Related papers: An Improved Initialization Procedure for the Densi…
We present an implementation of the relativistic quantum-chemical density matrix renormalization group (DMRG) approach based on a matrix-product formalism. Our approach allows us to optimize matrix product state (MPS) wave functions…
The presence of many degenerate $d/f$ orbitals makes polynuclear transition metal compounds such as iron-sulfur clusters in nitrogenase challenging for state-of-the-art quantum chemistry methods. To address this challenge, we present the…
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 have developed an efficient method for performing density matrix renormalization group (DMRG) simulations of the SU(N) Fermi-Hubbard chain with open boundary conditions, fully leveraging the SU(N) symmetry of the problem. This method…
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…
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 Density Matrix Renormalization Group (DMRG) method has become a prominent tool for simulating strongly correlated electronic systems characterized by dominant static correlation effects. However, capturing the full scope of electronic…
We introduce the Nuclear Electronic All-Particle Density Matrix Renormalization Group (NEAP-DMRG) method for solving the time-independent Schr\"odinger equation simultaneously for electrons and other quantum species. In contrast to already…
We report a way of wave function estimation for the density matrix renormalization group (DMRG) method applied to quantum systems, which has 2-site modulation, when the system size extension is necessary in both the finite and the infinite…
During the past 15 years, the density matrix renormalization group (DMRG) has become increasingly important for ab initio quantum chemistry. Its underlying wavefunction ansatz, the matrix product state (MPS), is a low-rank decomposition of…
We present a detailed analysis of a new, iterative density reconstruction algorithm. This algorithm uses a decreasing smoothing scale to better reconstruct the density field in Lagrangian space. We implement this algorithm to run on the…
A new approach to large-scale nuclear structure calculations, based on the Density Matrix Renormalization Group (DMRG), is described. The method is tested in the context of a problem involving many identical nucleons constrained to move in…
We use the adaptive time-dependent density matrix renormalization group method (t-DMRG) to study the nonequilibrium dynamics of a benchmark quantum impurity system which has a time-dependent Hamiltonian. This model is a resonant-level…
Density Matrix Renormalization Group (DMRG) and its extensions in the form of Matrix Product States (MPS) are arguably the choice for the study of one dimensional quantum systems in the last three decades. However, due to the limited…
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…
There has been recent interest in the deployment of ab initio density matrix renormalization group computations on high performance computing platforms. Here, we introduce a reformulation of the conventional distributed memory ab initio…
The density matrix renormalization group (DMRG) approach is extended to complex-symmetric density matrices characteristic of many-body open quantum systems. Within the continuum shell model, we investigate the interplay between many-body…
The infinite Density Matrix Renormalisation Group (iDMRG) algorithm is a highly successful numerical algorithm for the study of low-dimensional quantum systems, and is also frequently used to initialise the more popular finite DMRG…
We present a generalized framework, renormalized density matrix downfolding (RDMD), to derive systematically improvable, highly accurate, and nonperturbative effective models from ab initio calculations. This framework moves beyond the…
We reformulate the density matrix renormalization group method (DMRG) in terms of a single block, instead of the standard left and right blocks used in the construction of the superblock. This version of the DMRG, which we call the puncture…