Related papers: Towards accurate spin-orbit splittings from relati…
We identify the dominant computational cost within the recently introduced stochastic and internally contracted FCIQMC-NEVPT2 method for large active space sizes. This arises from the contribution to the four-body intermediates arising from…
We analytically compute, in the first Born approximation for symmetric and asymmetric coplanar geometries, the triple differential cross sections for electron-impact ionization of hydrogen atom in the metastable 2S-state at both low and…
We derive analytic energy gradients of the driven similarity renormalization group (DSRG) multireference second-order perturbation theory (MRPT2) using the method of Lagrange multipliers. In the Lagrangian, we impose constraints for a…
Atomic properties such as field shift constants, magnetic dipole and electric quadrupole hyperfine structure constants, Land\'e $g_J$ factors, and electric quadrupole moments that are described by electronic operators with different ranks…
The implementation of an efficient self-consistent field (SCF) method including both scalar relativistic effects and spin-orbit interaction in density functional theory (DFT) is presented. We make use of Gaussian-type orbitals (GTOs) and…
We investigate the role of the electron correlation effects in the calculations of the electric dipole polarizabilities (\alpha) of elements belonging to three different groups of periodic table. To understand the propagation of the…
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…
Seeking for a relativistic generalisation of the non-relativistic Schroedinger equation, one very soon arrives at equations with a square-root operator by having applied the quantum mechanical correspondence principle to the formula of…
We present a second-order formulation of multi-reference algebraic diagrammatic construction theory [Sokolov, A. Yu. J. Chem. Phys. 2018, 149, 204113] for simulating photoelectron spectra of strongly correlated systems (MR-ADC(2)). The…
Non-relativistic spin splitting in antiferromagnets has recently attracted considerable attention. Here we present a universal framework for controlling such spin splitting by identifying and manipulating the key atomic distortions that…
We report effects of electron-electron (\emph{e-e}) interaction on electron spin resonance (ESR) in perpendicular magnetic field in two-dimensional (2D) systems with Bychkov-Rashba spin splitting induced by spin-orbit interaction (SOI) and…
We develop a systematic framework for the spin adaptation of the cumulants of p-particle reduced density matrices (RDMs), with explicit constructions for p = 1 to 3. These spin-adapted cumulants enable rigorous treatment of both S_z and S^2…
In this contribution, we start off from a fully relativistic description of a single electron non-minimally coupled to an external electromagnetic field. Making direct use of the field equation, instead of canonically deriving from the…
It is well-known that not only the orbital ordering but also the choice of the orbitals themselves as the basis may significantly influence the computational efficiency of density-matrix renormalization group (DMRG) calculations. In this…
We study the mechanism of the triplet superconductivity (TSC) in Sr$_2$RuO$_4$ based on the multiorbital Hubbard model. The electronic states are studied using the recently developed renormalization group method combined with the…
A previously proposed non-canonical coupled-perturbed Kohn-Sham density functional theory (KS-DFT)/Hartree-Fock (HF) treatment for spin-orbit coupling is here generalized to infinite periodic systems. The scalar-relativistic periodic…
In parallel to the unified construction of relativistic Hamiltonians based solely on physical arguments [J. Chem. Phys. 160, 084111 (2024)], a unified implementation of relativistic wave function methods is achieved here via programming…
The near-exact iCIPT2 approach for strongly correlated systems of electrons, which stems from the combination of iterative configuration interaction (iCI, an exact solver of full CI) with configuration selection for static correlation and…
Four-component Dirac Hartree--Fock is an accurate mean-field method for treating molecular systems where relativistic effects are important. However, the computational cost and complexity of the two-electron interaction makes this method…
Modified dispersion relations (MDRs) and noncommutative geometries are phenomenological models of Planck-scale corrections to relativistic kinematics, motivated by several approaches to quantum gravity. High-energy astrophysical…