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] 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 …
Actinide inverse trans influence versus cooperative pushing from below and multi-center bonding
Actinide-ligand bonds with high multiplicities remain poorly understood. Decades ago, an
effect known as 6p pushing from below (PFB) was proposed to enhance actinide covalency …
effect known as 6p pushing from below (PFB) was proposed to enhance actinide covalency …
Geminal-based strategies for modeling large building blocks of organic electronic materials
We elaborate on unconventional electronic structure methods based on geminals and their
potential to advance the rapidly develo** field of organic photovoltaics (OPVs) …
potential to advance the rapidly develo** field of organic photovoltaics (OPVs) …
CheMPS2: A free open-source spin-adapted implementation of the density matrix renormalization group for ab initio quantum chemistry
The density matrix renormalization group (DMRG) has become an indispensable numerical
tool to find exact eigenstates of finite-size quantum systems with strong correlation. In the …
tool to find exact eigenstates of finite-size quantum systems with strong correlation. In the …
Complete active space second-order perturbation theory with cumulant approximation for extended active-space wavefunction from density matrix renormalization …
We report an extension of our previous development that incorporated quantum-chemical
density matrix renormalization group (DMRG) into the complete active space second-order …
density matrix renormalization group (DMRG) into the complete active space second-order …
Assessing the accuracy of tailored coupled cluster methods corrected by electronic wave functions of polynomial cost
Tailored coupled cluster theory represents a computationally inexpensive way to describe
static and dynamical electron correlation effects. In this work, we scrutinize the performance …
static and dynamical electron correlation effects. In this work, we scrutinize the performance …
Tree tensor network state with variable tensor order: An efficient multireference method for strongly correlated systems
We study the tree-tensor-network-state (TTNS) method with variable tensor orders for
quantum chemistry. TTNS is a variational method to efficiently approximate complete active …
quantum chemistry. TTNS is a variational method to efficiently approximate complete active …
Orbital entanglement in quantum chemistry
The basic concepts of orbital entanglement and its application to chemistry are briefly
reviewed. The calculation of orbital entanglement measures from correlated wavefunctions …
reviewed. The calculation of orbital entanglement measures from correlated wavefunctions …