Buchumschlag

"Best" iterative coupled-cluster triples model: More evidence for 3CC

Fuente: arXiv

Gespeichert in:

Bibliographische Detailangaben
Hauptverfasser:	Teke, Nakul, Melekamburath, Ajay, Gaudel, Bimal, Valeev, Edward F.
Format:	Preprint
Veröffentlicht:	2024
Schlagworte:	Chemical Physics
Online-Zugang:	Acceder al recurso
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!

Ähnliche Einträge

SeQuant Framework for Symbolic and Numerical Tensor Algebra. I. Core Capabilities
von: Gaudel, Bimal, et al.
Veröffentlicht: (2025)

Towards Balanced Description of Ground and Excited States with Transcorrelated F12 Methods
von: Masteran, Conner, et al.
Veröffentlicht: (2025)

Slimmer Geminals For Accurate F12 Electronic Structure Models
von: Powell, Samuel R., et al.
Veröffentlicht: (2025)

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

Explicitly correlated coupled cluster method for accurate treatment of open-shell molecules with hundreds of atoms
von: Kumar, Ashutosh, et al.
Veröffentlicht: (2020)

Comment on "A tight distance-dependent estimator for screening three-center Coulomb integrals over Gaussian basis functions" [J. Chem. Phys. 142, 154106 (2015)]
von: Valeev, Edward F., et al.
Veröffentlicht: (2020)

Memory-Efficient Recursive Evaluation of 3-Center Gaussian Integrals
von: Asadchev, Andrey, et al.
Veröffentlicht: (2022)

Orbital Anatomy of Self-Interaction in Kohn-Sham Density Functional Theory
von: Slattery, Samuel A., et al.
Veröffentlicht: (2024)

Physics-Driven Construction of Compact Primitive Gaussian Density Fitting Basis Sets
von: Surjuse, Kshitijkumar A., et al.
Veröffentlicht: (2025)

Why are diffuse atomic orbitals needed for accurate electronic wave functions of even neutral molecules?
von: Powell, Samuel R., et al.
Veröffentlicht: (2025)

SAP-X2C: Optimally-Simple Two-Component Relativistic Hamiltonian With Size-Intensive Picture Change
von: Surjuse, Kshitijkumar A., et al.
Veröffentlicht: (2026)

Efficient construction of canonical polyadic approximations of tensor networks
von: Pierce, Karl, et al.
Veröffentlicht: (2022)

Implementation of McMurchie-Davidson algorithm for Gaussian AO integrals suited for SIMD processors
von: Asadchev, Andrey, et al.
Veröffentlicht: (2025)

Robust approximation of tensor networks: application to grid-free tensor factorization of the Coulomb interaction
von: Pierce, Karl, et al.
Veröffentlicht: (2020)

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

3-center and 4-center 2-particle Gaussian AO integrals on modern accelerated processors
von: Asadchev, Andrey, et al.
Veröffentlicht: (2024)

Robust Pipek-Mezey Orbital Localization in Periodic Solids
von: Clement, Marjory C., et al.
Veröffentlicht: (2021)

Comment on "Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets"
von: Surjuse, Kshitijkumar A., et al.
Veröffentlicht: (2026)

Analytic gradients for equation-of-motion coupled cluster with single, double, and perturbative triple excitations
von: Zhao, Tingting, et al.
Veröffentlicht: (2024)

Analysis of fourth-, fifth-, and infinite-order triple excitations in unitary coupled cluster theory
von: Windom, Zachary W., et al.
Veröffentlicht: (2025)

Rank-reduced equation-of-motion coupled cluster formalism with full inclusion of triple excitations
von: Michalak, Piotr, et al.
Veröffentlicht: (2025)

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

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

Revisiting Artifacts of Kohn-Sham Density Functionals for Biosimulation
von: Slattery, Samuel A., et al.
Veröffentlicht: (2024)

A new "gold standard": perturbative triples corrections in unitary coupled cluster theory and prospects for quantum computing
von: Windom, Zachary W., et al.
Veröffentlicht: (2024)

Multistate iterative qubit coupled cluster (MS-iQCC): a quantum-inspired, state-averaged approach to ground- and excited-state energies
von: Lang, Robert A., et al.
Veröffentlicht: (2025)

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

Exploring the exact limits of the real-time equation-of-motion coupled cluster cumulant Green's functions
von: Peng, Bo, et al.
Veröffentlicht: (2024)

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

Stochastic resolution of identity to CC2 for large systems: Excited-state gradients and derivative couplings
von: Zhao, Chongxiao, et al.
Veröffentlicht: (2025)

Equation-of-motion coupled-cluster variants in combination with perturbative triples corrections in strong magnetic fields
von: Kitsaras, Marios-Petros, et al.
Veröffentlicht: (2025)

Pauli propagation enables fast classical simulation of strongly correlated quantum systems
von: Shrikhande, Chinmay, et al.
Veröffentlicht: (2025)

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

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

Frozen Natural Orbitals based Equation-of-motion coupled-cluster singles, doubles and triples for Ionized, Double-Ionized, Electron Attached and Two-Electron Attached states
von: Manisha, et al.
Veröffentlicht: (2025)

Similarity Constrained CC2 for Efficient Coupled Cluster Nonadiabatic Dynamics
von: Stoll, Leo, et al.
Veröffentlicht: (2025)

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

Relativistic Core-Valence-Separated Molecular Mean-Field Exact-Two-Component Equation-of-Motion Coupled Cluster Theory: Applications to L-edge X-ray Absorption Spectroscopy
von: Banerjee, Samragni, et al.
Veröffentlicht: (2025)

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

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