Cover Image

Toward an affordable density-based measure for the quality of a coupled cluster calculation

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Jones, Gregory H., Weflen, Kaila E., Martin, Jan M. L.
Format:	Preprint
Published:	2025
Subjects:	Chemical Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Coupling between thermochemical contributions of subvalence correlation and of higher-order post-CCSD(T) correlation effects -- a step toward `W5 theory'
by: Barman, Aditya, et al.
Published: (2026)

Exploiting a Shortcoming of Coupled-Cluster Theory: The Extent of non-Hermiticity as a Diagnostic Indicator of Computational Accuracy
by: Weflen, Kaila E., et al.
Published: (2025)

FNO-CCSDTQ(5)$_Λ$ as an economical alternative for connected quintuple excitations contributions in coupled cluster thermochemistry
by: Jones, Gregory H., et al.
Published: (2026)

Rank-reduced equation-of-motion coupled cluster triples: an accurate and affordable way of calculating electronic excitation energies
by: Michalak, Piotr, et al.
Published: (2024)

W4$Λ$: leveraging $Λ$ coupled cluster for accurate computational thermochemistry approaches
by: Semidalas, Emmanouil, et al.
Published: (2023)

Stochastically accelerated perturbative triples correction in coupled cluster calculations
by: Damour, Yann, et al.
Published: (2024)

A new open-shell CCSDTQ implementation and its application to the basis set convergence of post-CCSDT(Q) corrections in computational thermochemistry
by: Barman, Aditya, et al.
Published: (2026)

Cholesky decomposition in spin-free Dirac-Coulomb coupled-cluster calculations
by: Uhlířová, Tereza, et al.
Published: (2024)

Finite-order method to calculate approximate density matrices in the Fock-space multireference coupled cluster theory
by: Oleynichenko, Alexander V., et al.
Published: (2024)

A static quantum embedding scheme based on coupled cluster theory
by: Shee, Avijit, et al.
Published: (2024)

Kohn-Sham density encoding rescues coupled cluster theory for strongly correlated molecules
by: Zamani, Abdulrahman Y., et al.
Published: (2026)

Unitary coupled-cluster based self-consistent polarization propagator theory: a quadratic unitary coupled-cluster singles and doubles scheme
by: Liu, Junzi, et al.
Published: (2021)

An "ultimate" coupled cluster method based entirely on $T_2$
by: Windom, Zachary W., et al.
Published: (2024)

Generating coupled cluster code for modern distributed memory tensor software
by: Brandejs, Jan, et al.
Published: (2024)

Consistent inclusion of triple substitutions within a coupled cluster based static quantum embedding theory
by: Shee, Avijit, et al.
Published: (2026)

Accelerated basis-set convergence of coupled-cluster excitation energies using the density-based basis-set correction method
by: Traore, Diata, et al.
Published: (2024)

Hilbert space multireference coupled clusters tailored by matrix product states
by: Demel, Ondrej, et al.
Published: (2023)

Configuration weights in coupled-cluster theory
by: Kristiansen, Håkon Emil, et al.
Published: (2024)

Coupled cluster theory for nonadiabatic dynamics: nuclear gradients and nonadiabatic couplings in similarity constrained coupled cluster theory
by: Kjønstad, Eirik F., et al.
Published: (2024)

Nuclear-electronic orbital second-order coupled cluster for excited states
by: Fetherolf, Jonathan H., et al.
Published: (2025)

Trapped ion quantum hardware demonstration of energy calculations using a multireference unitary coupled cluster ansatz: application to the BeH2 insertion problem
by: Chawla, Palak, et al.
Published: (2025)

A CPD-enabled low-scaling environment solver in a coupled cluster based static quantum embedding theory
by: Pierce, Karl, et al.
Published: (2026)

A new family of seniority-restricted coupled cluster methods
by: Miranda-Quintana, Ramón Alain, et al.
Published: (2025)

Relativistic coupled cluster with completely renormalized and perturbative triples corrections
by: Yuwono, Stephen H., et al.
Published: (2024)

Diagrams and symmetry in polaritonic coupled cluster theory
by: Monzel, Laurenz, et al.
Published: (2024)

Two-component relativistic equation-of-motion coupled cluster for electron ionization
by: Yuwono, Stephen H., et al.
Published: (2024)

Many-body $GW$ calculations with very large scale polarizable environments made affordable: a fully ab initio QM/QM approach
by: Amblard, David, et al.
Published: (2023)

Accurate molecular polarizabilities with coupled-cluster theory and machine learning
by: Wilkins, David M., et al.
Published: (2018)

Frozen natural spinors for Cholesky decomposition based two-component relativistic coupled cluster method
by: Chamoli, Somesh, et al.
Published: (2024)

Rank-reduced coupled-cluster III. Tensor hypercontraction of the doubles amplitudes
by: Hohenstein, Edward G., et al.
Published: (2021)

Accelerating inverse Kohn-Sham calculations using reduced density matrices
by: Kanungo, Bikash, et al.
Published: (2024)

Aufbau suppressed coupled cluster as a post-linear-response method
by: Quady, Trine Kay, et al.
Published: (2025)

A Lanczos-based algorithm for sum-over-states calculations of NMR spin--spin coupling constants at the RPA level of theory: The Fermi-contact term
by: Zahn, Sarah L. V., et al.
Published: (2026)

Ab initio treatment of molecular Coster-Kronig decay using complex-scaled equation-of-motion coupled-cluster theory
by: Drennhaus, Jan Philipp, et al.
Published: (2024)

Toward the "platinum standard" of quantum chemistry on quantum computers: perturbative quadruple corrections in unitary coupled cluster theory
by: Windom, Zachary W., et al.
Published: (2025)

The $S$-diagnostic -- an a posteriori error assessment for single-reference coupled-cluster methods
by: Faulstich, Fabian M., et al.
Published: (2023)

Baker-Campbell-Hausdorff expansion in creation-only coupled cluster
by: Miranda-Quintana, Ramón Alain
Published: (2025)

Generalized coupled cluster theory for ground and excited state intersections
by: Rossi, Federico, et al.
Published: (2024)

The coherent-state transformation in quantum electrodynamics coupled cluster theory
by: Fischer, Eric W.
Published: (2026)

Beyond real: Alternative unitary cluster Jastrow models for molecular electronic structure calculations on near-term quantum computers
by: Tkachenko, Nikolay V., et al.
Published: (2025)