Cover Image

DoNOF 2.0: A modern Open-Source Electronic Structure Program for Natural Orbital Functionals

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Lew-Yee, Juan Felipe Huan, Mitxelena, Ion, del Campo, Jorge M., Piris, and Mario
Format:	Preprint
Published:	2025
Subjects:	Chemical Physics Strongly Correlated Electrons Computational Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Assessing the Global Natural Orbital Functional Approximation on Model Systems with Strong Correlation
by: Mitxelena, Ion, et al.
Published: (2024)

Enhancing the Computational Efficiency of the DoNOF Program through a New Orbital Sorting Scheme
by: Boutou, Élodie, et al.
Published: (2025)

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

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

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

5- and 6-membered rings: A natural orbital functional study
by: Mitxelena, Ion, et al.
Published: (2025)

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

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

pyTTN: An Open Source Toolbox for Open and Closed System Quantum Dynamics Simulations Using Tree Tensor Networks
by: Lindoy, Lachlan P, et al.
Published: (2025)

NNQS-AFQMC: Neural network quantum states enhanced fermionic quantum Monte Carlo
by: Xiao, Zhi-Yu, et al.
Published: (2025)

Electron-Transfer and Exchange-Interaction Model of the Ligand Hyperfine Structure of Alkylated Iron-Sulfur Clusters
by: Robinson, William C., et al.
Published: (2025)

Excitation Amplitude Sampling for Low Variance Electronic Structure on Quantum Computers
by: Lenihan, Connor, et al.
Published: (2025)

QCMaquis 4.0: Multi-Purpose Electronic, Vibrational, and Vibronic Structure and Dynamics Calculations with the Density Matrix Renormalization Group
by: Szenes, Kalman, et al.
Published: (2025)

Towards Quantum Simulation of Non-Markovian Open Quantum Dynamics: A Universal and Compact Theory
by: Li, Xiang, et al.
Published: (2024)

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

Compactifying the Electronic Wavefunction II: Quantum Estimators for Spin-Coupled Generalized Valence Bond Wavefunctions Applied to H4
by: Gabrielly, Bruna
Published: (2026)

Ab Initio Random Matrix Theory of Molecular Electronic Structure
by: Tao, Zhen, et al.
Published: (2026)

Compactifying Electronic Wavefunctions I: Error-Mitigated Transcorrelated DMRG
by: Araújo, Bruna G. M., et al.
Published: (2025)

Electron correlation effects and spin-liquid state in the Herbertsmithite Kagome lattice
by: Azadi, Sam, et al.
Published: (2024)

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

Ghost Embedding Bridging Chemistry and One-Body Theories
by: Mejuto-Zaera, Carlos, et al.
Published: (2026)

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

A scalable route to first-order response properties with correlated sampling phaseless auxiliary-field quantum Monte Carlo
by: Otis, Leon, et al.
Published: (2025)

Efficient Optimization of Low-Rank Antisymmetric Product of Geminals Wavefunction Using the Direct Givens Rotation Method
by: Kawasaki, Airi, et al.
Published: (2025)

Quasiparticle and fully self-consistent GW methods: an unbiased analysis using Gaussian orbitals
by: Harsha, Gaurav, et al.
Published: (2024)

Combining complex conjugation, time-reversal, and spin symmetry projection of coupled cluster wave functions
by: Song, Ruiheng, et al.
Published: (2024)

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

Fokker-Planck equation governing the distribution of walkers in AFQMC
by: Li, Alfred, et al.
Published: (2025)

Richardson-Gaudin states of non-zero seniority III: The Perfect-Pairing limit
by: Johnson, Paul A.
Published: (2026)

Static Embedding with Pair Coupled Cluster Doubles Based Methods
by: Chakraborty, Rahul, et al.
Published: (2023)

Revealing the regularities of electron correlation energies associated with valence electrons in atoms in the first three rows of the periodic table
by: Hai, G. -Q., et al.
Published: (2024)

Extended $N$-centered ensemble density functional theory of double electronic excitations
by: Cernatic, Filip, et al.
Published: (2024)

Beyond CCSD(T) accuracy at lower scaling with auxiliary field quantum Monte Carlo
by: Mahajan, Ankit, et al.
Published: (2024)

Exchange kernel $f^h_x(q,ω)$ of electron liquid from the variational principle of McLachlan
by: Nazarov, Vladimir U., et al.
Published: (2024)

Hybrid tensor network and neural network quantum states for quantum chemistry
by: Wu, Zibo, et al.
Published: (2025)

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

Copula approach to exchange-correlation hole in many-electron systems with strong correlations
by: Wang, JingChun, et al.
Published: (2022)

A DMFT approach to evaluate electronic frictional effects near solid surfaces of strongly correlated systems
by: Liu, Yunhao, et al.
Published: (2026)

Connections between Richardson-Gaudin States, Perfect-Pairing, and Pair Coupled-Cluster Theory
by: Johnson, Paul A., et al.
Published: (2025)

Multi-reference GW approximation for strongly correlated molecules
by: Wang, Yuqi, et al.
Published: (2026)