Related papers: Optimized Orthogonal Basis Tight Binding. Applicat…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…
The time-dependent density functional based tight-binding (TD-DFTB) approach is generalized to account for fractional occupations. In addition, an on-site correction leads to marked qualitative and quantitative improvements over the…
We study the properties of the double-frequency sine--Gordon model in the vicinity of the Ising quantum phase transition displayed by this model. Using a mapping onto a generalised lattice quantum Ashkin-Teller model, we obtain critical and…
Cold atoms in optical lattices allow for accurate studies of many body dynamics. Rapid time-dependent modifications of optical lattice potentials may result in significant excitations in atomic systems. The dynamics in such a case is…
We describe how we have used tight binding calculations as a quick, efficient tool to search for possible structures of Bi nanolines on Si(001). After identifying promising candidate structures, we have concentrated on these with \textit{ab…
Off-diagonal profiles of local densities (e.g. order parameter or energy density) are calculated at the bulk critical point, by conformal methods, for different types of boundary conditions (free, fixed and mixed). Such profiles, which are…
Machine learning is used to approximate the kinetic energy of one dimensional diatomics as a functional of the electron density. The functional can accurately dissociate a diatomic, and can be systematically improved with training. Highly…
We use recent theoretical advances to develop a new functional form for interatomic forces in bulk silicon. The theoretical results underlying the model include a novel analysis of elastic properties for the diamond and graphitic structures…
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…
We derive an exact expression for the orbital magnetization of electrons with short-range interactions (such as density-density interactions) in terms of exact zero-frequency response functions of the zero-field system. The result applies…
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…
In this review we first discuss extension of Bohr's 1913 molecular model and show that it corresponds to the large-D limit of a dimensional scaling (D-scaling) analysis, as developed by Herschbach and coworkers. In a separate but synergetic…
Moir\'e super-potentials in two-dimensional materials allow unprecedented control of the ratio between kinetic and interaction energy. By this, they pave the way to study a wide variety of strongly correlated physics under a new light. In…
Accurate treatment of the electronic correlation in inhomogeneous electronic systems, combined with the ability to capture the correlation energy of the homogeneous electron gas, allows to reach high predictive power in the application of…
The magnetic ground-state properties of the periodic Anderson model with a regular depletion of the correlated sites are analyzed within different theoretical approaches. We consider the model on the one-dimensional chain and on the…
A data-driven approach to calculating tight-binding models for discrete coupled-mode systems is presented. Specifically, spectral and topological data is used to build an appropriate discrete model that accurately replicates these…
In this work, transferable empirical tight binding parameters of strained group IV and III-V semiconductors are generated from ab-initio calculations. The empirical tight binding parameters show good transferability when applied to strained…
We model conducting pentagon chains with a multi orbital Hubbard model and prove that well below half filling exact ferromagnetic ground states appear. The rigorous method we use is based on the transformation of original hamiltonian into…
The free energy and other thermodynamic properties of hexagonal-close-packed iron are calculated by direct {\em ab initio} methods over a wide range of pressures and temperatures relevant to the Earth's core. The {\em ab initio}…
Accurate orthogonal tight-binding Hamiltonians are constructed for ferromagnetic SrRuO$_3$ and the layered perovskite superconductor, Sr$_2$RuO$_4$ by fitting to all-electron full-potential local density band structures obtained by the…