Related papers: Projection-based Density Matrix Renormalization Gr…
In this work we explore the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory. Our analysis focuses on the…
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 discuss the development of an angular-momentum-conserving variant of the Density Matrix Renormalization Group (DMRG) method for use in large-scale shell-model calculations of atomic nuclei and report a first application of the method to…
In this paper recent substantial progress in applying the density-matrix renormalization-group (DMRG) to the simulation of the time-evolution of strongly correlated quantum systems in one dimension is reviewed. Various approaches to…
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…
Large-scale density functional theory (DFT) calculations provide a powerful tool to investigate the atomic and electronic structure of materials with complex structures. This article reviews a large-scale DFT calculation method, the…
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…
Efficiently recovering dynamic correlation in strongly correlated systems without incurring prohibitive computational costs remains a central challenge in quantum chemistry. In this Perspective, we review and benchmark methods capable of…
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 propose a new fast numerical renormalization group method,the corner transfer matrix renormalization group (CTMRG) method, which is based on a unified scheme of Baxter's corner transfer matrix method and White's density matrix…
During the past 15 years, the density matrix renormalization group (DMRG) has become increasingly important for ab initio quantum chemistry. The underlying matrix product state (MPS) ansatz is a low-rank decomposition of the full…
We propose a density matrix renormalization group (DMRG) technique at finite temperatures. As is the case of the ground state DMRG, we use a single-target state that is calculated by making use of a regulated polynomial expansion. Both…
The emerging field of polaritonic chemistry explores the behavior of molecules under strong coupling with cavity modes. Despite recent developments in ab initio polaritonic methods for simulating polaritonic chemistry under electronic…
Classical Density Functional Theory (DFT) is a statistical-mechanical framework to analyze fluids, which accounts for nanoscale fluid inhomogeneities and non-local intermolecular interactions. DFT can be applied to a wide range of…
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 $1/r$…
The density-matrix renormalization-group (DMRG) algorithm is extended to treat time-dependent problems. The method provides a systematic and robust tool to explore out-of-equilibrium phenomena in quantum many-body systems. We illustrate the…
We establish the theoretical foundations for embedding a correlated wave function in an environment formed by Kohn-Sham orbitals. We show that introducing an approximation which equates two, in principle distinct, kinetic-energy functionals…
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 density matrix renormalization group (DMRG) method allows an efficient computation of the properties of interacting 1D quantum systems. Two-dimensional (2D) systems, capable of displaying much richer quantum behavior, generally lie…
Large biomolecular systems, whose function may involve thousands of atoms, cannot easily be addressed with parameter-free density functional theory (DFT) calculations. Until recently a central problem was that such systems possess an…