Related papers: Quantum information analysis of electronic states …
In the context of tensor network states, we for the first time reformulate the corner transfer matrix renormalization group (CTMRG) method into a variational bilevel optimization algorithm. The solution of the optimization problem…
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…
In this chapter we focus first on the theoretical methods and relevant computational approaches to calculate the electronic structure of atoms, molecules, and clusters containing heavy elements for which relativistic effects become…
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…
We propose a new method for the calculation of thermodynamic properties of one-dimensional quantum systems by combining the TMRG approach with the corner transfer-matrix method. The corner transfer-matrix DMRG method brings reasonable…
In this paper, we have studied the one-dimensional commensurate quantum Frenkel-Kontorova model by a density-matrix renormalization group (DMRG) algorithm. The focus has been on its properties of the entanglement, the coordinate…
Quantum phase transitions occur at zero temperature and involve the appearance of long-range correlations. These correlations are not due to thermal fluctuations but to the intricate structure of a strongly entangled ground state of the…
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…
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…
The numerical analysis of strongly interacting nanostructures requires powerful techniques. Recently developed methods, such as the time-dependent density matrix renormalization group (tDMRG) approach or the embedded-cluster approximation…
The effective deployment and application of advanced methodologies for quantum chemistry is inherently linked to the optimal usage of emerging and highly diversified computational resources. This paper examines the synergistic utilization…
Using the density matrix renormalization group (DMRG) method, we study the quantum coherence in one-dimensional disordered Fermi systems. We consider in detail spinless fermions on a ring, and compare the influence of several kinds of…
The ground-state and low-energy excitations of quantum Hall systems are studied by the density matrix renormalization group (DMRG) method. From the ground-state pair correlation functions and low-energy excitions, the ground-state phase…
A brief pedagogical overview of recent advances in tensor network state methods are presented that have the potential to broaden their scope of application radically for strongly correlated molecular systems. These include global fermionic…
The recent development of the density matrix renormalization group (DMRG) method in multireference quantum chemistry makes it practical to evaluate static correlation in a large active space, while dynamic correlation provides a critical…
Entanglement underpins quantum information processing and computing, yet its experimental quantification in complex, many-body condensed matter systems remains a considerable challenge. Here, we reveal a highly entangled electronic phase…
Exact many-body quantum problems are known to be computationally hard due to the exponential scaling of the numerical resources required. Since the advent of the Density Matrix Renormalization Group, it became clear that a successful…
Understanding electron correlation is crucial for developing new concepts in electronic structure theory, especially for strongly correlated electrons. We compare and apply two different approaches to quantify correlation contributions of…
The accurate treatment of electron correlation in extended molecular systems remains computationally challenging using classical electronic structure methods. Hybrid quantum-classical algorithms offer a potential route to overcome these…
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…