Related papers: Electronic structure calculations with interpolati…
The dielectric properties of molecules or nanostructures are usually modified in a complex manner, when assembled into a condensed phase. We propose a first-principles method to compute polarizabilities of sub-entities of solids and…
Halide double perovskites are an emerging class of semiconductors with tremendous chemical and electronic diversity. While their bandstructure features can be understood from frontier-orbital models, chemical intuition for optical…
Donor-based quantum devices in silicon are attractive platforms for universal quantum computing and analog quantum simulations. The nearly-atomic precision in dopant placement promises great control over the quantum properties of these…
We solve the eigenvalue spectra for two quasi exactly solvable (QES) Schr\"odinger problems defined by the potentials $V(x;\gamma,\eta) = 4\gamma^{2}\cosh^{4}(x) + V_{1}(\gamma,\eta) \cosh^{2}(x) + \eta \left( \eta-1 \right)\tanh^{2}(x)$…
We propose accurate computable error bounds for quantities of interest in plane-wave electronic structure calculations, in particular ground-state density matrices and energies, and interatomic forces. These bounds are based on an…
We study the electronic states of giant single-shell and the recently discovered nested multi-shell carbon fullerenes within the tight-binding approximation. We use two different approaches, one based on iterations and the other on…
We present a wavenumber-robust strategy for computing Steklov eigenpairs of the Helmholtz operator $-\Delta -\mu^2$. As the wavenumber $\mu \rightarrow \mu_D$ from below (where $\mu_D^2 $ is a Dirichlet- Laplace eigenvalue of multiplicity…
The discovery of two-dimensional (2D) materials possessing switchable spontaneous polarization with atomic thickness opens up exciting opportunities to realize ultrathin, high-density electronic devices with potential applications ranging…
In semiconductor nanostructures, optical excitation typically creates bound electron-hole states, such as excitons, trions, and larger complexes. Their relative motion is described by the Wannier equation, which is valid only for spatially…
The energy levels of hydrogen and helium atoms in strong magnetic fields are calculated in this study. The current work contains estimates of the binding energies of the first few low-lying states of these systems that are improvements upon…
Angle-resolved photoemission spectra are calculated microscopically for the two-dimensional attractive Hubbard model. A system of self-consistent T-matrix equations are solved numerically in the real-time domain. The single-particle…
Let $\mathbb{H}$ be the three-dimensional Heisenberg group. We introduce a structure on the Heisenberg group which consists of the biregular representation of $\mathbb{H\times H}$ restricted to some discrete subset of $\mathbb{H\times H}$…
A computer program is presented by which one may calculate the multiple electric dipole, electric quadrupole and magnetic dipole Coulomb excitation with relativistic heavy ions. The program applies to an arbitrary nucleus, specified by the…
The direct transition-matrix approach to determination of the electric polarizabilities of quantum bound systems developed in my recent work is applied to study the electric multipole polarizabilities of a two-particle bound complex with a…
Van der Waals heterostructures (vdWH) provide an ideal playground for exploring light-matter interactions at the atomic scale. In particular, structures with a type-II band alignment can yield detailed insight into free carrier-to-photon…
In the near future, material and drug design may be aided by quantum computer assisted simulations. These have the potential to target chemical systems intractable by the most powerful classical computers. However, the resources offered by…
The three-body Schr\"odinger equation of the H$_2^+$ hydrogen molecular ion with Coulomb potentials is solved in perimetric coordinates using the Lagrange-mesh method. The Lagrange-mesh method is an approximate variational calculation with…
We study thermodynamic properties and the electrical conductivity of dense hydrogen and deuterium using three methods: classical reactive Monte Carlo (REMC), direct path integral Monte Carlo (PIMC) and a quantum dynamics method in the…
We introduce highly local basis sets for electronic structure which are very efficient for correlation calculations near the complete basis set limit. Our approach is based on gausslets, recently introduced wavelet-like smooth orthogonal…
Using matrix identities, we construct explicit pseudo-exponential-type solutions of linear Dirac, Loewner and Schr\"odinger equations depending on two variables and of nonlinear wave equations depending on three variables.