General-order open-shell coupled-cluster method with partial-spin adaptation II: further formulations, simplifications, implementations, and numerical results
Fuente:
arXiv
Guardado en:
| Autor principal: | Wang, Cong |
|---|---|
| Formato: | Preprint |
| Publicado: |
2024
|
| Materias: | |
| Acceso en línea: | |
| Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|
Ejemplares similares
General-order open-shell coupled-cluster method with partial spin adaptation I: formulations
por: Wang, Cong
Publicado: (2024)
por: Wang, Cong
Publicado: (2024)
Explicitly correlated coupled cluster method for accurate treatment of open-shell molecules with hundreds of atoms
por: Kumar, Ashutosh, et al.
Publicado: (2020)
por: Kumar, Ashutosh, et al.
Publicado: (2020)
Spin-adapted open-shell time-dependent density functional theory: towards a simple and accurate method for spin-flip-down excitations
por: Zhao, Hewang, et al.
Publicado: (2025)
por: Zhao, Hewang, et al.
Publicado: (2025)
DMRG-tailored coupled cluster method in the 4c-relativistic domain: General implementation and application to the NUHFI and NUF$_3$ molecules
por: Višňák, Jakub, et al.
Publicado: (2024)
por: Višňák, Jakub, et al.
Publicado: (2024)
Geometric direct minimization for low-spin restricted open-shell Hartree-Fock
por: Burton, Hugh G. A.
Publicado: (2025)
por: Burton, Hugh G. A.
Publicado: (2025)
An "ultimate" coupled cluster method based entirely on $T_2$
por: Windom, Zachary W., et al.
Publicado: (2024)
por: Windom, Zachary W., et al.
Publicado: (2024)
Cholesky decomposition in spin-free Dirac-Coulomb coupled-cluster calculations
por: Uhlířová, Tereza, et al.
Publicado: (2024)
por: Uhlířová, Tereza, et al.
Publicado: (2024)
Nuclear-electronic orbital second-order coupled cluster for excited states
por: Fetherolf, Jonathan H., et al.
Publicado: (2025)
por: Fetherolf, Jonathan H., et al.
Publicado: (2025)
A new family of seniority-restricted coupled cluster methods
por: Miranda-Quintana, Ramón Alain, et al.
Publicado: (2025)
por: Miranda-Quintana, Ramón Alain, et al.
Publicado: (2025)
A new open-shell CCSDTQ implementation and its application to the basis set convergence of post-CCSDT(Q) corrections in computational thermochemistry
por: Barman, Aditya, et al.
Publicado: (2026)
por: Barman, Aditya, et al.
Publicado: (2026)
Finite-order method to calculate approximate density matrices in the Fock-space multireference coupled cluster theory
por: Oleynichenko, Alexander V., et al.
Publicado: (2024)
por: Oleynichenko, Alexander V., et al.
Publicado: (2024)
Multi-reference coupled cluster theory using the normal ordered exponential ansatz
por: Gunasekera, Alexander, et al.
Publicado: (2024)
por: Gunasekera, Alexander, et al.
Publicado: (2024)
Relativistic unitary coupled cluster method for ground-state molecular properties
por: Majee, Kamal, et al.
Publicado: (2025)
por: Majee, Kamal, et al.
Publicado: (2025)
Aufbau suppressed coupled cluster as a post-linear-response method
por: Quady, Trine Kay, et al.
Publicado: (2025)
por: Quady, Trine Kay, et al.
Publicado: (2025)
A bivariational, stable and convergent hierarchy for time-dependent coupled cluster with adaptive basis sets
por: Højlund, Mads Greisen, et al.
Publicado: (2024)
por: Højlund, Mads Greisen, et al.
Publicado: (2024)
Constraints on exotic interactions from scalar spin-spin coupling in tritium deuteride (DT)
por: Cong, Lei, et al.
Publicado: (2024)
por: Cong, Lei, et al.
Publicado: (2024)
Analysis of fourth-, fifth-, and infinite-order triple excitations in unitary coupled cluster theory
por: Windom, Zachary W., et al.
Publicado: (2025)
por: Windom, Zachary W., et al.
Publicado: (2025)
Frozen natural spinors for Cholesky decomposition based two-component relativistic coupled cluster method
por: Chamoli, Somesh, et al.
Publicado: (2024)
por: Chamoli, Somesh, et al.
Publicado: (2024)
Generalized coupled cluster theory for ground and excited state intersections
por: Rossi, Federico, et al.
Publicado: (2024)
por: Rossi, Federico, et al.
Publicado: (2024)
Variational free complement method with Gaussian complements
por: Wang, Cong
Publicado: (2025)
por: Wang, Cong
Publicado: (2025)
On the rank-reduced relativistic coupled cluster method
por: Oleynichenko, Alexander V., et al.
Publicado: (2025)
por: Oleynichenko, Alexander V., et al.
Publicado: (2025)
Generating coupled cluster code for modern distributed memory tensor software
por: Brandejs, Jan, et al.
