Copertina

Error Control and Automatic Detection of Reference Active Spaces in Many-Body Expanded Full Configuration Interaction

Fuente: arXiv

Salvato in:

Dettagli Bibliografici
Autori principali:	Greiner, Jonas, Gauss, Jürgen, Eriksen, Janus J.
Natura:	Preprint
Pubblicazione:	2024
Soggetti:	Chemical Physics
Accesso online:	Acceder al recurso
Tags:	Aggiungi Tag Nessun Tag, puoi essere il primo ad aggiungerne!!

Documenti analoghi

Exploiting Non-Abelian Point-Group Symmetry to Estimate the Exact Ground-State Correlation Energy of Benzene in a Polarized Split-Valence Triple-Zeta Basis Set
di: Greiner, Jonas, et al.
Pubblicazione: (2024)

MBE-CASSCF Approach for the Accurate Treatment of Large Active Spaces
di: Greiner, Jonas, et al.
Pubblicazione: (2024)

Solvation Lies Within: Simulating Condensed-Phase Properties from Local Electronic Structures
di: Schaltz, Kasper F., et al.
Pubblicazione: (2026)

A Reusable Library for Second-Order Orbital Optimization Using the Trust Region Method
di: Greiner, Jonas, et al.
Pubblicazione: (2025)

The Direct-Product Decomposition Approach for Symmetry Exploitation in Many-Body Methods in Case of Non-Abelian Point Groups
di: Hellmann, Malte, et al.
Pubblicazione: (2026)

Many-Body Basis Set Amelioration Method for Incremental Full Configuration Interaction
di: Hatch, Jeffrey P, et al.
Pubblicazione: (2024)

Transferability of Atom-Based Neural Networks
di: Kjeldal, Frederik Ø., et al.
Pubblicazione: (2024)

Atomic Decompositions of Periodic Electronic-Structure Simulations
di: Zamok, Luna, et al.
Pubblicazione: (2024)

Taming the Virtual Space for Incremental Full Configuration Interaction
di: Hatch, Jeffrey, et al.
Pubblicazione: (2025)

Sparse Full Configuration Interaction
di: Wang, Lijun
Pubblicazione: (2023)

Cholesky Decomposition and the Second-Derivative Two-Electron Integrals Required for the Computation of Magnetizabilities using Gauge-Including Atomic Orbitals
di: Burger, Sophia, et al.
Pubblicazione: (2024)

Functionality Optimization for Singlet Fission Rate Screening in the Full-Dimensional Molecular and Intermolecular Coordinate Space
di: Greiner, Johannes, et al.
Pubblicazione: (2024)

Completely Multipolar Model for Many-Body Water-Ion and Ion-Ion Interactions
di: Heindel, J. P., et al.
Pubblicazione: (2024)

Parallel Multi-Coordinate Descent Methods for Full Configuration Interaction
di: Zhang, Yuejia, et al.
Pubblicazione: (2024)

NMR Chemical Shift Computations at Second-Order Møller-Plesset Perturbation Theory Using Gauge-Including Atomic Orbitals and Cholesky-Decomposed Two-Electron Integrals
di: Burger, Sophia, et al.
Pubblicazione: (2021)

A novel implementation of CCSD analytic gradients using Cholesky decomposition of the two-electron integrals and Abelian point-group symmetry
di: Melega, Luca, et al.
Pubblicazione: (2025)

Untangling Strongly and Weakly Interacting Configurations in Many-electron Wave Functions
di: Greer, J. C.
Pubblicazione: (2024)

Markov State Model for the forced unfolding of a small peptide
di: Oestereich, Marco, et al.
Pubblicazione: (2026)

Performance of Automatic Active Space Selection for Electronic Excitation Energies
di: Shirazi, Reza G., et al.
Pubblicazione: (2025)

Automatic State Interaction with Large Localized Active Spaces for Multimetallic Systems
di: Agarawal, Valay, et al.
Pubblicazione: (2024)

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

Completely Multipolar Model as a General Framework for Many-Body Interactions as Illustrated for Water
di: Heindel, Joseph P., et al.
Pubblicazione: (2024)

Addressing Strong Correlation by Approximate Coupled-Pair Methods with Active-Space and Full Treatments of Three-Body Clusters
di: Magoulas, Ilias, et al.
Pubblicazione: (2021)

Unveiling Intrinsic Many-Body Complexity by Compressing Single-Body Triviality
di: Liao, Ke, et al.
Pubblicazione: (2024)

Natural Orbital Non-Orthogonal Configuration Interaction
di: Graf, Daniel, et al.
Pubblicazione: (2024)

Learning to Rank for Selected Configuration Interaction
di: Nie, Wan, et al.
Pubblicazione: (2026)

Linear Response Selected Configuration Interaction
di: Reinholdt, Peter, et al.
Pubblicazione: (2025)

Low-Scaling Many-Body Green's Function Calculations for Molecular Systems via Interacting-Bath Dynamical Embedding Theory
di: Venturella, Christian, et al.
Pubblicazione: (2026)

Bipartite Cholesky Graph Networks for Many-Body Quantum Chemistry
di: Khan, Abdul Samad
Pubblicazione: (2026)

Double Electron Attachment and Double Ionization Potential Equation-of-Motion Coupled-Cluster Approaches with Full and Active-Space Treatments of 4-Particle-2-Hole and 4-Hole-2-Particle Excitations and Three-Body Clusters
di: Shen, Jun, et al.
Pubblicazione: (2026)

Simulating Quantum Many-Body States with Neural-Network Exponential Ansatz
di: Zeng, Weillei, et al.
Pubblicazione: (2024)

Derivative Discontinuity in Many-Body Perturbation Theory and Chemical Potentials in Random Phase Approximation
di: Li, Jiachen, et al.
Pubblicazione: (2026)

Effective Hamiltonians from Spin Adapted Configuration Interaction
di: Safari, Arta A., et al.
Pubblicazione: (2024)

Numerically Exact Configuration Interaction at Quadrillion-Determinant Scale
di: Shayit, Agam, et al.
Pubblicazione: (2025)

Natural-Orbital-Based Neural Network Configuration Interaction
di: Thirion, Louis, et al.
Pubblicazione: (2025)

Computing Hydrogen Tunneling Splittings with Nuclear-Electronic Orbital Multireference Configuration Interaction
di: Stein, Rachel J., et al.
Pubblicazione: (2025)

Combination of the Perturbation Theory with Configuration Interaction Method
di: Kozlov, M. G., et al.
Pubblicazione: (2022)

Quantum Many-Body Simulations of Catalytic Metal Surfaces
di: Cao, Changsu, et al.
Pubblicazione: (2025)

Critical Limitations in Quantum-Selected Configuration Interaction Methods
di: Reinholdt, Peter, et al.
Pubblicazione: (2025)

Wavefunction-based electrostatic-embedding QM/MM using CFOUR through MiMiC
di: Kirsch, Till, et al.
Pubblicazione: (2021)