Related papers: Empirical tight binding parameters for GaAs and Mg…

We carry out a first-principles atomistic study of the electronic mechanisms of ligand binding and discrimination in the myoglobin protein. Electronic correlation effects are taken into account using one of the most advanced methods…

Ensemble Density Functional Theory (EDFT) is a promising extension to Density Functional Theory (DFT) for calculating excited states. While Kohn-Sham eigenvalue differences underestimate gaps, EDFT has been shown to provide more accurate…

Quantum embedding schemes have the potential to significantly reduce the computational cost of first principles calculations, whilst maintaining accuracy, particularly for calculations of electronic excitations in complex systems. In this…

Herein, we present a new method to efficiently calculate electronically excited states in large molecular assemblies, consisting of hundreds of molecules. For this purpose, we combine the long-range corrected tight-binding…

It will be shown how to map a simple one-dimensional tight binding model with a cosine potential in one dimension exactly to a two dimensional tight binding model with periodic boundary conditions with the presence of a single flux quantum…

We discuss the conditions for an effective field theory (EFT) to give an adequate low-energy description of an underlying physics beyond the Standard Model (SM). Starting from the EFT where the SM is extended by dimension-6 operators,…

We present large-scale molecular dynamics (MD) simulations based on a machine-learning interatomic potential to investigate the wet etching behavior of various GaN facets in alkaline solution-a process critical to the fabrication of…

Quantum mechanical methods based on the density functional theory (DFT) offer a realistic possibility of first-principles design of organic donor-acceptor systems and engineered band-gap materials. This promise is contingent upon the…

Experiment Directed Simulations (EDS) is a method within a class of techniques seeking to improve molecular simulations by minimally biasing the system Hamiltonian to reproduce certain experimental observables. In a previous application of…

We report initial research to develop a compact and practical primary thermometer based on Doppler broadening thermometry (DBT). The DBT sensor uses an intrinsic property of thermalized atoms, namely, the Doppler width of a spectral line…

Nuclear energy density functionals (EDFs) have a long history of success in reproducing properties of nuclei across the table of the nuclides. They capture quantitatively the emergent features of bound nuclei, such as nuclear saturation and…

The simulation of charge transport in ultra-scaled electronic devices requires the knowledge of the atomic configuration and the associated potential. Such "atomistic" device simulation is most commonly handled using a tight-binding…

Electron-phonon coupling (EPC) is key for understanding many properties of materials such as superconductivity and electric resistivity. Although first principles density-functional-theory (DFT) based EPC calculations are used widely, their…

We propose an approach that links density functional theory (DFT) and molecular dynamics (MD) simulation to study fluid behavior in nanopores in contact with bulk (macropores). It consists of two principal steps. First, the theoretical…

Extremely large antenna arrays (ELAAs) operating in high-frequency bands have spurred the development of near-field communication, driving advancements in beam training design. This paper introduces an efficient near-field beam training…

With the advent of new synthesis and large-scale production technologies, nanostructured gas-adsorbent materials (GAM) like carbon nanocomposites and metal-organic frameworks are becoming increasingly more influential in our everyday lives.…

First-principles density functional theory (DFT) codes which employ a localized basis offer advantages over those which use plane-wave bases, such as better scaling with system size and better suitability to low-dimensional systems. The…

Using a computationally inexpensive frozen phonon approach we have developed a technique which can be used to screen large unit cell materials and systems for enhanced superconducting critical temperatures. The method requires only density…

The embedded atom method (EAM) is one of the most widely used many-body, short-range potentials in molecular dynamics simulations, particularly for metallic systems. To enhance the efficiency of calculating these short-range interactions,…

We review the simple linear muffin-tin orbital method in the atomic-spheres approximation and a tight-binding representation (TB-LMTO-ASA method), and show how it can be generalized to an accurate and robust Nth order muffin-tin orbital…