相关论文: Challenges with relativistic GW calculations in so…
The ultimate goal of electronic structure calculations is to make the left and right hand sides of the titled ``equation'' as close as possible. This requires high-precision treatment of relativistic, correlation, and quantum…
A number of methods are discussed which may serve for a treatment of electron correlations in solids. When the electron correlations are relatively weak like in semiconductors or a number of ionic crystals one may start from a…
In this chapter we focus first on the theoretical methods and relevant computational approaches to calculate the electronic structure of atoms, molecules, and clusters containing heavy elements for which relativistic effects become…
We recalculate the leading relativistic corrections for the ground electronic state of the hydrogen molecule using variational method with explicitly correlated functions which satisfy the interelectronic cusp condition. The new…
Electronic resonances are states that are unstable towards loss of electrons. They play critical roles in high-energy environments across chemistry, physics, and biology but are also relevant to processes under ambient conditions that…
Accurate predictions for hydrogen molecular levels require the treatment of electrons and nuclei on an equal footing. While nonrelativistic theory has been effectively formulated this way, calculation of relativistic and quantum…
In this perspective, the various measures of electron correlation used in wavefunction theory, density functional theory and quantum information theory are briefly reviewed. We then focus on a more traditional metric based on dominant…
In principle, the Luttinger-Ward Green's function formalism allows one to compute simultaneously the total energy and the quasiparticle band structure of a many-body electronic system from first principles. We present approximate and exact…
Calculating opacities for a wide range of plasma conditions (i.e. temperature, density, element) requires detailed knowledge of the plasma configuration space and electronic structure. For plasmas composed of heavier elements, relativistic…
The methods which are actively used for electronic structure calculations of low-lying states of heavy- and superheavy-element compounds are briefly described. The advantages and disadvantages of calculations with the Dirac-Coulomb-Breit…
New ways to treat electron correlation in electronic structure problems are discussed in the context of many-electron theory. The present work focuses primarily on static correlation. In related work, a method for including dynamical…
Similar to other electron correlation methods, many-body perturbation theory methods based on Green functions, such as the so-called $GW$ approximation, suffer from the usual slow convergence of energetic properties with respect to the size…
We formulate the calculation of the ground-state wavefunction and energy of a system of strongly correlated electrons in terms of scattering matrices. A hierarchy of approximations is introduced which results in an incremental expansion of…
The electromagnetic instabilities excited by the temperature anisotropy have been always one of the interesting issues in real high-density physical systems, where the relativistic and quantum effects due to spin can be important. This…
While the effect of relativity in the electronic density has been widely studied, the effect on the pair probability, intracule, and extracule densities has not been studied before. Thus, in this work, we unveil new insights related to…
We present a formulation of relativistic self-consistent $GW$ for solids based on the exact two-component formalism with one-electron approximation (X2C1e) and non-relativistic Coulomb interactions. Our theory allows us to study scalar…
The electronic structure of heavy elements, when described in a space-time which the metric is affected by the electromagnetic interaction, presents instabilities. These instabilities increase with the atomic number, and above a critical…
For superheavy elements with atomic numbers $120\leq Z \leq 170$, the concept of the ground-state configuration is being reexamined. To this end, relativistic calculations of the electronic structure of the low-lying levels are carried out…
An approximate relativistic two-component Hamiltonian for use in molecular electronic structure calculations is derived in the form of a sum of fixed atom-centered kinetic and spin-orbit operators added to the non-relativistic Hamiltonian.…
Theoretical descriptions of the spectrum of electronic excitations in real metals have not yet reached a fully predictive, "first-principles" stage. In this paper we begin by presenting brief highlights of recent progress made in the…