Related papers: Electron Dynamics with the Time-Dependent Density …
In the last decade, the quantum chemical version of the density matrix renormalization group (DMRG) method has established itself as the method of choice for calculations of strongly correlated molecular systems. Despite its favourable…
A density-matrix renormalization group (DMRG) method for highly anisotropic two-dimensional systems is presented. The method consists in applying the usual DMRG in two steps. In the first step, a pure one dimensional calculation along the…
We have applied the momentum space version of the Density Matrix Renormalization Group method ($k$-DMRG) in quantum chemistry in order to study the accuracy of the algorithm in the new context. We have shown numerically that it is possible…
We study one dimensional models of diatomic molecules where both the electrons and nuclei are treated as quantum particles, going beyond the usual Born-Oppenheimer approximation. The continuous system is approximated by a grid which…
We propose a simple modification of the density matrix renormalization group (DMRG) method in order to tackle strongly disordered quantum spin chains. Our proposal, akin to the idea of the adaptive time-dependent DMRG, enables us to reach…
Variational approaches for the calculation of vibrational wave functions and energies are a natural route to obtain highly accurate results with controllable errors. However, the unfavorable scaling and the resulting high computational cost…
We present a new implementation of the driven similarity renormalization group (DSRG) based on a density matrix renormalization group (DMRG) reference. The explicit build of high-order reduced density matrices is avoided by forming…
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…
The Density Matrix Renormalization Group (DMRG) method is developed for application to realistic nuclear systems. Test results are reported for 24Mg.
We present for the first time time-dependent density-matrix renormalization-group simulations (t-DMRG) at finite temperatures. It is demonstrated how a combination of finite-temperature t-DMRG and time-series prediction allows for an easy…
A new method to perform linear and finite bias conductance calculations in one dimensional systems based on the calculation of real time evolution within the Density Matrix Renormalization Group (DMRG) is presented. We consider a system of…
The density matrix renormalization group (DMRG) approach is arguably the most successful method to numerically find ground states of quantum spin chains. It amounts to iteratively locally optimizing matrix-product states, aiming at better…
In this work, we derive a multi-fragment real-time extension of projected density matrix embedding theory (pDMET) designed to treat non-equilibrium electron dynamics in strongly correlated systems. As in the previously developed static…
Based on the contractor renormalization group (CORE) method and the density matrix renormalization group (DMRG) method, a new computational scheme, which is called the block density matrix renormalization group with effective interactions…
We formulate and implement the core-valence separated multireference equation-of-motion driven similarity renormalization group method (CVS-IP-EOM-DSRG) for simulating X-ray photoelectron spectra (XPS) of strongly correlated molecular…
We generalize the recently introduced Density-Matrix Renormalization Group (DMRG-X) [Khemani et al, PRL 2016] algorithm to obtain Floquet eigenstates of one-dimensional, periodically driven many-body localized systems. This generalization…
The generalization of Density Matrix Renormalization Group (DMRG) approach as implemented in quantum chemistry, to the case of non-orthogonal orbitals is carefully analyzed. This generalization is attractive from the physical point of view…
In the realm of quantum chemistry, the accurate prediction of electronic structure and properties of nanostructures remains a formidable challenge. Density Functional Theory (DFT) and Density Matrix Renormalization Group (DMRG) have emerged…
We present a new hybrid multiconfigurational method based on the concept of range-separation that combines the density matrix renormalization group approach with density functional theory. This new method is designed for the simultaneous…
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…