Imagen de Portada

Assessing the Global Natural Orbital Functional Approximation on Model Systems with Strong Correlation

Fuente: arXiv

Guardado en:

Detalles Bibliográficos
Autores principales:	Mitxelena, Ion, Piris, Mario
Formato:	Preprint
Publicado:	2024
Materias:	Chemical Physics Strongly Correlated Electrons Computational Physics
Acceso en línea:	Acceder al recurso
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

Ejemplares similares

DoNOF 2.0: A modern Open-Source Electronic Structure Program for Natural Orbital Functionals
por: Lew-Yee, Juan Felipe Huan, et al.
Publicado: (2025)

Advancing Natural Orbital Functional Calculations Through Deep Learning-Inspired Techniques for Large-Scale Strongly Correlated Electron Systems
por: Lew-Yee, Juan Felipe Huan, et al.
Publicado: (2024)

Metal-Insulator Transition described by Natural Orbital Functional Theory
por: Lew-Yee, Juan Felipe Huan, et al.
Publicado: (2025)

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

Excited states by coupling Piris natural orbital functionals with extended random phase approximation
por: Lew-Yee, Juan Felipe Huan, et al.
Publicado: (2023)

From Densities to Potentials: Benchmarking Local Exchange-Correlation Approximations
por: Ravindran, Visagan, et al.
Publicado: (2025)

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

Correlation Functions From Tensor Network Influence Functionals: The Case of the Spin-Boson Model
por: Nguyen, Haimi, et al.
Publicado: (2024)

Local Exchange-Correlation Potentials by Density Inversion in Solids
por: Ravindran, Visagan, et al.
Publicado: (2024)

Topological Transitions in Orbital-Symmetry-Controlled Chemical Reactions
por: Xie, Ziren, et al.
Publicado: (2025)

Orbital optimization of large active spaces via AI-accelerators
por: Legeza, Örs, et al.
Publicado: (2025)

Towards Excitations and Dynamical Quantities in Correlated Lattices with Density Matrix Embedding Theory
por: Li, Shuoxue, et al.
Publicado: (2025)

Assessing the impact of nodal surface optimization in fixed-node diffusion Monte Carlo on non-covalent interactions
por: Nakano, Kousuke, et al.
Publicado: (2026)

X-ray Emission Spectropolarimetry of Strongly Anisotropic Single Crystal Systems using a Rowland Circle Geometry
por: Abramson, Jared E., et al.
Publicado: (2025)

From Wavefunction Sign Structure to Static Correlation
por: Dubecký, Matúš
Publicado: (2025)

Correlated pair ansatz with a binary tree structure
por: Dutta, Rishab, et al.
Publicado: (2023)

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

Assessing the Reliability of Truncated Coupled Cluster Wavefunction: Estimating the Distance from the Exact Solution
por: Ganyecz, Ádám, et al.
Publicado: (2025)

Striking the Right Balance of Encoding Electron Correlation in the Hamiltonian and the Wavefunction Ansatz
por: Szenes, Kalman, et al.
Publicado: (2024)

Mixed Quantum-Classical Methods for Polaron Spectral Functions
por: Nguyen, Haimi, et al.
Publicado: (2025)

Simulating real-time molecular electron dynamics efficiently using the time-dependent density matrix renormalization group
por: Wahyutama, Imam S., et al.
Publicado: (2024)

Complete Active Space Iterative Coupled Cluster Theory
por: Feldmann, Robin, et al.
Publicado: (2024)

Cost optimized ab initio tensor network state methods: industrial perspectives
por: Menczer, Andor, et al.
Publicado: (2024)

Selected non-orthogonal configuration interaction with compressed single and double excitations
por: Sun, Chong, et al.
Publicado: (2024)

Deep learning quantum Monte Carlo for solids
por: Qian, Yubing, et al.
Publicado: (2024)

Parallel implementation of the Density Matrix Renormalization Group method achieving a quarter petaFLOPS performance on a single DGX-H100 GPU node
por: Menczer, Andor, et al.
Publicado: (2024)

Computing excited eigenstates using inexact Lanczos methods and tree tensor network states
por: Rano, Madhumita, et al.
Publicado: (2025)

Neural Quantum States Based on Selected Configurations
por: Solanki, Marco Julian, et al.
Publicado: (2026)

Tensor network state methods and quantum information theory for strongly correlated molecular systems
por: Werner, Miklós Antal, et al.
Publicado: (2025)

Mixed-precision ab initio tensor network state methods adapted for NVIDIA Blackwell technology via emulated FP64 arithmetic
por: Brower, Cole, et al.
Publicado: (2025)

The tilted-plane structure of the energy of finite quantum systems
por: Burgess, Andrew C., et al.
Publicado: (2023)

Development of ab initio Hubbard parameter calculation schemes in the k-point sampling real-time TDDFT program in CP2K
por: Hanasaki, Kota, et al.
Publicado: (2026)

Tensorized orbitals for computational chemistry
por: Jolly, Nicolas, et al.
Publicado: (2023)

Rigorous screened interactions for realistic correlated electron systems
por: Scott, Charles J. C., et al.
Publicado: (2023)

A tensor network view of multilayer multiconfiguration time-dependent Hartree methods
por: Larsson, Henrik R.
Publicado: (2023)

Role of Kinetic Exchange and Coulomb Interaction in Bonding of Hydrogen Molecular Systems and Excited States
por: Hendzel, Maciej, et al.
Publicado: (2024)

Distinguishing homolytic versus heterolytic bond dissociation of phenyl sulfonium cations with localized active space methods
por: Wang, Qiaohong, et al.
Publicado: (2024)

Extracting Many-Body Quantum Resources within One-Body Reduced Density Matrix Functional Theory
por: Benavides-Riveros, Carlos L., et al.
Publicado: (2023)

Modelling the Kohn-Sham potential for molecular dissociation with orbital-independent functionals: a proof of principle
por: Giarrusso, Sara, et al.
Publicado: (2024)

Finite-Temperature Thermally-Assisted-Occupation Density Functional Theory, Ab Initio Molecular Dynamics, and Quantum Mechanics/Molecular Mechanics Methods
por: Li, Shaozhi, et al.
Publicado: (2025)