相关论文: Optimization of highly excited matrix product stat…

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…

The widely used density matrix renormalization group (DRMG) method often fails to converge in systems with multiple length scales, such as lattice discretizations of continuum models and dilute or weakly doped lattice models. The local…

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…

We combine explicit correlation via the canonical transcorrelation approach with the density matrix renormalization group and initiator full configuration interaction quantum Monte Carlo methods to compute a near-exact beryllium dimer…

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…

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…

A direct orbital optimization method is presented for density functional calculations of excited electronic states using either a real space grid or a plane wave basis set. The method is variational, provides atomic forces in the excited…

The density matrix renormalization group (DMRG) method allows for very precise calculations of ground state properties in low-dimensional strongly correlated systems. We investigate two methods to expand the DMRG to calculations of…

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…

In previous work we have shown that the Density Matrix Renormalization Group (DMRG) enables near-exact calculations in active spaces much larger than are possible with traditional Complete Active Space algorithms. Here, we implement orbital…

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…

We present a method for computing resonant inelastic x-ray scattering (RIXS) spectra in one-dimensional systems using the density matrix renormalization group (DMRG) method. By using DMRG to address the problem, we shift the computational…

We develop a density-matrix renormalization group (DMRG) algorithm for the simulation of quantum circuits. This algorithm can be seen as the extension of time-dependent DMRG from the usual situation of hermitian Hamiltonian matrices to…

The density matrix renormalization group (DMRG) method introduced by White for the study of strongly interacting electron systems is reviewed; the method is variational and considers a system of localized electrons as the union of two…

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 $1/r$…

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…

The low temperature thermodynamics of correlated 1D fermionic models with spin and charge degrees of freedom is obtained by exact diagonalization (ED) of small systems and followed by density matrix renormalization group (DMRG) calculations…

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 discuss a few simple modifications to time-dependent density matrix renormalization group (DMRG) algorithms which allow to access larger time scales. We specifically aim at beginners and present practical aspects of how to implement…

Theoretical understanding of strongly correlated systems in one spatial dimension (1D) has been greatly advanced by the density-matrix renormalization group (DMRG) algorithm, which is a variational approach using a class of…