Related papers: Density Functional Tight-Binding Enables Tractable…
Far from being conclusively understood, the reactive interaction of water with rutile does still present a challenge to atomistic modelling techniques rooted on quantum mechanics. We show that static geometries of stoichiometric…
Density functional theory (DFT) is routinely employed in material science and in quantum chemistry to simulate weakly correlated electronic systems. Recently, deep learning (DL) techniques have been adopted to develop promising functionals…
Multi-dimensional Fourier transforms are key mathematical building blocks that appear in a wide range of applications from materials science, physics, chemistry and even machine learning. Over the past years, a multitude of software…
The optical properties of molecules close to plasmonic nanostructures greatly differ from their isolated molecule counterparts. To theoretically investigate such systems in a Quantum Chemistry perspective, one has to take into account that…
Density-functional based tight-binding is a powerful method to describe large molecules and materials. Metal-Organic Frameworks (MOFs), materials with interesting catalytic properties and with very large surface areas have been developed…
Deep learning algorithms provide a new paradigm to study high-dimensional dynamical behaviors, such as those in fusion plasma systems. Development of novel model reduction methods, coupled with detection of abnormal modes with plasma…
Density Functional Theory (DFT) has become the quasi-standard for ab-initio simulations for a wide range of applications. While the intrinsic cubic scaling of DFT was for a long time limiting the accessible system size to some hundred…
Accurate electronic bandstructures of solids are indispensable for a wide variety of applications and should provide a sound prediction of phonon-induced band gap renormalization at finite temperatures. We employ our previously introduced…
Empirical tight binding(ETB) methods are widely used in atomistic device simulations. Traditional ways of generating the ETB parameters rely on direct fitting to bulk experiments or theoretical electronic bands. However, ETB calculations…
Semi-Empirical Tight Binding (TB) is known to be a scalable and accurate atomistic representation for electron transport for realistically extended nano-scaled semiconductor devices that might contain millions of atoms. In this paper an…
The electronic and magnetic properties of many strongly-correlated systems are controlled by a limited number of states, located near the Fermi level and well isolated from the rest of the spectrum. This opens a formal way for combining the…
Warm dense matter (WMD) describes an intermediate phase, between condensed matter and classical plasmas, found in natural and man-made systems. In a laboratory setting, WDM needs to be created dynamically. It is typically laser or…
Ultrafast electronic dynamics in solids lies at the core of modern condensed matter and materials physics. To build up a practical ab initio method for studying solids under photoexcitation, we develop a momentum-resolved real-time time…
Improving the accuracy and thus broadening the applicability of electronic density functional theory (DFT) is crucial to many research areas, from material science, to theoretical chemistry, biophysics and biochemistry. In the last three…
We formulate a time-dependent density functional theory (TDDFT) in terms of the density matrix to study ultrafast phenomena in semiconductor structures. A system of equations for the density matrix components, which is equivalent to the…
We introduce a refined tight-binding (TB) model for Pt-based jacutingaite materials Pt$_{2}N$X$_{3}$, ($N$ = Zn, Cd, Hg; X = S, Se, Te), offering a detailed representation of the low-energy physics of its monolayers. This model incorporates…
Real-time time-dependent density functional theory (TDDFT) is widely considered to be the most accurate available method for calculating electronic stopping powers from first principles, but there have been relatively few assessments of the…
Recent years have seen vast improvements in the ability of rigorous quantum-mechanical methods to treat systems of interest to molecular biology. In this review article, we survey common computational methods used to study such large,…
Density functional theory (DFT) is shown to provide a novel conceptual and computational framework for entanglement in interacting many-body quantum systems. DFT can, in particular, shed light on the intriguing relationship between quantum…
The linear combination of atomic orbitals (LCAO) is a standard method for studying solids and molecules, it is also known as the tight$-$binding (TB) method. In most of the implementations only the basis set and the coupling constants are…