Related papers: Compactifying Electronic Wavefunctions I: Error-Mi…
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…
Electronic correlated systems are often well described by dynamical mean field theory (DMFT). While DMFT studies have mainly focused hitherto on one-particle properties, valuable information is also enclosed into local two-particle Green's…
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…
The recent development of the density matrix renormalization group (DMRG) method in multireference quantum chemistry makes it practical to evaluate static correlation in a large active space, while dynamic correlation provides a critical…
The strongly correlated fermions play a vital role in modern physics. For a given fermionic Hamiltonian system, the most widely used approach to explore the underlying physics is to study the wave function that incorporates Fermi-Dirac…
The projection-based wave function (WF)-in-DFT embedding enables an efficient description of both the energetics and properties of large and complex chemical systems, with accuracy exceeding that of pure DFT. Recently, we have proposed…
Accurate wave-function descriptions of pristine and defected solids remain challenging due to the simultaneous presence of finite-size, basis-set, and correlation errors. While embedding techniques alleviate finite-size effects and…
A detailed description of the time-step-targetting time evolution method within the DMRG algorithm is presented. The focus of this publication is on the implementation of the algorithm, and on its generic application. The case of one-site…
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 present a tree-tensor-network-based method to study strongly correlated systems with nonlocal interactions in higher dimensions. Although the momentum-space and quantum-chemistry versions of the density matrix renormalization group…
The density matrix renormalization group (DMRG) method has already proved itself as a very efficient and accurate computational method, which can treat large active spaces and capture the major part of strong correlation. Its application on…
I present a density-matrix renormalization-group (DMRG) method for calculating dynamical properties and excited states in low-dimensional lattice quantum many-body systems. The method is based on an exact variational principle for dynamical…
Electronic and/or vibronic coherence has been found by recent ultrafast spectroscopy experiments in many chemical, biological and material systems. This indicates that there are strong and complicated interactions between electronic states…
The Emery model, or three-band Hubbard model, is a Hamiltonian that is thought to contain much of the physics of cuprate superconductors. This model includes two noninteracting $p$ orbitals and one interacting $d$ orbital per unit cell. Few…
The density matrix renormalization group (DMRG) is a powerful numerical technique to solve strongly correlated quantum systems: it deals well with systems which are not dominated by a single configuration (unlike Coupled Cluster) and it…
The density-matrix renormalization group (DMRG) is a numerical algorithm for the efficient truncation of the Hilbert space of low-dimensional strongly correlated quantum systems based on a rather general decimation prescription. This…
We implement and apply time-dependent density matrix renormalization group (TD-DMRG) algorithms at zero and finite temperature to compute the linear absorption and fluorescence spectra of molecular aggregates. Our implementation is within a…
Exact diagonalization (ED) of small model systems gives the thermodynamics of spin chains or quantum cell models at high temperature $T$. Density matrix renormalization group (DMRG) calculations of progressively larger systems are used to…
A numerical approach to ground-state dynamical correlation functions from Density Matrix Renormalization Group (DMRG) is developed. Using sum rules, moments of a dynamic correlation function can be calculated with DMRG, and with the moments…
The density matrix renormalization group (DMRG) method introduced by White for the study of strongly interacting electron systems is reviewed; the method is variational and considers a system of localized electrons as the union of two…