The optical cross sections of plasmonic nanoparticles are intricately linked to the morphology of the particle. If this connection can be made accurately enough, it would become possible to determine a particles shape solely from its…
The structural, electronic and optical properties of nearly ferromagnetic compound HfZn2 have been studied using ab-initio technique. We have carried out the plane-wave pseudopotential approach within the framework of the first-principles…
Computational studies of chemical reactions in complex environments such as proteins, nanostructures, or on surfaces require accurate and efficient atomistic models applicable to the nanometer scale. In general, an accurate parametrization…
Complimenting recent work on the effective field theory of cosmological large scale structures, here we present detailed approximate analytical results and further pedagogical understanding of the method. We start from the collisionless…
We propose a general strategy to develop accurate Force Fields (FF) for metallic systems derived from ab initio quantum mechanical (QM) calculations; we illustrate this approach for tantalum. As input data to the FF we use the linearized…
We compare analytical computations with numerical simulations for dark-matter clustering, in general relativity and in the normal branch of DGP gravity (nDGP). Our analytical frameword is the Effective Field Theory of Large-Scale Structure…
A quantitative and predictive theory of quantum light-matter interactions in ultra thin materials involves several fundamental challenges. Any realistic model must simultaneously account for the ultra-confined plasmonic modes and their…
Due to critical environmental and technological issues, there is a pressing need to switch from current refrigeration methods based on compression of gases to novel solid-state cooling technologies. Solid-state cooling is based on the…
Impressive advances in the field of molecular spintronics allow one to study electron transport through individual magnetic molecules embedded between metallic leads in the purely quantum regime of single electron tunneling. Besides…
In this work, we present a computationally efficient methodology that utilizes a local real-space formulation of the projector augmented wave (PAW) method discretized with a finite-element (FE) basis to enable accurate and large-scale…
The recent progress of linear-scaling or O(N) methods in the density functional theory (DFT) is remarkable. We expect that first-principles molecular dynamics (FPMD) simulations based on DFT can now treat more realistic and complex systems…
Precise tracking and measurement of the energy carried by the individual magnetohydrodynamic (MHD) modes has important implications and utility in astrophysical and laboratory plasmas. Previously, this was only achievable in limited linear…