Related papers: Excited-state DMRG made simple with FEAST
Linear response theory for the density matrix renormalization group (DMRG-LRT) was first presented in terms of the DMRG renormalization projectors [Dorando et al., J. Chem. Phys. 130, 184111 (2009)]. Later, with an understanding of the…
The dissociation of $\rm N_2$ and $\rm N_2^+$ has been studied by using the \emph{ab initio} Density Matrix Renormalization Group (DMRG) method. Accurate Potential Energy Surfaces (PES) have been obtained for the electronic ground states of…
The development of variational density functional theory approaches to excited electronic states is impeded by limitations of the commonly used self-consistent field (SCF) procedure. A method based on a direct optimization approach as well…
Tensor network algorithms have been remarkably successful solving a variety of problems in quantum many-body physics. However, algorithms to optimize two-dimensional tensor networks known as PEPS lack many of the aspects that make the…
Density Matrix Renormalization Group (DMRG) and its extensions in the form of Matrix Product States (MPS) are arguably the choice for the study of one dimensional quantum systems in the last three decades. However, due to the limited…
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…
A direct orbital optimization method is presented for density functional calculations of excited electronic states using either a real space grid or a plane wave basis set. The method is variational, provides atomic forces in the excited…
Density matrix renormalization group (DMRG) is one of the most powerful numerical methods available for many-body systems. In this work, we develop a perturbation theory of DMRG (PT-DMRG) to largely increase its accuracy in an extremely…
Understanding the intricate properties of one-dimensional quantum systems coupled to multiple reservoirs poses a challenge to both analytical approaches and simulation techniques. Fortunately, density matrix renormalization group-based…
The density matrix renormalization group (DMRG) is a powerful method to treat static correlation. Here we present an inexpensive way to add additional dynamic correlation energy to a DMRG self-consistent field (DMRG) wave function using…
We have devised and implemented a local ab initio Density Matrix Renormalization Group (DMRG) algorithm to describe multireference nondynamic correlations in large systems. For long molecules that are extended in one of their spatial…
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…
Accurate electronic structure calculations are essential in modern materials science, but strongly correlated systems pose a significant challenge due to their computational cost. Traditional methods, such as complete active space…
An extension of the the density matrix renormalization group (DMRG) method is presented. Besides the two groups or classes of block states considered in White's formulation, the retained $m$ states and the neglected ones, we introduce an…
The density matrix renormalization group (DMRG) is applied to some one-dimensional reaction-diffusion models in the vicinity of and at their critical point. The stochastic time evolution for these models is given in terms of a non-symmetric…
We demonstrate that, rather than resorting to high-cost dynamic correlation methods, qualitative failures in excited-state potential energy surface predictions can often be remedied at no additional cost by ensuring that optimal molecular…
The low temperature thermodynamics of correlated 1D fermionic models with spin and charge degrees of freedom is obtained by exact diagonalization (ED) of small systems and followed by density matrix renormalization group (DMRG) calculations…
The numerical renormalization group (NRG) is rephrased as a variational method with the cost function given by the sum of all the energies of the effective low-energy Hamiltonian. This allows to systematically improve the spectrum obtained…
In this paper, we propose a modified Density Matrix Renormalization Group (DMRG) algorithm to preferentially select minimum entropy states (minimally entangled states) in finite systems with asymptotic ground state degeneracy. The algorithm…
The density matrix renormalization group (DMRG) approach is extended to complex-symmetric density matrices characteristic of many-body open quantum systems. Within the continuum shell model, we investigate the interplay between many-body…