Related papers: Accuracy and efficiency of modern methods for elec…
The computation of electronic structure properties at the quantum level is a crucial aspect of modern physics research. However, conventional methods can be computationally demanding for larger, more complex systems. To address this issue,…
Accurate ab initio calculations of the energy levels of the superheavy elements Z=112 are presented. Relativistic Hartree-Fock and configuration interaction methods are combined with the many-body perturbation theory to construct the…
Calculations of transition energies between low-lying states of mercury atom are performed in the frame of combined CI/MBPT2 method. Results of all-electron relativistic calculations (using the Dirac-Coulomb Hamiltonian) are compared with…
We introduce a computational scheme for calculating the electronic structure of random alloys that includes electronic correlations within the framework of the combined density functional and dynamical mean-field theory. By making use of…
We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…
We discuss our new implementation of the Real-space Electronic Structure method for studying the atomic and electronic structure of infinite periodic as well as finite systems, based on density functional theory. This improved version which…
We present first principles charge- and spin-selfconsistent electronic structure computations on the Heusler-type disordered alloys Fe$_{3-x}$V$_{x}$X for three different metalloids X=(Si, Ga and Al). In these calculations we use the…
The newly developed machine learning (ML) empirical pseudopotential (EP) method overcomes the poor transferability of the traditional EP method with the help of ML techniques while preserving its formal simplicity and computational…
Accurate spectroscopic investigations of the heaviest elements are inherently challenging, due to their short lifetimes and low production yields. Success of such measurements requires both dedicated experimental techniques and strong…
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…
Electronic resonances are metastable states with finite lifetimes, encountered in processes such as photodetachment, electron transmission, and Auger decay. Resonances appear in Hermitian quantum mechanics as increased density of states in…
A version of the configuration interaction method, which has been recently developed to deal with large number of valence electrons, has been used to calculate magnetic dipole and electric quadrupole hyperfine structure constants for a…
In this paper, we develop a framework to construct energy-preserving methods for multi-components Hamiltonian systems, combining the exponential integrator and the partitioned averaged vector field method. This leads to numerical schemes…
The recent paper of M.Dolg is discussed and his critical remarks with respect to the Generalized Relativistic Effective Core Potential (GRECP) method are shown to be incorrect. Some main features of GRECP are discussed as compared with the…
The hyperfine structure constants of the lowest $s$ and $p_{1/2}$ states of superheavy elements Z=119 and Z= 120$^+$ are calculated using {\em ab initio} approach. Core polarization and dominating correlation effects are included to all…
The correlation calculation of the electronic structure of PbH is carried out with the Generalized Relativistic Effective Core Potential (GRECP) and MultiReference single- and Double-excitation Configuration Interaction (MRD-CI) methods.…
New results about the electromagnetic form factors of the nucleon are obtained with a semirelativistic version of the hypercentral constituent quark model (hCQM) and a relativistic current. The complex structure of the constituent quarks is…
Linear-scaling electronic structure methods based on the calculation of moments of the underlying electronic Hamiltonian offer a computationally efficient and numerically robust scheme to drive large-scale atomistic simulations, in which…
A massively parallel order-N electronic structure theory was constructed by an interdisciplinary research between physics, applied mathematics and computer science. (1) A high parallel efficiency with ten-million-atom nanomaterials was…
Mercury (Hg) and superheavy element copernicium (Cn) are investigated using equation-of-motion relativistic coupled-cluster (EOM-RCC) and configuration interaction plus many-body perturbation theory (CI+MBPT) methods. Key atomic properties…