相关论文: A comparison between the one- and two-step spin-or…

The density matrix renormalization group (DMRG) method generates the low-energy states of linear systems of $N$ sites with a few degrees of freedom at each site by starting with a small system and adding sites step by step while keeping…

In this work we demonstrate that the heat bath configuration interaction (HCI) and its semistochastic extension can be used to treat relativistic effects and electron correlation on an equal footing in large active spaces to calculate the…

We recently introduced [J. Chem. Phys. 152 2020, 204103] the nuclear-electronic all-particle density matrix renormalization group method (NEAP-DMRG) to solve the molecular Schr\"{o}dinger equation, based on a stochastically optimized…

We investigate the application of the Density Matrix Renormalization Group (DMRG) to the Hubbard model in momentum-space. We treat the one-dimensional models with dispersion relations corresponding to nearest-neighbor hopping and $1/r$…

In this work we experimentally study the efficiency of various dynamical decoupling sequences for suppressing decoherence of single as well as multiple quantum coherences on large spin-clusters. The system involves crystallites of a…

Strongly correlated systems containing d/f-electrons present a challenge to conventional density functional theory (DFT), such as the widely used local density approximation (LDA) or generalized gradient approximation (GGA). In this work,…

An active space variational calculation of the 2-electron reduced density matrix (2-RDM) is derived and implemented where the active orbitals are correlated within the pair approximation. The pair approximation considers only doubly…

Spin-orbit coupling (SOC) is an essential ingredient in topological materials, conventional and quantum-gas based alike.~Engineered spin-orbit coupling in ultracold atom systems --unique in their experimental control and measurement…

The spin 1/2 XXZ chain in a random magnetic field pointing in the Z direction is numerically studied using the Density Matrix Renormalization Group (DMRG) method. The phase diagram as a function of the anisotropy of the XXZ Hamiltonian and…

Correlated electron physics is intrinsically a multiscale problem, since high-energy electronic states screen the interactions between the correlated electrons close to the Fermi level, thereby reducing the magnitude of the interaction…

We improve the density-matrix renormalization group (DMRG) evaluation of the Kubo formula for the zero-temperature linear conductance of one-dimensional correlated systems.The dynamical DMRG is used to compute the linear response of a…

We use CheMPS2, our free open-source spin-adapted implementation of the density matrix renormalization group (DMRG) [Wouters et al., Comput. Phys. Commun. 185, 1501 (2014)], to study the lowest singlet, triplet, and quintet states of the…

A modified density matrix renormalization group (DMRG) algorithm is applied to the zigzag spin-1/2 chain with frustrated antiferromagnetic exchange $J_1$, $J_2$ between first and second neighbors. The modified algorithm yields accurate…

The spin-orbit couplings (SOCs) of hydrogenated and fluorinated graphenes are calculated from the first principles method. It is found that the SOC-induced band splittings near their Fermi energies can be significantly enhanced to the order…

We present an efficient implementation of the Density Matrix Renormalization Group (DMRG) algorithm that includes an optimal ordering of the proton and neutron orbitals and an efficient expansion of the active space utilizing various…

We theoretically study dilute superfluidity of spin-1 bosons with antiferromagnetic interactions and synthetic spin-orbit coupling (SOC) in a one-dimensional lattice. Employing a combination of density matrix renormalization group and…

Anisotropic magnetic exchange interactions lead to a surprisingly rich variety of the magnetic properties. Considering the spin orbit coupling (SOC) as perturbation, we extract the general expression of a bilinear spin Hamiltonian,…

We present an extension of the dynamical cluster approximation (DCA) that incorporates Rashba spin-orbit coupling (SOC) to investigate the interplay between disorder, spin-orbit interaction, and nonlocal spatial correlations in disordered…

We study the influence of spin--orbit coupling (SOC) on orbital magnetism in $\mathrm{Pb}_{1-x}\mathrm{Sn}_x\mathrm{Te}$, a narrow-gap semiconductor. Using the $\pi$-matrix method, we calculate material-specific Landau levels and evaluate…

Multi-configurational wave-function theory (MC-WFT) that combines complete active space self-consistent field (CASSCF) approach with subsequent state interaction (SI) treatment of spin-orbit coupling (SOC), abbreviated as CASSCF-SO, plays…