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 …
Reference energies for cyclobutadiene: Automerization and excited states
Cyclobutadiene is a well-known playground for theoretical chemists and is particularly
suitable to test ground-and excited-state methods. Indeed, due to its high spatial symmetry …
suitable to test ground-and excited-state methods. Indeed, due to its high spatial symmetry …
[HTML][HTML] Rank-reduced coupled-cluster. III. Tensor hypercontraction of the doubles amplitudes
We develop a quartic-scaling implementation of coupled-cluster singles and doubles
(CCSD) based on low-rank tensor hypercontraction (THC) factorizations of both the electron …
(CCSD) based on low-rank tensor hypercontraction (THC) factorizations of both the electron …
Is externally corrected coupled cluster always better than the underlying truncated configuration interaction?
The short answer to the question in the title is “no”. We identify classes of truncated
configuration interaction (CI) wave functions for which the externally corrected coupled …
configuration interaction (CI) wave functions for which the externally corrected coupled …
[HTML][HTML] High-level coupled-cluster energetics by merging moment expansions with selected configuration interaction
Inspired by our earlier semi-stochastic work aimed at converging high-level coupled-cluster
(CC) energetics [JE Deustua, J. Shen, and P. Piecuch, Phys. Rev. Lett. 119, 223003 (2017) …
(CC) energetics [JE Deustua, J. Shen, and P. Piecuch, Phys. Rev. Lett. 119, 223003 (2017) …
Hilbert space multireference coupled cluster tailored by matrix product states
In the past decade, the quantum chemical version of the density matrix renormalization
group method has established itself as the method of choice for strongly correlated …
group method has established itself as the method of choice for strongly correlated …
Potential energy curves for F2, Cl2, and Br2 with the i-DMFT method
D Liu, B Yan, M Irimia, J Wang - The Journal of Chemical Physics, 2024 - pubs.aip.org
The potential energy curves for dihalogens (F 2, Cl 2, and Br 2) are calculated with the i-
DMFT method proposed recently [Wang and Baerends, Phys. Rev. Lett. 128, 013001]. All …
DMFT method proposed recently [Wang and Baerends, Phys. Rev. Lett. 128, 013001]. All …
Converging high-level coupled-cluster energetics via adaptive selection of excitation manifolds driven by moment expansions
ABSTRACT A novel approach to rapidly converging high-level coupled-cluster (CC)
energetics in an automated fashion is proposed. The key idea is an adaptive selection of …
energetics in an automated fashion is proposed. The key idea is an adaptive selection of …
Benchmarking the semi-stochastic CC (P; Q) approach for singlet–triplet gaps in biradicals
We recently proposed a semi-stochastic approach to converging high-level coupled-cluster
(CC) energetics, such as those obtained in the CC calculations with singles, doubles, and …
(CC) energetics, such as those obtained in the CC calculations with singles, doubles, and …
[HTML][HTML] Finite-temperature many-body perturbation theory for electrons: Algebraic recursive definitions, second-quantized derivation, linked-diagram theorem, general …
S Hirata - The Journal of Chemical Physics, 2021 - pubs.aip.org
A comprehensive and detailed account is presented for the finite-temperature many-body
perturbation theory for electrons that expands in power series all thermodynamic functions …
perturbation theory for electrons that expands in power series all thermodynamic functions …