Related papers: Transferable Tight-Binding Potential for Hydrocarb…
The electronic structure of nanocrystalline (nc-) TiC/amorphous C nanocomposites has been investigated by soft x-ray absorption and emission spectroscopy. The measured spectra at the Ti 2p and C 1s thresholds of the nanocomposites are…
It is shown that, an entire class of off-diagonally disordered linear lattices composed of two basic building blocks and described within a tight binding model can be tailored to generate absolutely continuous energy bands. It can be…
We present a general nonequilibrium Green's function formalism for modeling heat transfer in systems characterized by linear response that establishes the formal algebraic relationships between phonon and radiative conduction, and reveals…
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…
Smooth model potentials with parameters selected to reproduce the spectrum of one-electron atoms are used to approximate the singular Coulomb potential. Even when the potentials do not mimic the Coulomb singularity, much of the spectrum is…
Simulating electronic behavior in materials and devices with realistic large system sizes remains a formidable task within the $ab$ $initio$ framework due to its computational intensity. Here we show DeePTB, an efficient deep learning-based…
The equilibrium states of one-dimensional proton conductors in the systems with hydrogen bonds are investigated. Our extended hard-core boson lattice model includes short-range interactions between hydrogen ions, their transfer along the…
The influence of an intramolecular proton transfer reaction on the conductance of a molecular junction is investigated employing a generic model, which includes the effects of the electric field of the gate and leads electrodes and the…
We investigate the feasability of improving the semi-empirical density functional based tight-binding method (DFTB) through a general and transferable many-body repulsive potential for pure silicon using a common machine-learning framework.…
In this project, we study the properties of a non-trivial topological system which exhibits localized edge states. In our study, we adress the Kitaev chain, a one-dimensional chain of atoms deposited on top of a p-wave superconductor that…
T-carbon has been proposed as a new carbon allotrope in 2011, which was successfully synthesized in recent experiments. Because of its fluffy structure, several kinds of atoms can be intercalated into T-carbon, making it a versatile…
A new pseudopotential generation method is presented which significantly improves transferability. The method exploits the flexibility contained in the separable Kleinman-Bylander form of the nonlocal pseudopotential [Phys. Rev. Lett. 48,…
We study theoretically the possibilities of coupling the quantum mechanical motion of a trapped charged particle (e.g. ion or electron) to quantum degrees of freedom of superconducting devices, nano-mechanical resonators and quartz bulk…
In hydrogen bonded systems, nuclear quantum effects such as zero-point motion and tunneling can significantly affect their material properties through underlying physical and chemical processes. Presently, direct observation of the…
We develop an empirical potential for silicon which represents a considerable improvement over existing models in describing local bonding for bulk defects and disordered phases. The model consists of two- and three-body interactions with…
Quantum transducers play a crucial role in hybrid quantum networks. A good quantum transducer can faithfully convert quantum signals from one mode to another with minimum decoherence. Most investigations of quantum transduction are based on…
Adiabatic techniques offer some of the most promising tools to achieve high-fidelity control of the centre-of-mass degree of freedom of single atoms. As their main requirement is to follow an eigenstate of the system, constraints on timing…
The electronic structure, when restricted to the d-band approximation, is a computational model that is both efficient and useful for describing transition metals. In the absence of considering delocalized sp-states, this approximation…
We demonstrate in this work the transferability of self-energy(SE) correction(SEC) of Kohn-Sham(KS) single particle states from smaller to larger systems, when mapped through localized orbitals constructed from the KS states. The approach…
We introduce an effective tight-binding model to discuss penta-graphene and present an analytical solution. This model only involves the $\pi$-orbitals of the sp$^2$-hybridized carbon atoms and reproduces the two highest valence bands. By…