Related papers: Length-gauge optical matrix elements in WIEN2k
A two-orbital two-electron diatomic model resembling LiH is used to investigate the differences between the exact L\"owdin-Shull and approximate Hartree-Fock-Bogoliubov and Baerends-Buijse density matrix functionals in the medium- to…
A new Green's function representation is employed in a microscopic derivation of a Ginzburg-Landau theory of strongly type superconductivity at high magnetic fields. An exact analytical, physically transparent expression for the quartic…
We compute the ground-state properties of finite systems of neutrons in an external harmonic trap, interacting via the Minnesota potential, using the "exact-exchange" form of orbital-dependent density functional theory. We compare our…
In this work, we demonstrate interfacial charge transfer-driven transport enhancement in few-layer graphene monolayer MoS2 vertical heterostructure field-effect transistor. Raman scattering and Raman intensity mapping results confirm the…
We report Hartree-Fock (HF) based pseudopotentials suitable for plane-wave calculations. Unlike typical effective core potentials, the present pseudopotentials are finite at the origin and exhibit rapid convergence in a plane-wave basis;…
Maximally localized Wannier functions use the gauge freedom of Bloch wavefunctions to define the optimally smooth subspace with matrix elements that depend smoothly on crystal momentum. The associated Wannier functions are real-space…
We analyze the properties of a nonlinear metamaterial formed by integrating nonlinear components or materials into the capacitive regions of metamaterial elements. A straightforward homogenization procedure leads to general expressions for…
We simulate the electronic and transport properties of metal/two-dimensional material/metal vertical heterostructures, with a focus on graphene, hexagonal boron nitride and two phases of molybdenum diselenide. Using density functional…
Li2GeO3, a ternary electrolyte compound of Li+-based battery, presents the unusual essential properties. The main features are thoroughly explored from the first-principles calculations. The concise pictures, the critical orbital…
In this work, the changes in the energy of electrons and holes, oscillator strength and interband transition time when external fields are applied to a GaAs/AlGaAs semiconductor double ring grown by the droplet epitaxy technique are…
We study the influence of ferromagnetic nonlocal exchange on correlated electrons in terms of a $SU(2)$-Hubbard-Heisenberg model and address the interplay of on-site interaction induced local moment formation and the competition of…
A new integration technique for multi-loop Feynman integrals, called the matrix method, is developed and then applied to the divergent part of the overlapping two-loop quark self-energy function $\,i\Sigma\,$ in the light- cone gauge. It is…
Recently it has been discovered that lanthanum, yttrium, and other metal hydride films show dramatic changes in the optical properties at the metal-insulator transition. Such changes on a high energy scale suggest the electronic structure…
Ultrathin films of topological Dirac semimetal, Na$_3$Bi, has recently been revealed as an unusual electronic materials with field-tunable topological phases. Here we investigate the electronic and transport properties of ultrathin Na$_3$Bi…
We develop a new method of implementing the Hartree-Fock calculations. A class of Gaussian bases is assumed, which includes the Kamimura-Gauss basis-set as well as the set equivalent to the harmonic-oscillator basis-set. By using the…
The quest for new functionalities in quantum materials has recently been extended to non-equilibrium states, which are interesting both because they exhibit new physical phenomena and because of their potential for high-speed device…
The alternative separation of exchange and correlation energies proposed by Toulouse et al. [Theor. Chem. Acc. 114, 305 (2005)] is explored in the context of multi-configuration range-separated density-functional theory. The new…
The electronic band structures of two-dimensional materials are significantly different from those of their bulk counterparts, due to quantum confinement and strong modifications of electronic screening. An accurate determination of…
At near-parallel orientation, twisted bilayer of transition metal dichalcogenides exhibit inter-layer charge transfer-driven out-of-plane ferroelectricity that may lead to unique electronic device architectures. Here we report detailed…
Two-dimensional (2D) materials are a new type of materials under intense study because of their interesting physical properties and wide range of potential applications from nanoelectronics to sensing and photonics. Monolayers of…