Related papers: A new computational framework for spinor-based rel…
We show how the space spinor formalism for 2-component spinors can be used to construct estimates for spinor fields satisfying first order equations. We discuss the connection of the approach presented in this article with other strategies…
We present an accurate method for calculating hyperfine coupling constants (HFCCs) based on the complete active space second-order perturbation theory (CASPT2) with full internal contraction. The HFCCs are computed as a first-order property…
Spin Hamiltonians, like the Heisenberg model, are used to describe magnetic properties of exchange-coupled molecules and solids. For finite clusters, physical quantities such as heat capacities, magnetic susceptibilities or…
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.…
The use of Slater-type spinor orbitals in algebraic solution of the Dirac equation is investigated. The one- and two-center integrals constitute the matrix elements arising in generalized eigenvalue equation for one-electron atoms and…
The essentially unique torsionful version of the classical two-component spinor formalisms of Infeld and van der Waerden is presented. All the metric spinors and connecting objects that arise here are formally the same as the ones borne by…
We consider a spin coherent states description of a general quantum spin system. It is shown that it is possible to use the spin-1/2 representation to study the general spin-J case. We identify the 1/2 spinor components as the homogeneous…
We present a novel approach to study the ground state and elementary excitations in compounds where spins and orbitals are entangled by on-site relativistic spin-orbit interaction. The appropriate degrees of freedom are localized states…
We present an efficient and cost-effective implementation for the exact two-component atomic mean field (X2CAMF) based coupled cluster (CC) method, which integrates frozen natural spinors (FNS) and the Cholesky decomposition (CD) technique.…
Nucleon spin structure has been an active and exciting subject of interest for the last three decades. Recent precision spin-structure data from Jefferson Lab have significantly advanced our knowledge of nucleon structure in the valence…
A revised program for generating the spin-angular coefficients in relativistic atomic structure calculations is presented. When compared with our previous version [G.Gaigalas, S.Fritzsche and I.P.Grant, CPC 139 (2001) 263], the new version…
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…
We compute spinning four point functions in the quasi-fermionic three dimensional conformal field theory with slightly broken higher spin symmetry at finite t'Hooft coupling. More concretely, we obtain a formula for $\langle j_s…
Core-level spectra of 1s electrons of elements heavier than Ne show significant relativistic effects. We combine advances in orbital optimized DFT (OO-DFT) with the spin-free exact two-component (X2C) model for scalar relativistic effects,…
Selected configuration interaction (SCI) methods, when complemented with a second-order perturbative correction, provide near full configuration interaction (FCI) quality energies with only a small fraction of the Slater determinants of the…
Conformal blocks for four point functions for fields with arbitrary spins in two dimensions are obtained by evaluating an appropriate integral. The results are just products of hypergeometric functions of the conformally invariant cross…
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…
The relativistic three-body problem is approached via the extension of the SL(2,C) group to the Sp(4,C) one. In terms of Sp(4,C) spinors, a Dirac-like equation with three-body kinematics is composed. After introducing the linear in…
A review of some facts concerning classical spacetime geometry is presented together with a description of the most elementary aspects of the two-component spinor formalisms of Infeld and van der Waerden. Special attention is concentrated…
We present the theoretical framework, implementation, and benchmark results for a reduced-cost relativistic equation-of-motion coupled cluster singles and doubles (EOM-CCSD) method based on state-specific frozen natural spinors (SS-FNS). In…