Related papers: Multi-valley envelope function equations and effec…
Electron-phonon coupling (EPC) is key for understanding many properties of materials such as superconductivity and electric resistivity. Although first principles density-functional-theory (DFT) based EPC calculations are used widely, their…
Linear scaling methods for density-functional theory (DFT) simulations are formulated in terms of localised orbitals in real-space, rather than the delocalised eigenstates of conventional approaches. In local-orbital methods, relative to…
Kelvin probe force microscopy (KPFM) has been employed to probe charge carriers in a graphene/hexagonal boron nitride (hBN) heterostructure [Nano Lett, 21, 5013 (2021)]. We propose an approach for operating valley filtering based on the…
Relativistic spin effects drive subtle molecular phenomena ranging from intersystem crossing in photodynamic therapy to spin-mediated catalysis and high-resolution spectroscopy. These effects are described by the Pauli-Breit Hamiltonian,…
The envelope function method traditionally employs a single basis set which, in practice, relates to a single material because the $k\cdot p$ matrix elements are generally only known in a particular basis. In this work, we defined a basis…
We have performed the numerical modeling of Ge(111)-(2x1) surface electronic properties in vicinity of P donor impurity atom located near the surface. We have found a notable increase of surface $LDOS$ around surface dopant near the bottom…
Silicon quantum dots are a leading approach for solid-state quantum bits. However, developing this technology is complicated by the multi-valley nature of silicon. Here we observe transport of individual electrons in a silicon CMOS-based…
A recently developed density functional method, within Hohenberg-Kohn-Sham framework, is used for faithful description of atoms, molecules in Cartesian coordinate grid, by using an LCAO-MO ansatz. Classical Coulomb potential is obtained by…
The use of an approximate reference state wave function |Phi_r> in electronic many-body methods can break the spin symmetry of Born-Oppenheimer spin-independent Hamiltonians. This can result in significant errors, especially when bonds are…
The accuracy of molecular simulations is fundamentally limited by the interatomic potentials that govern atomic interactions. Traditional potential development, which relies heavily on ab initio calculations, frequently struggles to…
Recently, a circuits-based approach for modeling the mutual coupling of reconfigurable surfaces, which comprise sub-wavelength spaced passive scattering elements coupled with electronic circuits for enabling the reconfiguration of the…
Electronic-structure functionals that include screening effects, such as Hubbard or Koopmans' functionals, require to describe the response of a system to the fractional addition or removal of an electron from an orbital or a manifold.…
Satellites mapping the spatial variations of the gravitational or magnetic fields of the Earth or other planets ideally fly on polar orbits, uniformly covering the entire globe. Thus, potential fields on the sphere are usually expressed in…
Exploratory variational pseudopotential density functional calculations are performed for the electronic properties of many-electron systems in the 3D cartesian coordinate grid (CCG). The atom-centered localized gaussian basis set,…
The problem of definition of effective material parameters (permittivity and permeability) for composite layers containing only one-two parallel arrays of complex-shaped inclusions is discussed. Such structures are of high importance for…
We model the dynamics of attractively interacting ultracold bosonic atoms in a quasi-one-dimensional wave-guide with additional harmonic trapping. Initially, we prepare the system in its ground state and then shift the zero of the harmonic…
It is shown for two electron atoms that ground-state wavefunctions of the form \begin{equation} \Psi(\vec{r_{1}}, \vec{r_{2}})=\phi(\vec{r_{1}})\phi(\vec{r_{2}})(\cosh ar_{1}+\cosh ar_{2})(1+0.5 r_{12}e^{-b r_{12}}) \end{equation} where…
Based on recent progress on fermionic exchange symmetry we propose a way to develop new functionals for reduced density matrix functional theory. For some settings with an odd number of electrons, by assuming saturation of the inequalities…
Understanding the short-range nucleon-nucleon interaction is essential for the interpretation of correlation femtoscopy measurements in high-energy hadronic and nuclear collisions. We present an analytical treatment of the strong…
Surface-polaritons play a pivotal role in strong light-matter interactions at the nanoscale due to their ability to confine light to deep subwavelength dimensions. A promising class of materials exhibiting such polaritonic response are…