Related papers: Electron Dynamics with the Time-Dependent Density …
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…
Dynamical electronic- and vibrational-structure theories have received a growing interest in the last years due to their ability to simulate spectra recorded with ultrafast experimental techniques. The exact time evolution of a molecular…
We study the dynamical density matrix renormalization group (DDMRG) and time-dependent density matrix renormalization group (td-DMRG) algorithms in the ab initio context, to compute dynamical correlation functions of correlated systems. We…
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…
The Density Matrix Renormalization Group (DMRG) method has become a prominent tool for simulating strongly correlated electronic systems characterized by dominant static correlation effects. However, capturing the full scope of electronic…
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 purpose of this paper is (i) to present a generic and fully functional implementation of the density-matrix renormalization group (DMRG) algorithm, and (ii) to describe how to write additional strongly-correlated electron models and…
We introduce the Nuclear Electronic All-Particle Density Matrix Renormalization Group (NEAP-DMRG) method for solving the time-independent Schr\"odinger equation simultaneously for electrons and other quantum species. In contrast to already…
We present the theory, implementation, and benchmarking of a real-time time-dependent density functional theory (RT-TDDFT) module within the RMG code, designed to simulate the electronic response of molecular systems to external…
The density-matrix renormalization-group (DMRG) algorithm is extended to treat time-dependent problems. The method provides a systematic and robust tool to explore out-of-equilibrium phenomena in quantum many-body systems. We illustrate the…
We introduce the transcorrelated Density Matrix Renormalization Group (tcDMRG) theory for the efficient approximation of the energy for strongly correlated systems. tcDMRG encodes the wave function as a product of a fixed Jastrow or…
We present the theory of a density matrix renormalization group (DMRG) algorithm which can solve for both the ground and excited states of non-Hermitian transcorrelated Hamiltonians, and show applications in \emph{ab initio} molecular…
We use the adaptive time-dependent density matrix renormalization group method (t-DMRG) to study the nonequilibrium dynamics of a benchmark quantum impurity system which has a time-dependent Hamiltonian. This model is a resonant-level…
The density-matrix renormalization group (DMRG) method, which can deal with a large active space composed of tens of orbitals, is nowadays widely used as an efficient addition to traditional complete active space (CAS)-based approaches. In…
The study of strongly correlated electron systems remains a fundamental challenge in condensed matter physics, particularly in two-dimensional (2D) systems hosting various exotic phases of matter including quantum spin liquids,…
The Density Matrix Renormalization Group (DMRG) has become a powerful numerical method that can be applied to low-dimensional strongly correlated fermionic and bosonic systems. It allows for a very precise calculation of static, dynamic and…
In this paper, we address the role of electron-electron interactions on the velocities of spin and charge transport in one-dimensional systems typified by conjugated polymers. We employ the Hubbard model to model electron-electron…
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…
The Density Matrix Renormalization Group (DMRG) has become a powerful numerical method that can be applied to low-dimensional strongly correlated fermionic and bosonic systems. It allows for a very precise calculation of static, dynamic and…
A major advance in density-matrix renormalization group (DMRG) calculations has been achieved by the invention of highly efficient DMRG techniques for the simulation of real-time dynamics of strongly correlated quantum systems in one…