相关论文: TBPLaS: a Tight-Binding Package for Large-scale Si…
This article is a pedagogical introduction to density-functional tight-binding (DFTB) method. We derive it from the density-functional theory, give the details behind the tight-binding formalism, and give practical recipes for…
Power system operators need new, efficient operational tools to use the flexibility of distributed resources and deal with the challenges of highly uncertain and variable power systems. Transmission system operators can consider the…
With the help of a tight-binding (TB) electronic-structure toy model we investigate the matching of parameters across hetero-interfaces . We demonstrate that the virtual crystal approximation, commonly employed for this purpose, may not…
We present a scheme to controllably improve the accuracy of tight-binding Hamiltonian matrices derived by projecting the solutions of plane-wave ab initio calculations on atomic orbital basis sets. By systematically increasing the…
We present the Python Tree Tensor Network package (pyTTN) for the evaluation of dynamical properties of closed and open quantum systems that makes use of Tree Tensor Network (TTN), or equivalently the multi-layer multiconfiguration…
Kwant is a Python package for numerical quantum transport calculations. It aims to be an user-friendly, universal, and high-performance toolbox for the simulation of physical systems of any dimensionality and geometry that can be described…
A software package, called DFTBaby, is published, which provides the electronic structure needed for running non-adiabatic molecular dynamics simulations at the level of charge-consistent tight-binding DFT. A long-range correction is…
Automated searches for strong gravitational lensing in optical imaging survey datasets often employ machine learning and deep learning approaches. These techniques require more example systems to train the algorithms than have presently…
Tensor product state (TPS) based methods are powerful tools to efficiently simulate quantum many-body systems in and out of equilibrium. In particular, the one-dimensional matrix-product (MPS) formalism is by now an established tool in…
Tensor operations are surging as the computational building blocks for a variety of scientific simulations and the development of high-performance kernels for such operations is known to be a challenging task. While for operations on one-…
Tight-binding (TB) molecular dynamics (MD) has emerged as a powerful method for investigating the atomic-scale structure of materials --- in particular the interplay between structural and electronic properties --- bridging the gap between…
Tropical algebra, including max-plus, min-plus, and related idempotent semirings, provides a unifying framework in which many optimization problems that are nonlinear in classical algebra become linear. This property makes tropical methods…
Multiple software packages currently exist for the computation of bulk topological invariants in both idealized tight-binding models and realistic Wannier tight-binding models derived from density functional theory. Currently, only one…
Implementing the time evolution under a desired target Hamiltonian is critical for various applications in quantum science. Due to the exponential increase in the number of parameters with system size and experimental imperfections, this…
We present an efficient approach to precisely simulate tight binding models with optical lattices, based on programmable digital-micromirror-device (DMD) techniques. Our approach consists of a subroutine of Wegner-flow enabled precise…
In quantum many-body systems, complex dynamics delocalize the physical degrees of freedom. This spreading of information throughout the system has been extensively studied in relation to quantum thermalization, scrambling, and chaos.…
Photonics, dealing with the generation, manipulation, and detection of photons in various systems, lays the foundation of many advanced technologies. A key task of photonics is to know how photons propagate in complex media such as periodic…
When a pulsed, few-cycle electromagnetic wave is focused by optics with f-number smaller than two, the frequency components it contains are focused to different regions of space, building up a complex electromagnetic field structure.…
We present a method for total energy minimizations and molecular dynamics simulations based either on tight-binding or on Kohn-Sham hamiltonians. The method leads to an algorithm whose computational cost scales linearly with the system…
We present release 1.3 of the ALPS (Algorithms and Libraries for Physics Simulations) project, an international open source software project to develop libraries and application programs for the simulation of strongly correlated quantum…