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New ways to treat electron correlation in electronic structure problems are discussed in the context of many-electron theory. The present work focuses primarily on static correlation. In related work, a method for including dynamical…
The density matrix renormalization group (DMRG) is a numerical method that optimizes a variational state expressed by a tensor product. We show that the ground state is not fully optimized as far as we use the standard finite system…
We employ the density matrix renormalization group (DMRG) and the wave function factorization method for the numerical solution of large scale nuclear structure problems. The DMRG exhibits an improved convergence for problems with realistic…
We investigate convergence of the density matrix renormalization group (DMRG) in the thermodynamic limit for gapless systems. Although the DMRG correlations always decay exponentially in the thermodynamic limit, the correlation length at…
We implement an efficient numerical method to calculate response functions of complex impurities based on the Density Matrix Renormalization Group (DMRG) and use it as the impurity-solver of the Dynamical Mean Field Theory (DMFT). This…
Understanding electron correlation is crucial for developing new concepts in electronic structure theory, especially for strongly correlated electrons. We compare and apply two different approaches to quantify correlation contributions of…
Compared to ground state electronic structure optimizations, accurate simulations of molecular real-time electron dynamics are usually much more difficult to perform. To simulate electron dynamics, the time-dependent density matrix…
The dynamical mean field theory (DMFT) has become a standard technique for the study of strongly correlated models and materials overcoming some of the limitations of density functional approaches based on local approximations. An important…
Reliable quantum chemical methods for the description of molecules with dense-lying frontier orbitals are needed in the context of many chemical compounds and reactions. Here, we review developments that led to our newcomputational toolbo x…
Recent high resolution Compton scattering experiments clearly reveal that there are fundamental limitations to the conventional local density approximation (LDA) based description of the ground state electron momentum density (EMD) in…
We report a way of wave function estimation for the density matrix renormalization group (DMRG) method applied to quantum systems, which has 2-site modulation, when the system size extension is necessary in both the finite and the infinite…
Dynamical Mean-Field Theory (DMFT) has opened new perspectives for the investigation of strongly correlated electron systems and greatly improved our understanding of correlation effects in models and materials. In contrast to…
In a recent Letter [Phys. Rev. Lett. 88, 256403(2002), cond-mat/0109158] Cazalilla and Marston proposed a time-dependent density- matrix renormalization group (TdDMRG) algorithm for the accurate evaluation of out-of-equilibrium properties…
Accurate many-body treatments of condensed-phase systems are challenging because correlated solvers such as full configuration interaction (FCI) and the density matrix renormalization group (DMRG) scale exponentially with system size.…
We extend the spin-adapted density matrix renormalization group (DMRG) algorithm of McCulloch and Gulacsi [Europhys. Lett.57, 852 (2002)] to quantum chemical Hamiltonians. This involves two key modifications to the non-spin-adapted DMRG…
The density-matrix renormalization group (DMRG) applied to transfer matrices allows it to calculate static as well as dynamical properties of one-dimensional quantum systems at finite temperature in the thermodynamic limit. To this end the…
Transcorrelation (TC) techniques effectively enhance convergence rates in strongly correlated fermionic systems by embedding electron-electron cusp into the Jastrow factor of similarity transformations, yielding a non-Hermitian, yet…
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…
Numerical renormalization group (NRG) calculations of quantum impurity models, based on a logarithmic discretization in energy of electronic or bosonic Hamiltonians, provide a powerful tool to describe physics involving widely separated…
We apply the density matrix renormalization group (DMRG) method to a non-equilibrium problem: the asymmetric exclusion process in one dimension. We study the stationary state of the process to calculate the particle density profile…