Related papers: Excited state geometry optimization with the densi…
We investigate the ground state properties of a two-dimensional electron gas in the lowest Landau level using the Density Matrix Renormalization Group. The electron gas is confined to a cylinder with a strong magnetic field perpendicular to…
In the approaches based on matrix-product states (MPSs), such as the density-matrix renormalization group (DMRG) method, the ordering of the sites crucially affects the computational accuracy. We investigate the performance of an algorithm…
We propose to boost the performance of the density matrix renormalization group (DMRG) in two dimensions by using Gutzwiller projected states as the initialization ansatz. When the Gutzwiller projected state is properly chosen, the…
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…
We propose a density matrix renormalization group approach to tackle a two-state system coupled to a bosonic bath with continuous spectrum. In this approach, the optimized phonon scheme is applied to several hundred phonon modes which are…
In the past two decades, the density matrix renormalization group (DMRG) has emerged as an innovative new method in quantum chemistry relying on a theoretical framework very different from that of traditional electronic structure…
The particle-hole version of the density-matrix renormalization-group method (PH-DMRG) is utilized to calculate the ground-state energy of an interacting two-dimensional quantum dot. We show that a modification of the method, termed…
Density functional calculations of Rydberg excited states up to high energy are carried out for several molecules using an approach where the orbitals are variationally optimized by converging on saddle points on the electronic energy…
Joint ground states of two directed polymers in a random medium are investigated. Using exact min-cost flow optimization the true two-line ground-state is compared with the single line ground state plus its first excited state. It is found…
A dynamical model of the dielectric screening of conjugated polymers is introduced and solved using the density matrix renormalization group method. The model consists of a line of quantized dipoles interacting with a polymer chain. The…
We analyze the properties of the quasiparticle excitations of metallic antiferromagnetic states in a strongly correlated electron system. The study is based on dynamical mean field theory (DMFT) for the infinite dimensional Hubbard model…
Wavefunctions restricted to electron pair states are promising models for strongly-correlated systems. Specifically, the pair Coupled Cluster Doubles (pCCD) ansatz allows us to accurately describe bond dissociation processes and…
The polarizable embedding (PE) approach is a flexible embedding model where a pre-selected region out of a larger system is described quantum mechanically while the interaction with the surrounding environment is modeled through an…
The stripe state in the lowest Landau level is studied by the density matrix renormalization group (DMRG) method. The ground state energy and pair correlation functions are systematically calculated for various pseudopotentials in the…
Using parameter values relevant to polyacetylene and its finite polyene analogs, we determine, via exact finite size diagonalization of a 1D Peierls-Hubbard model, the relaxed geometry and optical absorption spectra of several states of…
Orbital-optimized density functional theory (DFT) has emerged as an alternative to time-dependent (TD) DFT capable of describing difficult excited states with significant electron density redistribution, such as charge-transfer, Rydberg,…
We present an approximate scheme for analytical gradients and nonadiabatic couplings for calculating state-average density matrix renormalization group self-consistent-field wavefunction. Our formalism follows closely the state-average…
We present a matrix-product state (MPS)-based quadratically convergent density-matrix renormalization group self-consistent-field (DMRG-SCF) approach. Following a proposal by Werner and Knowles (JCP 82, 5053, (1985)), our DMRG-SCF algorithm…
We introduce and benchmark a systematically improvable route for excited-state calculations, state-specific configuration interaction ($\Delta$CI), \alert{which is a particular realization of multiconfigurational self-consistent field and…
In this work, we present the first implementation of the transcorrelated electronic Hamiltonian in an optimization procedure for matrix product states by the density matrix renormalization group (DMRG) algorithm. In the transcorrelation…