:: Library Catalog

Image de couverture de livre

Enregistré dans:

Détails bibliographiques
Auteurs principaux:	Boutou, Élodie, Lew-Yee, Juan Felipe Huan, Mercero, Jose Maria, Piris, Mario
Format:	Preprint
Publié:	2025
Sujets:	Chemical Physics Computational Physics
Accès en ligne:	https://arxiv.org/abs/2502.01786
Tags:	Ajouter un tag Pas de tags, Soyez le premier à ajouter un tag!

Documents similaires

DoNOF 2.0: A modern Open-Source Electronic Structure Program for Natural Orbital Functionals
par: Lew-Yee, Juan Felipe Huan, et autres
Publié: (2025)

Metal-Insulator Transition described by Natural Orbital Functional Theory
par: Lew-Yee, Juan Felipe Huan, et autres
Publié: (2025)

5- and 6-membered rings: A natural orbital functional study
par: Mitxelena, Ion, et autres
Publié: (2025)

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

Excited states by coupling Piris natural orbital functionals with extended random phase approximation
par: Lew-Yee, Juan Felipe Huan, et autres
Publié: (2023)

Assessing the Global Natural Orbital Functional Approximation on Model Systems with Strong Correlation
par: Mitxelena, Ion, et autres
Publié: (2024)

Softmax parameterization of the occupation numbers for natural orbital functionals based on electron pairing approaches
par: Franco, L., et autres
Publié: (2024)

Time evolution of natural orbitals in ab initio molecular dynamics
par: Santamaría, Alejandro Rivero, et autres
Publié: (2023)

Fragmentation of Virtual Orbitals for Quantum Computing: Reducing Qubit Requirements through Many-Body Expansion
par: Zahariev, Federico, et autres
Publié: (2025)

Chirality-Induced Orbital Selectivity through Linear-Orbital Coupling
par: Cho, Namgee, et autres
Publié: (2025)

Eliminating Delocalization Error through Localized Orbital Scaling Correction with Orbital Relaxation from Linear Response
par: Fan, Yichen, et autres
Publié: (2026)

Quantum Equation of Motion with Orbital Optimization for Computing Molecular Properties in Near-Term Quantum Computing
par: Jensen, Phillip W. K., et autres
Publié: (2023)

Computing Hydrogen Tunneling Splittings with Nuclear-Electronic Orbital Multireference Configuration Interaction
par: Stein, Rachel J., et autres
Publié: (2025)

Exchange-Correlation Potentials and Energy Densities through Orbital Averaging and Aufbau Integration
par: Khanna, Vaibhav, et autres
Publié: (2025)

Computationally Efficient Molecular Integrals of Solid Harmonic Gaussian Orbitals Using Quantum Entanglement of Angular Momentum
par: Hu, Hang, et autres
Publié: (2024)

Derivation of Hierarchically Correlated Orbital Functional Theory: The Role of Hypercomplex Orbitals
par: Zhang, Ting, et autres
Publié: (2025)

Enhancing Reduced Density Matrix Functional Theory Calculations by Coupling Orbital and Occupation Optimizations
par: Yao, Yi-Fan, et autres
Publié: (2024)

Measurement Reduction in Orbital-Optimized Variational Quantum Eigensolver via Orbital Compression
par: Tao, Yanxian, et autres
Publié: (2026)

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

Enhancing Infrared Laser Dissociation of Molecules with the Electromagnetic Vacuum
par: Triana, Johan F., et autres
Publié: (2025)

Understanding Radicals via Orbital Parities
par: Shirazi, Reza G., et autres
Publié: (2024)

Orbital Surface Hopping from Orbital Quantum-Classical Liouville Equation for Nonadiabatic Dynamics of Many-electron Systems
par: Ma, Yong-Tao, et autres
Publié: (2024)

CHEMSMART: Chemistry Simulation and Modeling Automation Toolkit for High-Efficiency Computational Chemistry Workflows
par: Zhang, Xinglong, et autres
Publié: (2025)

Walking through Hilbert Space with Quantum Computers
par: Jiang, Tong, et autres
Publié: (2024)

Accelerating Fermionic System Simulation on Quantum Computers
par: Li, Qing-Song, et autres
Publié: (2025)

Orbital optimisation in xTC transcorrelated methods
par: Kats, Daniel, et autres
Publié: (2024)

Natural Orbital Non-Orthogonal Configuration Interaction
par: Graf, Daniel, et autres
Publié: (2024)

Enhancing the Accuracy of XPS Calculations: Exploring Hybrid Basis Set Schemes for CVS-EOMIP-CCSD Calculations
par: Delgado, Alexis A. A., et autres
Publié: (2024)

Sensitivity of Coupled Cluster Electronic Properties on the Reference Determinant: Can Kohn-Sham Orbitals Be More Beneficial than Hartree-Fock Orbitals?
par: Benedek, Zsolt, et autres
Publié: (2021)

Nonadiabatic Dynamics with Constrained Nuclear-Electronic Orbital Theory
par: Liu, Zhe, et autres
Publié: (2025)

Natural-Orbital-Based Neural Network Configuration Interaction
par: Thirion, Louis, et autres
Publié: (2025)

Trotter Error and Orbital Transformations in Quantum Phase Estimation
par: Kronenberger, Marvin, et autres
Publié: (2026)

Robust Pipek-Mezey Orbital Localization in Periodic Solids
par: Clement, Marjory C., et autres
Publié: (2021)

Correlation-Converged Virtual Orbitals for Accurate and Efficient Quantum Molecular Simulations
par: Wang, Qian, et autres
Publié: (2026)

Time-Reversal Symmetry in RDMFT and pCCD with Complex-Valued Orbitals
par: Rodríguez-Mayorga, Mauricio, et autres
Publié: (2024)

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

Leveraging Normalizing Flows for Orbital-Free Density Functional Theory
par: de Camargo, Alexandre, et autres
Publié: (2024)

Orthogonally Constrained CASSCF Framework: Newton-Raphson Orbital Optimization and Nuclear Gradients
par: Delafosse, Loris, et autres
Publié: (2026)

Orbital Anatomy of Self-Interaction in Kohn-Sham Density Functional Theory
par: Slattery, Samuel A., et autres
Publié: (2024)

Mixed Planewave and Localized Orbital Basis for Sparse-Stochastic Hybrid TDDFT
par: Chen, Kyle, et autres
Publié: (2025)