[HTML][HTML] The density matrix renormalization group in chemistry and molecular physics: Recent developments and new challenges

A Baiardi, M Reiher - The Journal of Chemical Physics, 2020 - pubs.aip.org
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 …

New density matrix renormalization group approaches for strongly correlated systems coupled with large environments

Y Xu, Y Cheng, Y Song, H Ma - Journal of Chemical Theory and …, 2023 - ACS Publications
Thanks to the high compression of the matrix product state (MPS) form of the wave function
and the efficient site-by-site iterative swee** optimization algorithm, the density matrix …

Renormalized-Residue-Based Multireference Configuration Interaction Method for Strongly Correlated Systems

Y Cheng, H Ma - Journal of Chemical Theory and Computation, 2024 - ACS Publications
The implementation of multireference configuration interaction (MRCI) methods in quantum
systems with large active spaces is hindered by the expansion of configuration bases or the …

Density matrix renormalization group with dynamical correlation via adiabatic connection

P Beran, M Matoušek, M Hapka… - Journal of Chemical …, 2021 - ACS Publications
The quantum chemical version of the density matrix renormalization group (DMRG) method
has established itself as one of the methods of choice for calculations of strongly correlated …

Quantum Computing Approach to Fixed-Node Monte Carlo Using Classical Shadows

NS Blunt, L Caune… - Journal of Chemical …, 2024 - ACS Publications
Quantum Monte Carlo (QMC) methods are powerful approaches for solving electronic
structure problems. Although they often provide high-accuracy solutions, the precision of …

[HTML][HTML] Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). I. Revisiting the NEVPT2 construction

Y Guo, K Sivalingam, F Neese - The Journal of Chemical Physics, 2021 - pubs.aip.org
Over the last decade, the second-order N-electron valence state perturbation theory
(NEVPT2) has developed into a widely used multireference perturbation method. To apply …

Efficient adiabatic connection approach for strongly correlated systems: Application to singlet–triplet gaps of biradicals

D Drwal, P Beran, M Hapka… - The Journal of …, 2022 - ACS Publications
Strong electron correlation can be captured with multireference wave function methods, but
an accurate description of the electronic structure requires accounting for the dynamic …

Extended Second-Order Multireference Algebraic Diagrammatic Construction Theory for Charged Excitations

K Chatterjee, AY Sokolov - Journal of Chemical Theory and …, 2020 - ACS Publications
We report a new implementation of multireference algebraic diagrammatic construction
theory (MR-ADC) for simulations of electron attachment and ionization in strongly correlated …

Transcorrelated density matrix renormalization group

A Baiardi, M Reiher - The Journal of chemical physics, 2020 - pubs.aip.org
We introduce the transcorrelated Density Matrix Renormalization Group (tcDMRG) theory for
the efficient approximation of the energy for strongly correlated systems. tcDMRG encodes …

Efficient multireference perturbation theory without high-order reduced density matrices

NS Blunt, A Mahajan, S Sharma - The Journal of Chemical Physics, 2020 - pubs.aip.org
We present a stochastic approach to perform strongly contracted n-electron valence state
perturbation theory (SC-NEVPT), which only requires one-and two-body reduced density …