We have studied the Metal-Insulator like Transition (MIT) in lithium and beryllium ring-shaped clusters through ab initio Density Matrix Renormalization Group (DMRG) method. Performing accurate calculations for different interatomic distances and usi
ng Quantum Information Theory (QIT) we investigated the changes occurring in the wavefunction between a metallic-like state and an insulating state built from free atoms. We also discuss entanglement and relevant excitations among the molecular orbitals in the Li and Be rings and show that the transition bond length can be detected using orbital entropy functions. Also, the effect of different orbital basis on the effectiveness of the DMRG procedure is analyzed comparing the convergence behavior.
We present a tree-tensor-network-state (TTNS) method study of the ionic-neutral curve crossing of LiF. For this ansatz, the long-range correlation deviates from the mean-field value polynomially with distance, thus for quantum chemical applications t
he computational cost could be significantly smaller than that of previous attempts using the density matrix renormalization group (DMRG) method. Optimization of the tensor network topology and localization of the avoided crossing are discussed in terms of entanglement.
We study the elementary excitations of a model Hamiltonian for the $pi$-electrons in poly-diacetylene chains. In these materials, the bare band gap is only half the size of the observed single-particle gap and the binding energy of the exciton of 0.5
eV amounts to 20% of the single-particle gap. Therefore, exchange and correlations due to the long-range Coulomb interaction require a numerically exact treatment which we carry out using the density-matrix renormalization group (DMRG) method. Employing both the Hubbard--Ohno potential and the screened potential in one dimension, we reproduce the experimental results for the binding energy of the singlet exciton and its polarizability. Our results indicate that there are optically dark states below the singlet exciton, in agreement with experiment. In addition, we find a weakly bound second exciton with a binding energy of 0.1 eV. The energies in the triplet sector do not match the experimental data quantitatively, probably because we do not include polaronic relaxation effects.
The commensurate $p/q$-filled $n$-component Hubbard chain was investigated by bosonization and high-precision density-matrix renormalization-group analysis. It was found that depending on the relation between the number of components $n$, and the fil
ling parameter $q$, the system shows metallic or insulating behavior, and for special fillings bond-ordered (dimerized, trimerized, tetramerized etc.) ground state develops in the insulating phase. A mean-field analysis shows that this bond ordering is a direct consequence of the spin-exchange interaction, which plays a crucial role in the one-parameter Hubbard model -- not only for infinite Coulomb repulsion, but for intermediate values as well.
The one-dimensional repulsive SU$(n)$ Hubbard model is investigated analytically by bosonization approach and numerically using the density-matrix renormalization-group (DMRG) method for $n=3,4$, and 5 for commensurate fillings $f=p/q$ where $p$ and
$q$ are relatively prime. It is shown that the behavior of the system is drastically different depending on whether $q>n$, $q=n$, or $q<n$. When $q>n$, the umklapp processes are irrelevant, the model is equivalent to an $n$-component Luttinger liquid with central charge $c=n$. When $q=n$, the charge and spin modes are decoupled, the umklapp processes open a charge gap for finite $U>0$, whereas the spin modes remain gapless and the central charge $c=n-1$. The translational symmetry is not broken in the ground state for any $n$. On the other hand, when $q<n$, the charge and spin modes are coupled, the umklapp processes open gaps in all excitation branches, and a spatially nonuniform ground state develops. Bond-ordered dimerized, trimerized or tetramerized phases are found depending on the filling.
