Related papers: Exploring the Electronic Potential of Effective Ti…
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…
The electronic properties of single-layer antimony are studied by a combination of first-principles and tight-binding methods. The band structure obtained from relativistic density functional theory is used to derive an analytic…
The method of choice for describing attractive quantum systems is Hartree-Fock-Bogoliubov (HFB) theory. This is a nonlinear model which allows for the description of pairing effects, the main explanation for the superconductivity of certain…
The charmonium (bottomonim) binding at finite temperature is studied with static potentials extracted from the lattice QCD data of Kaczmarek et al. The bottomonium spectrum is also studied. This is relevant for Hard Probes in Heavy Ion…
Complex molecules and mesoscopic structures are naturally described by general networks of elementary building blocks and tight-binding is one of the simplest quantum model suitable for studying the physical properties arising from the…
Electronic transmission in bent quantum wires modeled by the tight binding Hamiltonian, and clamped between ideal, semi-infinite leads is studied. The effect of `bending' the chain is simulated by introducing a non-zero hopping between the…
In the strong electron-electron (e-e) interaction limit each atomic site is constrained to be either empty or singly occupied. One can treat this scenario by fractionalizing the electrons into spin and charge degrees of freedom. We use the…
We present a general methodology to evaluate matrix elements of the effective core potentials (ECPs) within one-electron basis set of Slater-type orbitals (STOs). The scheme is based on translation of individual STO distributions in the…
We review the electronic properties of bilayer graphene, beginning with a description of the tight-binding model of bilayer graphene and the derivation of the effective Hamiltonian describing massive chiral quasiparticles in two parabolic…
Dynamical Coherent-Potential Approximation (CPA) to correlated electrons has been extended to a system with realistic Hamiltonian which consists of the first-principles tight-binding Linear Muffintin Orbital (LMTO) bands and intraatomic…
Tight-binding models provide a conceptually transparent and computationally efficient method to represent the electronic properties of materials. With AFLOW$\pi$ we introduce a framework for high-throughput first principles calculations…
The recursion and path-integral methods are applied to analytically study the electronic structure of a neutral $C_{60}$ molecule. We employ a tight-binding Hamiltonian which considers both the $s$ and $p$ valence electrons of carbon. From…
We present an efficient approach to the electron correlation problem that is well-suited for strongly interacting many-body systems, but requires only mean-field-like computational cost. %which is based on orbital optimization of electron…
We formulate a Hartree-Fock-LAPW method for electronic band structure calculations. The method is based on the Hartree-Fock-Roothaan approach for solids with extended electron states and closed core shells where the basis functions of…
We extend a tight-binding total energy method to include f-electrons, and apply it to the study of the structural and elastic properties of a range of elements from Be to U. We find that the tight-binding parameters are as accurate and…
In the framework of the heavy baryon perturbation theory, in which the two-pion exchange is considered, the physical properties of heavy-baryon-anti-heavy-baryon systems are revisited. The potentials between heavy-baryon and…
A challenge - and opportunity - is offered to the Hubbard Model community of solutions extant for the strong coupling region. A rigorous and quantitatively demanding test - a Computer Lab - is presented based on certain exact results for…
A computationally efficient workflow for obtaining the low-energy symmetric tight-binding Hamiltonians for twisted multilayer systems is presented in this work. We apply this scheme to twisted bilayer graphene at the first magic angle. As…
For many-body methods such as MCSCF and CASSCF, in which the number of one-electron orbitals are optimized and independent of basis set used, there are no problems with using plane-wave basis sets. However, for methods currently used in…
Hamiltonian Truncation (a.k.a. Truncated Spectrum Approach) is a numerical technique for solving strongly coupled QFTs, in which the full Hilbert space is truncated to a finite-dimensional low-energy subspace. The accuracy of the method is…