Related papers: Simulating real-time molecular electron dynamics e…
A simplified version of White's Density Matrix Renormalization Group (DMRG) algorithm has been used to find the ground state of the free particle on a tight-binding lattice. We generalize this algorithm to treat the tight-binding particle…
Explicitly correlated methods, such as the transcorrelated method which shifts a Jastrow or Gutzwiller correlator from the wave function to the Hamiltonian, are designed for high-accuracy calculations of electronic structures, but their…
We propose a new molecular simulation framework that combines the transferability, robustness and chemical flexibility of an ab initio method with the accuracy and efficiency of a machine learned force field. The key to achieve this mix is…
We introduce a practical hybrid approach that combines orbital-free density functional theory (DFT) with Kohn-Sham DFT for speeding up first-principles molecular dynamics simulations. Equilibrated ionic configurations are generated using…
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…
In recent years, experimental techniques have enabled the creation of endofullerene peapod nanomolecular assemblies. It was previously suggested that the rotor model resulting from the placement of dipolar linear rotors in one-dimensional…
We investigate the effects of electronic correlations on the Bernevig-Hughes-Zhang model using the real-space density matrix renormalization group (DMRG) algorithm. We introduce a method to probe topological phase transitions in systems…
We introduce a picture to analyze the density matrix renormalization group (DMRG) numerical method from a quantum information perspective. This leads us to introduce some modifications for problems with periodic boundary conditions in which…
Favorably scaling numerical time-dependent many-electron techniques such as time-dependent density functional theory (TDDFT) with adiabatic exchange-correlation potentials typically fail in capturing highly correlated electron dynamics. We…
The Density Matrix Renormalisation Group (DMRG) is an electronic structure method that has recently been applied to ab-initio quantum chemistry. Even at this early stage, it has enabled the solution of many problems that would previously…
The molecular dynamics (MD) simulation technique has been widely used in complex systems, but the accessible time scale is limited due to the requirement of small integration timesteps. Here, we propose a novel method, named Exploratory…
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…
We demonstrate how to parallelize the density matrix renormalization group (DMRG) algorithm in real space through a straightforward modification of serial DMRG. This makes it possible to apply at least an order of magnitude more…
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…
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…
Real-time time-dependent density functional theory (RT-TDDFT) is known to be hindered by the very small time step (attosecond or smaller) needed in the numerical simulation due to the fast oscillation of electron wavefunctions, which…
The density matrix renormalization group (DMRG) has been extended to study quantum phase transitions on random graphs of fixed connectivity. As a relevant example, we have analysed the random Ising model in a transverse field. If 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 investigate the application of the Density Matrix Renormalization Group (DMRG) to the Hubbard model in momentum-space. We treat the one-dimensional models with dispersion relations corresponding to nearest-neighbor hopping and $1/r$…
I revisit the infinite-size variant of the Density Matrix Renormalization Group (iDMRG) algorithm for obtaining a fixed-point translationally invariant matrix product wavefunction in the context of one-dimensional quantum systems. A crucial…