Related papers: Population Analysis with Wannier Orbitals
Gravitational waves provide a powerful probe of both the astrophysical processes driving black hole mergers and the dynamics of the Universe, but these measurements rely on accurately inferring the unknown underlying population. We perform…
We consider a sequence of quantized Lorentzian pulses of non-interacting electrons impinging on a quantum point contact (QPC) and study the waiting time distribution (WTD), for any transmission and any number of pulses. As the degree of…
Pulay terms arise in the Hellman-Feynman forces in electronic structure calculations when one employs a basis set made of localized orbitals that move with their host atoms. If the total energy of the system depends on a subspace population…
We present a wavefunction-based approach to correlated ab initio calculations on crystalline insulators of infinite extent. It uses the representation of the occupied and the unoccupied (virtual) single-particle states of the infinite solid…
Gravitational wave measurements will provide insight into the population of coalescing compact binaries throughout the universe. We describe and demonstrate a flexible parametric method to infer the event rate as a function of compact…
Spin-orbit interaction is an important vehicle for spin relaxation. At finite temperature lattice vibrations modulate the spin-orbit interaction and thus generate a mechanism for spin-phonon coupling, which needs to be incorporated in any…
We extend the Intrinsic Atomic Orbital (IAO) method for localisation of molecular orbitals to calculate well-localised generalised Wannier functions in crystals using the Pipek--Mezey locality metric. We furthermore present a one-shot…
We present an efficient scheme for accurate electronic structure interpolations based on the systematically improvable optimized atomic orbitals. The atomic orbitals are generated by minimizing the spillage value between the atomic basis…
The spatial Fourier spectrum of the electron density distribution in a finite 1D system and the distribution function of electrons over single-particle states are studied in detail to show that there are two universal features in their…
Raman scattering is emerging as a surprising probe of electron topology in quantum materials. It has been used recently to detect and characterize a topological phase transition that accompanies the magnetic transition in Nd$_2$Ir$_2$O$_7$.…
We consider a 2D ballistic and quasi-ballistic structures with spin-orbit-related splitting of the electron spectrum. The ballistic region is attached to the leads with a voltage applied between them. We calculate the edge spin density…
We demonstrate an enhancement of the plane wave expansion method treating two-dimensional photonic crystals by applying Fourier factorization with generally elliptic polarization bases. By studying three examples of periodically arranged…
Shortly after a new class of objects is discovered, the attention shifts from the properties of the individual sources to the question of their origin: do all sources come from the same underlying population, or several populations are…
Localized basis sets in the projector augmented wave formalism allow for computationally efficient calculations within density functional theory (DFT). However, achieving high numerical accuracy requires an extensive basis set, which also…
We study statistical properties of a class of band random matrices which naturally appears in systems of interacting particles. The local spectral density is shown to follow the Breit-Wigner distribution in both localized and delocalized…
A theory for an electron affinity of ionic clusters is proposed both in a quasiclassical approach and with quantization of a polarization electric field in a nanoparticle. An interaction of an electron with longitudinal optical phonons in…
Quantum theory is proposed of high energy electrons scattering in ultrathin crystals. This theory is based upon a special representation of the scattering amplitude in the form of the integral over the surface surrounding the crystal, and…
With the aim of future applications in quantum mechanical embedding in extended systems such as crystals, we suggest a simple and computationally efficient method which enables construction of a set of nonorthogonal highly localized…
In this paper we present an approach aimed at performing many-body calculations of Born-effective charges of crystalline insulators, by including the electron-correlation effects. The scheme is implemented entirely in the real space, using…
We present the formalism and demonstrate the use of the overlapping muffin-tin approximation (OMTA). This fits a full potential to a superposition of spherically symmetric short-ranged potential wells plus a constant. For one-electron…