Related papers: Second-Order Self-Consistent-Field Density-Matrix …
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…
The density matrix renormalization group (DMRG) algorithm is a cornerstone computational method for studying quantum many-body systems, renowned for its accuracy and adaptability. Despite DMRG's broad applicability across fields such as…
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…
An efficient density matrix renormalization group (DMRG) algorithm is presented and applied to Y-junctions, systems with three arms of $n$ sites that meet at a central site. The accuracy is comparable to DMRG of chains. As in chains, new…
In order to extend the density-matrix renormalization-group (DMRG) method to two-dimensional systems, we formulate two alternative methods to prepare the initial states. We find that the number of states that is needed for accurate energy…
We recently introduced [J. Chem. Phys. 152 2020, 204103] the nuclear-electronic all-particle density matrix renormalization group method (NEAP-DMRG) to solve the molecular Schr\"{o}dinger equation, based on a stochastically optimized…
In this paper, we propose a modified Density Matrix Renormalization Group (DMRG) algorithm to preferentially select minimum entropy states (minimally entangled states) in finite systems with asymptotic ground state degeneracy. The algorithm…
We develop a second order correction to commonly used density functional approximations (DFA) to eliminate the systematic delocalization error. The method, based on the previously developed global scaling correction (GSC), is an exact…
Understanding the intricate properties of one-dimensional quantum systems coupled to multiple reservoirs poses a challenge to both analytical approaches and simulation techniques. Fortunately, density matrix renormalization group-based…
We present a microscopic description of cluster emission processes within the Cluster--Hartree--Fock (CHF) self--consistent field (SCF) theory. The starting point is a Woods--Saxon (WS) mean field (MF) with spin--orbit and Coulomb terms.…
Configuration-interaction-type calculations on electronic and vibrational structure are often the method of choice for the reliable approximation of many-particle wave functions and energies. The exponential scaling, however, limits their…
An interaction-round-a-face density-matrix renormalization-group (IRF-DMRG) method is developed for higher integer spin chain models which are rotational invariant. The expressions of the IRF weights associated with the nearest-neighbor…
Accurate electronic structure calculations are essential in modern materials science, but strongly correlated systems pose a significant challenge due to their computational cost. Traditional methods, such as complete active space…
Nematic order is an exotic property observed in several strongly correlated systems, such as the iron-based superconductors. Using large-scale density matrix renormalization group (DMRG) techniques, we study at zero-temperature the nematic…
We present an approach for the calculation of spin density distributions for molecules that require very large active spaces for a qualitatively correct description of their electronic structure. Our approach is based on the density-matrix…
We present a modification of the $\Delta$SCF method of calculating energies of excited states, in order to make it applicable to resonance calculations of molecules adsorbed on metal surfaces, where the molecular orbitals are highly…
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…
This thesis gives an extension for the Density Matrix Renormalisation Group (DMRG) to two dimensions and described a newly developed combination of the DMRG and a Green Function Monte Carlo simulation (GFMC). The first two chapters focus on…
The dynamical mean field theory (DMFT) has become a standard technique for the study of strongly correlated models and materials overcoming some of the limitations of density functional approaches based on local approximations. An important…
We present a general approach to converge excited state solutions to any quantum chemistry orbital optimization process, without the risk of variational collapse. The resulting Square Gradient Minimization (SGM) approach only requires…