Pybinding V0.9.4: A Python Package For Tight-Binding Calculations

Moldovan, Dean; Anđelković, Miša; Peeters, F. M.

doi:10.5281/zenodo.826942

Cited by 17 publications

(16 citation statements)

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“…For setting up the tight-binding model, KITE relies on the Pybinding code developed by D. Moldovan at the University of Antwerp [40]. Pybinding provides a straightforward definition of orbitals and spin degrees of freedom, on-site energies and hopping parameters.…”

Section: (D) Python Interfacementioning

confidence: 99%

“…PythTB [39] is a Python package with which tight-binding Hamiltonians can be easily setup and basic quantities, such as the energy dispersion relation or densities of states, can be calculated for small computational domains. Pybinding [40], on the other hand, has a Python interface, and a C++ core, which besides basic diagonalization methods, can also use the kernel polynomial method to setup and model finite size systems with disorder, strains or magnetic fields. GPUQT is a transport code fully implemented for the use option to thread pre-defined partitions in real space (i.e., lattice domains) through a domain decomposition technique in close resemblance to the ones used in specialised pseudospectral and spectral techniques for solving partial differential equations [28,53].…”

Section: Introductionmentioning

confidence: 99%

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KITE: high-performance accurate modelling of electronic structure and response functions of large molecules, disordered crystals and heterostructures

Anđelković

Covaci

et al. 2020

R. Soc. open sci.

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We present KITE, a general purpose open-source tight-binding software for accurate real-space simulations of electronic structure and quantum transport properties of large-scale molecular and condensed systems with tens of billions of atomic orbitals (N ∼ 10 10 ). KITE's core is written in C++, with a versatile Python-based interface, and is fully optimised for shared memory multi-node CPU architectures, thus scalable, efficient and fast. At the core of KITE is a seamless spectral expansion of lattice Green's functions, which enables large-scale calculations of generic target functions with uniform convergence and fine control over energy resolution. Several functionalities are demonstrated, ranging from simulations of local density of states and photo-emission spectroscopy of disordered materials to large-scale computations of optical conductivity tensors and real-space wave-packet propagation in the presence of magneto-static fields and spin-orbit coupling. On-the-fly calculations of real-space Green's functions are carried out with an efficient domain decomposition technique, allowing KITE to achieve nearly ideal linear scaling in its multi-threading performance. Crystalline defects and disorder, including vacancies, adsorbates and charged impurity centers, can be easily set up with KITE's intuitive interface, paving the way to user-friendly large-scale quantum simulations of equilibrium and nonequilibrium properties of molecules, disordered crystals and heterostructures subject to a variety of perturbations and external conditions. arXiv:1910.05194v1 [cond-mat.mes-hall] 11 Oct 2019 2 IntroductionComputational modelling has become an essential tool in both fundamental and applied research that has propelled the discovery of new materials and their translation into practical applications [1]. The study of condensed phases of matter has benefited from significant advances in electronic structure theory and simulation methodologies. Among these advances are: explicitly correlated wave-function-based techniques achieving sub-chemical accuracy [2], first-principles methods to tackling electronic excitations [3], charge-self-consistent atomistic models for accurate electronic structure calculations [4], and the use of machine learning as means to finding density functionals without solving the Khon-Sham equations [5,6].Semi-empirical atomistic methods are amongst the most simple and effective methods to calculate ground-and excited-state properties of materials [7][8][9][10]. The increasingly popular tight-binding approach [11] has been employed for accurate and fast calculations of total energies and electronic structure in complex materials, including semiconductors [12,13], quantum dots [14] and super-lattices [15,16], and is particularly well-suited for implementation of O(N ) (linear scaling) algorithms for efficient calculations of total energies and forces [17].Accurate tight-binding models have been devised for a plethora of model systems, ranging from metals to ionic materials [18], and shown to correctly p...

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Section: (D) Python Interfacementioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

KITE: high-performance accurate modelling of electronic structure and response functions of large molecules, disordered crystals and heterostructures

Anđelković

Covaci

et al. 2020

R. Soc. open sci.

Self Cite

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“…To verify this possibility, we proceeded by using numerical tight-binding (TB) calculations of a BLG QD that incorporates 𝛾 @ hopping and a band gap. The potential well and the size of the band gap used in this calculation were extracted from the experiment (see Supplementary Section 5 for details on the numerical calculation and model [27]). Based on this calculation we simulated 𝑑𝐼/𝑑𝑉 " spectra along BLG zigzag and armchair crystallographic directions that cross the center of the potential well.…”

mentioning

confidence: 99%

Visualization and Manipulation of Bilayer Graphene Quantum Dots with Broken Rotational Symmetry and Nontrivial Topology

Joucken

Quezada

et al. 2020

Nano Lett.

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Electrostatically defined quantum dots (QDs) in Bernal stacked bilayer graphene (BLG) are a promising quantum information platform because of their long spin decoherence times, high sample quality, and tunability. Importantly, the shape of QD states determine the electron energy spectrum, the interactions between electrons, and the coupling of electrons to their environment, all of which are relevant for quantum information processing. Despite its importance, the shape of BLG QD states remains experimentally unexamined. Here we report direct visualization of BLG QD states by using a scanning tunneling microscope. Strikingly, we find these states exhibit a robust broken rotational symmetry. By using a numerical tight-binding model, we determine that the observed broken rotational symmetry can be attributed to low energy anisotropic bands. We then compare confined holes and electrons and demonstrate the influence of BLG's nontrivial band topology. Our study distinguishes BLG QDs from prior QD platforms with trivial band topology.

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“…[25]. The tightbinding Hamiltonian is solved using the open source tight-binding package Pybinding [31]. This package solves the tight-binding Hamiltonian using the Kernel Polynomial Method (KPM-method).…”

Section: Bulk Dice Lattice System Is Described By the Following Hamil...mentioning

confidence: 99%

Coulomb impurity on a Dice lattice: atomic collapse and bound states

Wang,

Van Pottelberge,

Zhao

et al. 2021

Preprint

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The modification of the quantum states in a Dice lattice due to a Coulomb impurity are investigated. The energy band structure of a pristine Dice lattice consists of a Dirac cone and a flat band at the Dirac point. We use the tight binding formalism and find that the flat band states transform into a set of discrete bound states whose electron density is localized on a ring around the impurity mainly on two of the three sublattices. The energy is proportional to the strength of the Coulomb impurity. Beyond a critical strength of the Coulomb potential atomic collapse states appear that have some similarity with those found in graphene with the difference that the flat band states contribute with an additional ring-like electron density that is spatially decoupled from the atomic collapse part. At large value of the strength of the Coulomb impurity the flat band bound states anti-cross with the atomic collapse states.

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Pybinding V0.9.4: A Python Package For Tight-Binding Calculations

Cited by 17 publications

References 0 publications

KITE: high-performance accurate modelling of electronic structure and response functions of large molecules, disordered crystals and heterostructures

KITE: high-performance accurate modelling of electronic structure and response functions of large molecules, disordered crystals and heterostructures

Visualization and Manipulation of Bilayer Graphene Quantum Dots with Broken Rotational Symmetry and Nontrivial Topology

Coulomb impurity on a Dice lattice: atomic collapse and bound states

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