Related papers: Towards accurate spin-orbit splittings from relati…
The observation of fraction quantum Hall states in twisted MoTe2 has sparked a lof of interest in this phenomenon. Most theoretical works to date rely on the brute-force exact diagonalization which is limited to the one partially occupied…
Evolution of composite spin-orbital order and coupled spin-orbital excitations is studied in a variety of $d^4$ systems with $n$=$4$ electrons in the $t_{2g}$ orbital sector using the generalised self-consistent + fluctuations approach for…
The `system-plus-reservoir' (SPR) model is the most common and effective approach to study quantum dissipative effects. Indeed, it makes quantization possible by considering the whole energy-conserving system, while the reservoir's degrees…
The authors in their previous papers obtained compact, arbitrarily accurate expressions for two-center one- and two-electron relativistic molecular integrals expressed over Slater-type orbitals. In this present study, the accuracy limits of…
The relativistic spinning particle model, proposed in [3,4], is analyzed in a Hamiltonian framework. The spin is simulated by extending the configuration space by introducing a light-like four vector degree of freedom. The model is heavily…
Physics of high-$T_c$ superconducting cuprates is obscured by the effect of strong electronic correlations. One way to overcome the problem is to seek for an exact solution at least within the small cluster and expand it to the whole…
Spin-orbit coupling (SOC) is expected to partly determine the topologically nontrivial electronic structure of heavy half-Heusler ternary compounds. However, to date, attempts to experimentally observe either the strength of SOC or how it…
UGA-SSMRPT2, the spin-free perturbative analogue of Mukerjee's State-Specific Multireference Coupled Cluster Theory (MkMRCC) is known to be successful for size-extensive and intruder-free construction of dissociation curves. This work…
We present an implementation of the relativistic quantum-chemical density matrix renormalization group (DMRG) approach based on a matrix-product formalism. Our approach allows us to optimize matrix product state (MPS) wave functions…
We review recent theoretical developments about the role of spins, electron-electron interactions, and spin-orbit coupling in metal nanoparticles and semiconductor quantum dots. For a closed system, in the absence of spin-orbit coupling or…
We have implemented internally contracted complete active space second order perturbation theory (CASPT2) with the density matrix renormalization group (DMRG) as active space solver [Y. Kurashige and T. Yanai, J. Chem. Phys. 135, 094104…
We propose a self-consistent method for electronic structure calculations of correlated systems, which combines the local spin-density approximation (LSDA) and the dynamical mean field theory (DMFT). The LSDA part is based on the exact…
The hyperfine interaction constants of the 2p4(3P)3p 2Do_{3/2,5/2}, 4Do_{1/2-7/2} and 4Po_{1/2-5/2} levels in neutral fluorine are investigated theoretically. Large-scale calculations are carried out using the multiconfiguration…
Single-molecule magnets (SMMs) are promising candidates for molecular-scale data storage and processing due to their strong magnetic anisotropy and long spin relaxation times. However, as temperature rises, interactions between electronic…
We present a practical approach to treat static and dynamical correlation accurately in large multi-configurational systems. The static correlation is accounted for using the spin-flip approach which is well known for capturing static…
Coupled-cluster theory with single, double, and perturbative triple excitations (CCSD(T)) -- often considered the "gold standard" of main-group quantum chemistry -- is inapplicable to three-dimensional metals due to an infrared divergence,…
The auxiliary functions provide efficient computation of integrals arising at the self-consistent field (SCF) level for molecules using Slater-type bases. This applies both in relativistic and non-relativistic electronic structure theory.…
Analytical templates for the 4-Point Correlation Function (4PCF) covariance matrix have been developed in the past assuming a Gaussian Random Field (GRF). In this work, we present the second part of the beyond GRF calculation of the 4PCF…
We revisit the critical behavior of classical frustrated systems using the nonperturbative renormalization group (NPRG) equation. Our study is performed within the local potential approximation of this equation to which is added the flow of…
The triplet contribution is computed to the 1 and 2 $^1S^\text{e}_0$ states of the He atom, to the $1\ ^1S^\text{e}_0$ state of the Li$^+$ and Be${^{2+}}$ ions, and to the $X\ ^1\Sigma_\text{g}^+$ ground state of the H$_2$ molecule by…