Related papers: One-dimensional Continuum Electronic Structure wit…
Density functional theory (DFT) has transformed our ability to investigate and understand electronic ground states. In its original formulation, however, DFT is not suited to addressing (e.g.) degenerate ground states, mixed states with…
We study the one-dimensional $S=1/2$ Heisenberg model with a uniform and a staggered magnetic fields, using the dynamical density-matrix renormalization group (DDMRG) technique. The DDMRG enables us to investigate the dynamical properties…
In a previous paper [J.-M. Bischoff and E. Jeckelmann, Phys. Rev. B 96, 195111 (2017)] we introduced a density-matrix renormalization group method for calculating the linear conductance of one-dimensional correlated quantum systems and…
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…
Density Matrix Renormalization Group (DMRG) algorithm has been extremely successful for computing the ground states of one-dimensional quantum many-body systems. For problems concerned with mixed quantum states, however, it is less…
Using the density-matrix renormalization-group method we study the two-dimensional Ising model in strip geometry. This renormalization scheme enables us to consider the system up to the size 300 x infinity and study the influence of the…
The edge states in the fractional quantum Hall systems at filling factor $\nu=1/3$ are studied by the density matrix renormalization group method. It is shown that the density oscillation induced by the local boundary condition at the edge…
The accurate electronic structure calculation for strongly correlated chemical systems requires an adequate description for both static and dynamic electron correlation, and is a persistent challenge for quantum chemistry. In order to…
Aiming to combine density functional theory (DFT) and wavefunction theory, we study a mapping from the many-body interacting system to an effectively-interacting Kohn-Sham system instead of a non-interacting Kohn-Sham system. Because a…
A symmetrized Density Matrix Renormalization Group procedure together with the correction vector approach is shown to be highly accurate for obtaining dynamic linear and third order polarizabilities of one-dimensional Hubbard and $U-V$…
Density functional theory is currently the most widely applied method in electronic structure theory. The Kohn-Sham method, based on a fictitious system of non-interacting particles, is the work horse of the theory. The particular form of…
Ground-state Kohn-Sham density functional theory provides, in principle, the exact ground-state energy and electronic spin-densities of real interacting electrons in a static external potential. In practice, the exact density functional for…
We extend our density matrix embedding theory (DMET) [Phys. Rev. Lett. 109 186404 (2012)] from lattice models to the full chemical Hamiltonian. DMET allows the many-body embedding of arbitrary fragments of a quantum system, even when such…
We study theoretically poly-diacetylene chains diluted in their monomer matrix. We employ the density-matrix renormalization group method (DMRG) on finite chains to calculate the ground state and low-lying excitations of the corresponding…
The one-dimensional (1D) $t-J$ model is investigated using the density matrix renormalization group (DMRG) method. We report for the first time a generalization of the DMRG method to the case of arbitrary band filling and prove a theorem…
We introduce a class of variational states to describe quantum many-body systems. This class generalizes matrix product states which underly the density-matrix renormalization group approach by combining them with weighted graph states.…
This article is a pedagogical introduction to the density matrix renormalization group method and its application in quantum chemistry. It presents the easy-to-understand modern formulation based on matrix product states. It is written in…
We re-adapt a spectral renormalization method, introduced in nonlinear optics, to solve the Kohn-Sham (KS) equations of density functional theory (DFT), with a focus on functionals based on the strictly-correlated electrons (SCE) regime,…
A quantum dot coupled to ferromagnetically polarized one-dimensional leads is studied numerically using the density matrix renormalization group method. Several real space properties and the local density of states at the dot are computed.…
Recent advances in quantum crystallography have shown that, beyond conventional charge density refinement, a one-electron reduced density matrix (1-RDM) satisfying N-representability conditions can be reconstructed using jointly…