相关论文: Challenges with relativistic GW calculations in so…
Except for small molecules, it is impossible to solve many electrons systems without imposing severe approximations. If the configuration interaction approaches (CI) or Coupled Clusters techniques \cite{FuldeBook} are applicable for…
Gravito-electromagnetism is somewhat ubiquitous in relativity. In fact, there are many situations where the effects of gravitation can be described by formally introducing "gravito-electric" and "gravito-magnetic" fields, starting from the…
Band structures for solid rare gases (Ne, Ar) have been calculated using the GW approximation. All electron and pseudopotential ab initio calculations were performed using Gaussian orbital basis sets and the dependence of particle-hole gaps…
Ab initio modeling of molecular electronics is nowadays routinely performed by combining the Density Functional Theory (DFT) and Nonequilibrium Green function (NEGF) techniques. This method has its roots in the current formula given by Meir…
Atomic high-precision measurements have become a competitive and essential technique for tests of fundamental physics, the Standard Model, and our theory of gravity. It is therefore self-evident that such measurements call for a consistent…
Under a certain scaling, the electron densities of finite systems become both large and slowly-varying, so that the gradient expansions of the density functionals for the Kohn-Sham kinetic and exchange energies become asymptotically exact…
Astrophysical observations suggest that magnetic reconnection in relativistic plasmas plays an important role in the acceleration of energetic particles. Modeling this accurately requires numerical schemes capable of addressing large scales…
We discuss the tight-binding models of solid state physics with the $Z_2$ sublattice symmetry in the presence of elastic deformations, and their important particular case -the tight binding model of graphene. In order to describe the…
The electromagnetic responses obtained from Green's function Monte Carlo (GFMC) calculations are based on realistic treatments of nuclear interactions and currents. The main limitations of this method comes from its nonrelativistic nature…
The need for accurate calculations on atoms and diatomic molecules is motivated by the opportunities and challenges of such studies. The most commonly-used approach for all-electron electronic structure calculations in general - the linear…
A simple formula is obtained for coupling electrons in a complex system to the electromagnetic field. It includes the effect of intra-atomic excitations and nuclear motion, and can be applied in. e.g., first-principles-based simulations of…
Well known weakness of Gravity in particle physics is an illusion caused by underestimation of the role of spin in gravity. Relativistic rotation is inseparable from spin, which for elementary particles is extremely high and exceeds mass on…
Effects of relative orientation of the molecules on electron transport in molecular devices are studied by non-equilibrium Green's function method based on density functional theory. In particular, two molecular devices, with the planer…
The many-body $GW$ formalism, for the calculation of ionization potentials or electronic affinities, relies on the frequency-dependent dielectric function built from the electronic degrees of freedom. Considering the case of water as a…
The study of electronic transitions within a molecule connected to the absorption or emission of light is a common task in the process of the design of new materials. The transitions are complex quantum mechanical processes and a detailed…
Accurate calculations of the binding energies, the hyperfine splitting, the bound-electron g-factor, and the parity nonconservation effects in heavy few-electron ions are considered. The calculations include the relativistic, quantum…
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…
We review the progress in atomic structure theory with a focus on superheavy elements and the aim to predict their ground state configuration and element's placement in the periodic table. To understand the electronic structure and…
We present an approach to solid-state electronic-structure calculations based on the finite-element method. In this method, the basis functions are strictly local, piecewise polynomials. Because the basis is composed of polynomials, the…
A minority relativistic electron component can arise in both laboratory and naturally-occurring plasmas. In the presence of high-atomic-number ion species, the ion charge state distribution at low bulk electron temperature can be dominated…