Multiconfiguration self-consistent field and multireference configuration interaction methods and applications
The configuration interaction (CI) method is a general procedure to compute approximate
solutions to the electronic Schrödinger equation. The wave function is written as a linear …
solutions to the electronic Schrödinger equation. The wave function is written as a linear …
The density matrix renormalization group in quantum chemistry
The density matrix renormalization group is a method that is useful for describing molecules
that have strongly correlated electrons. Here we provide a pedagogical overview of the …
that have strongly correlated electrons. Here we provide a pedagogical overview of the …
Block2: A comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond
block2 is an open source framework to implement and perform density matrix
renormalization group and matrix product state algorithms. Out-of-the-box it supports the …
renormalization group and matrix product state algorithms. Out-of-the-box it supports the …
[HTML][HTML] The ab-initio density matrix renormalization group in practice
The ab-initio density matrix renormalization group (DMRG) is a tool that can be applied to a
wide variety of interesting problems in quantum chemistry. Here, we examine the density …
wide variety of interesting problems in quantum chemistry. Here, we examine the density …
Tensor product methods and entanglement optimization for ab initio quantum chemistry
The treatment of high‐dimensional problems such as the Schrödinger equation can be
approached by concepts of tensor product approximation. We present general techniques …
approached by concepts of tensor product approximation. We present general techniques …
The density matrix renormalization group for ab initio quantum chemistry
S Wouters, D Van Neck - The European Physical Journal D, 2014 - Springer
During the past 15 years, the density matrix renormalization group (DMRG) has become
increasingly important for ab initio quantum chemistry. Its underlying wavefunction ansatz …
increasingly important for ab initio quantum chemistry. Its underlying wavefunction ansatz …
[HTML][HTML] Matrix product operators, matrix product states, and ab initio density matrix renormalization group algorithms
Current descriptions of the ab initio density matrix renormalization group (DMRG) algorithm
use two superficially different languages: an older language of the renormalization group …
use two superficially different languages: an older language of the renormalization group …
Second-order perturbation theory with a density matrix renormalization group self-consistent field reference function: Theory and application to the study of chromium …
Y Kurashige, T Yanai - The Journal of chemical physics, 2011 - pubs.aip.org
We present a second-order perturbation theory based on a density matrix renormalization
group self-consistent field (DMRG-SCF) reference function. The method reproduces the …
group self-consistent field (DMRG-SCF) reference function. The method reproduces the …
Spin-adapted density matrix renormalization group algorithms for quantum chemistry
to quantum chemical Hamiltonians. This involves using a quasi-density matrix, to ensure that
the renormalized DMRG states are eigenfunctions of| $\hat {S}^ 2$| S ̂ 2, and the Wigner …
the renormalized DMRG states are eigenfunctions of| $\hat {S}^ 2$| S ̂ 2, and the Wigner …
Orbital optimization in the density matrix renormalization group, with applications to polyenes and β-carotene
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 …
enables near-exact calculations in active spaces much larger than are possible with …