Related papers: Four-Component Density Matrix Renormalization Grou…
In this paper we describe how the density matrix renormalization group (DMRG) can be used for quantum chemical calculations for molecules, as an alternative to traditional methods, such as configuration interaction or coupled cluster…
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…
We discuss techniques of the density matrix renormalization group and their application to interacting fermion systems in more than one dimension. We show numerical results for equal--time spin--spin and singlet pair field correlation…
There are three essential problems in computational relativistic chemistry: electrons moving at relativistic speeds, close lying states and dynamical correlation. Currently available quantum-chemical methods are capable of solving systems…
An adaptation of the full configuration interaction quantum Monte Carlo (FCIQMC) method is presented, for correlated electron problems containing heavy elements and the presence of significant relativistic effects. The modified algorithm…
Reliable quantum chemical methods for the description of molecules with dense-lying frontier orbitals are needed in the context of many chemical compounds and reactions. Here, we review developments that led to our newcomputational toolbo x…
This article is a pedagogical introduction to the density matrix renormalization group method and its application in quantum chemistry. It presents the easy-to-understand modern formulation based on matrix product states. It is written in…
We present an efficient algorithm for one- and two-component relativistic exact-decoupling calculations. Spin-orbit coupling is thus taken into account for the evaluation of relativistically transformed (one-electron) Hamiltonian. As the…
We review White's density matrix renormalisation group method, an increasingly popular method for the solution of low dimensional quantum Hamiltonians. We describe some applications to frustrated spin systems, quantum critical phenomena,…
The density matrix renormalization group is applied to a relativistic complex scalar field at finite chemical potential. The two-point function and various bulk quantities are studied. It is seen that bulk quantities do not change with the…
The similarity renormalization group is used to transform Dirac Hamiltonian into a diagonal form, which the upper (lower) diagonal element becomes an operator describing Dirac (anti-)particle. The eigenvalues of the operator are verfied to…
We present a real-space renormalization group approach for the corner Hamiltonian, which is relevant to the reduced density matrix in the density matrix renormalization group. A set of self-consistent equations that the renormalized…
The purpose of this paper is (i) to present a generic and fully functional implementation of the density-matrix renormalization group (DMRG) algorithm, and (ii) to describe how to write additional strongly-correlated electron models and…
We present a systematic hierarchy of approximations for {\it local} exact-decoupling of four-component quantum chemical Hamiltonians based on the Dirac equation. Our ansatz reaches beyond the trivial local approximation that is based on a…
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…
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…
It is shown that four-component (4C), quasi-four-component (Q4C), and exact two-component (X2C) relativistic Hartree-Fock (HF) equations can be implemented in an unified manner, by making use of the atomic nature of the small components of…
We introduce a hybrid approach to applying the density matrix renormalization group (DMRG) to continuous systems, combining a grid approximation along one direction with a finite Gaussian basis set along the remaining two directions. This…
The density matrix renormalization group method is generalized to one dimensional random systems. Using this method, the energy gap distribution of the spin-1/2 random antiferromagnetic Heisenberg chain is calculated. The results are…
We describe how density-matrix renormalization group (DMRG) can be used to solve the full-CI problem in quantum chemistry. As an illustration of the potential of this method, we apply it to a paramagnetic molecule. In particular, we show…