Related papers: Optimization of Ab-Initio Based Tight-Binding Mode…
Twisted multilayer systems, encompassing materials like twisted bilayer graphene (TBG), twisted trilayer graphene, and twisted bilayer transition metal dichalcogenides, have garnered significant attention in condensed matter physics.…
Localized interface states in abrupt semiconductor heterojunctions are studied within a tight-binding model. The intention is to provide a microscopic foundation for the results of similar studies which were based upon the two-band model…
An ab initio Wannier-function-based approach to electronic ground-state calculations for crystalline solids is outlined. In the framework of the linear combination of atomic orbitals method the infinite character of the solid is rigorously…
We consider the applicability of phase space Wannier functions" to electronic structure calculations. These generalized Wannier functions are analogous to localized plane waves and constitute a complete, orthonormal set which is…
The design of fusion devices is typically based on computationally expensive simulations. This can be alleviated using high aspect ratio models that employ a reduced number of free parameters, especially in the case of stellarator…
The Hubbard model, which augments independent-electron band theory with a single parameter to describe electron-electron correlations, is widely regarded to be the `standard model' of condensed matter physics. The model has been remarkably…
The performance of basis sets made of numerical atomic orbitals is explored in density-functional calculations of solids and molecules. With the aim of optimizing basis quality while maintaining strict localization of the orbitals, as…
Optimal tuning of functional parameters in density functional theory approximations, based on enforcing the ionization potential theorem, has emerged as the method of choice for the non-empirical prediction of the electronic structure of…
Solid state theory, density functional theory and its generalizations for correlated systems together with numerical simulations on supercomputers allow nowadays to model magnetic systems realistically and in detail and can be even used to…
Inspired by the discovery of superconductivity in moir\'e materials with isolated narrow bandwidth electronic bands, here we analyze critically the question of what is the maximum attainable $T_c$ in interacting flat-band systems. We focus…
One of the most used approaches in simulating materials is the tight-binding approximation. When using this method in a material simulation, it is necessary to compute the eigenvalues and eigenvectors of the Hamiltonian describing the…
While recent work towards the development of tight-binding and ab-initio algorithms has focused on molecular dynamics, Monte Carlo methods can often lead to better results with relatively little effort. We present here a multi-step Monte…
The AB s-valent dimer is used to analyse bond formation and charge transfer within the tight-binding (TB) approximation. In this way a physical interpretation of the electronic structure and binding energy within density functional theory…
Density Functional Tight Binding (DFTB) is an attractive method for accelerated quantum simulations of condensed matter due to its enhanced computational efficiency over standard Density Functional Theory approaches. However, DFTB models…
We present a new code to evaluate thermoelectric and electronic transport properties of extended systems with a maximally-localized Wannier function basis set. The semiclassical Boltzmann transport equations for the homogeneous infinite…
In this paper, gradient-based optimization methods are combined with finite-element modeling for improving electric devices. Geometric design parameters are considered by affine decomposition of the geometry or by the design element…
Kernel density estimators with circular data have been studied extensively for decades, as they allow flexible estimations even when the shape of the underlying density is complex. Many recent studies have examined bias correction methods;…
The development of two-dimensional materials has resulted in a diverse range of novel, high-quality compounds with increasing complexity. A key requirement for a comprehensive quantitative theory is the accurate determination of these…
We present a first-principles-based (second-principles) scheme that permits large-scale materials simulations including both atomic and electronic degrees of freedom on the same footing. The method is based on a predictive…
A quantitative understanding of how cells interact with their extracellular matrix via molecular bonds is fundamental for many important processes in cell biology and engineering. In these interactions, the deformability of cells and matrix…