相关论文: Challenges with relativistic GW calculations in so…
The $GW$ approximation has become a method of choice for predicting quasiparticle properties in solids and large molecular systems, owing to its favorable accuracy-cost balance. However, its accuracy is the result of a fortuitous…
Many-particle QED is applied to kinetic theory of radiative processes in many- component plasmas with relativistic electrons and nonrelativistic heavy particles. Within the framework of nonequilibrium Green's function technique, transport…
We present an all-electron, four-component relativistic implementation of electric field gradients (EFGs) at the nuclei using Gaussian-type orbitals and periodic boundary conditions. This allows us to include relativistic effects…
To study crystals that contain heavy atoms, it is important to consider the relativistic effects, as electrons in orbitals close to the atom's nucleus can reach speeds comparable to that of light in a vacuum. In this study, we utilized the…
The electron density, its gradient, and the Kohn-Sham orbital kinetic energy density are the local ingredients of a meta-generalized gradient approximation (meta-GGA). We construct a meta-GGA density functional for the exchange-correlation…
Interfacing materials with electromagnetic cavities offers a route to modify equilibrium properties through structured vacuum fluctuations. The coupling of light with correlated electrons lacks a characteristic energy scale, making vacuum…
In this paper convexity constraints are derived for a background model of electron energy loss spectra (EELS) that is linear in the fitting parameters. The model outperforms a power-law both on experimental and simulated backgrounds,…
Quantum chemistry has been viewed as one of the potential early applications of quantum computing. Two techniques have been proposed for electronic structure calculations: (i) the variational quantum eigensolver and (ii) the…
The relativistic two-body problem is considered for spinless particles subject to an external macroscopic electromagnetic field. When this field is made of the monochromatic superposition of two counter-propagating plane waves (and provided…
The role of relativistic corrections in Coulomb scattering of heavy ions at intermediate energy collisions ($E_{lab}\gtrsim 50$ MeV/n) is investigated by numerically solving a full set of coupled equations. We compare two methods, (a) one…
We propose an approach for the ab initio calculation of materials with strong electronic correlations which is based on all local (fully irreducible) vertex corrections beyond the bare Coulomb interaction. It includes the so-called GW and…
Due to the infinite summation of bubble diagrams, the $GW$ approximation of Green's function perturbation theory has proven particularly effective in the weak correlation regime, where this family of Feynman diagrams is important. However,…
In electronic structure theory, variational methods offer a valuable paradigm for approximating electronic ground states. However, for historical reasons, this principle is mostly restricted to model chemistries in pre-defined fixed basis…
An heuristic semiclassical procedure that incorporates quantum gravity induced corrections in the description of photons and spin 1/2 fermions is reviewed. Such modifications are calculated in the framework of loop quantum gravity and they…
We consider asymptotics of the ground state energy of heavy atoms and molecules and derive it including Schwinger and Dirac corrections. We consider also related topics: an excessive negative charge, ionization energy and excessive negative…
The principal goal of the physics of the fundamental interactions is to provide a consistent description of the nature of the subnuclear forces, which manifest in our universe, together with the gravitational force, in a unified framework.…
Accurate predictions of charge excitation energies of molecules in the disordered condensed phase are central to the chemical reactivity, stability, and optoelectronic properties of molecules and critically depend on the specific…
This work presents accurate {\it ab initio} determination of the magnetic dipole (M1) and electric quadrupole (E2) hyperfine structure constants for the ground and a few low-lying excited states in $^{67}$Zn$^{+}$, which is one of the…
We present the first full-potential method that solves the fully relativistic 4-component Dirac-Kohn-Sham equation for materials in the solid state within the framework of atom-centered Gaussian-type orbitals (GTOs). Our GTO-based method…
We analyze behavior of correlated electrons described by Hubbard-like models at intermediate and strong coupling. We show that with increasing interaction a pole in a generic two-particle Green function is approached. The pole signals…