Publicado: (2024)
por: Brandejs, Jan, et al.
Publicado: (2024)
Homotopy continuation methods for coupled-cluster theory in quantum chemistry
por: Faulstich, Fabian M., et al.
Publicado: (2023)
por: Faulstich, Fabian M., et al.
Publicado: (2023)
Configuration weights in coupled-cluster theory
por: Kristiansen, Håkon Emil, et al.
Publicado: (2024)
por: Kristiansen, Håkon Emil, et al.
Publicado: (2024)
Coupled cluster theory for nonadiabatic dynamics: nuclear gradients and nonadiabatic couplings in similarity constrained coupled cluster theory
por: Kjønstad, Eirik F., et al.
Publicado: (2024)
por: Kjønstad, Eirik F., et al.
Publicado: (2024)
Variational free complement method with Gaussian-expanded complement functions: convergence with fixed Gaussian expansion length
por: Wang, Cong
Publicado: (2026)
por: Wang, Cong
Publicado: (2026)
The $S$-diagnostic -- an a posteriori error assessment for single-reference coupled-cluster methods
por: Faulstich, Fabian M., et al.
Publicado: (2023)
por: Faulstich, Fabian M., et al.
Publicado: (2023)
Restricted Open-shell cluster Mean-Field theory for Strongly Correlated Systems
por: Bachhar, Arnab, et al.
Publicado: (2024)
por: Bachhar, Arnab, et al.
Publicado: (2024)
Diagrams and symmetry in polaritonic coupled cluster theory
por: Monzel, Laurenz, et al.
Publicado: (2024)
por: Monzel, Laurenz, et al.
Publicado: (2024)
Prediction of the inner-shell contribution to the correlation energy through DLPNO-CEPA/1 and Scaled same-spin second order Møller-Plesset perturbation theory
por: Sánchez, Hernán R.
Publicado: (2019)
por: Sánchez, Hernán R.
Publicado: (2019)
Spin-free exact two-component linear response coupled cluster theory for estimation of frequency-dependent second-order property
por: Chakraborty, Sudipta, et al.
Publicado: (2024)
por: Chakraborty, Sudipta, et al.
Publicado: (2024)
A reduced-cost two-component relativistic equation-of-motion coupled cluster method for the double electron attachment problem
por: Mandal, Sujan, et al.
Publicado: (2026)
por: Mandal, Sujan, et al.
Publicado: (2026)
Unitary coupled-cluster based self-consistent polarization propagator theory: a quadratic unitary coupled-cluster singles and doubles scheme
por: Liu, Junzi, et al.
Publicado: (2021)
por: Liu, Junzi, et al.
Publicado: (2021)
Time-dependent orbital-optimized coupled-cluster methods families for fermion-mixtures dynamics
por: Lang, Haifeng, et al.
Publicado: (2024)
por: Lang, Haifeng, et al.
Publicado: (2024)
General framework for quantifying dissipation pathways in open quantum systems. III. Off-diagonal system-bath couplings
por: Gustin, Ignacio, et al.
Publicado: (2025)
por: Gustin, Ignacio, et al.
Publicado: (2025)
Calculation and analysis of exciton couplings via a subsystem formulation of the $GW$-Bethe-Salpeter Equation
por: Khandavilli, Sarathchandra, et al.
Publicado: (2025)
por: Khandavilli, Sarathchandra, et al.
Publicado: (2025)
Exact and model exchange-correlation potentials for open-shell systems
por: Kanungo, Bikash, et al.
Publicado: (2023)
por: Kanungo, Bikash, et al.
Publicado: (2023)
Stochastically accelerated perturbative triples correction in coupled cluster calculations
por: Damour, Yann, et al.
Publicado: (2024)
por: Damour, Yann, et al.
Publicado: (2024)
Relativistic coupled cluster with completely renormalized and perturbative triples corrections
por: Yuwono, Stephen H., et al.
Publicado: (2024)
por: Yuwono, Stephen H., et al.
Publicado: (2024)
Baker-Campbell-Hausdorff expansion in creation-only coupled cluster
por: Miranda-Quintana, Ramón Alain
Publicado: (2025)
por: Miranda-Quintana, Ramón Alain
Publicado: (2025)
Ejemplares similares
-
General-order open-shell coupled-cluster method with partial spin adaptation I: formulations
por: Wang, Cong
Publicado: (2024) -
Explicitly correlated coupled cluster method for accurate treatment of open-shell molecules with hundreds of atoms
por: Kumar, Ashutosh, et al.
Publicado: (2020) -
Spin-adapted open-shell time-dependent density functional theory: towards a simple and accurate method for spin-flip-down excitations
por: Zhao, Hewang, et al.
Publicado: (2025) -
DMRG-tailored coupled cluster method in the 4c-relativistic domain: General implementation and application to the NUHFI and NUF$_3$ molecules
por: Višňák, Jakub, et al.
Publicado: (2024) -
Geometric direct minimization for low-spin restricted open-shell Hartree-Fock
por: Burton, Hugh G. A.
Publicado: (2025)