Cover Image

Spin-free orbital entropy, mutual information, and correlation analysis

Fuente: arXiv

Saved in:

Bibliographic Details
Main Author:	Pittner, Jiri
Format:	Preprint
Published:	2025
Subjects:	Chemical Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Accelerated Surface Hopping via Scaling the Spin--Orbit Coupling: Opportunities for Machine Learning
by: Martinka, Jakub, et al.
Published: (2026)

Natural orbitals and sparsity of quantum mutual information
by: Ratini, Leonardo, et al.
Published: (2023)

Quantum Chemical and Trajectory Surface Hopping Molecular Dynamics Study of Iodine-based BODIPY Photosensitizer
by: Baig, Mirza Wasif, et al.
Published: (2024)

Hilbert space multireference coupled clusters tailored by matrix product states
by: Demel, Ondrej, et al.
Published: (2023)

Flexible Framework for Surface Hopping: From Hybrid Schemes for Machine Learning to Benchmarkable Nonadiabatic Dynamics
by: Martinka, Jakub, et al.
Published: (2025)

A simple approach to rotationally invariant machine learning of avector quantity
by: Martinka, Jakub, et al.
Published: (2024)

DMRG-tailored coupled cluster method in the 4c-relativistic domain: General implementation and application to the NUHFI and NUF$_3$ molecules
by: Višňák, Jakub, et al.
Published: (2024)

Spin-polarized alkali-metal trimers revisited
by: Klimeš, Jiří, et al.
Published: (2025)

A Descriptor Is All You Need: Accurate Machine Learning of Nonadiabatic Coupling Vectors
by: Martinka, Jakub, et al.
Published: (2025)

Spin-orbital entanglement in Cr$^{3+}$-doped glasses
by: Robles-Páez, J. S., et al.
Published: (2026)

Understanding the core limitations of second-order correlation-based functionals through: functional, orbital, and eigenvalue-driven analysis
by: Singh, Aditi, et al.
Published: (2025)

Spin-free Generalised Normal Ordered Coupled Cluster
by: Lee, Nicholas, et al.
Published: (2025)

Shannon and Rényi entropies of molecular densities: insights into extensivity and the incomplete description of electron correlation
by: Rodrigues, Diogo J. L., et al.
Published: (2026)

Extending orbital-optimized density functional theory to L-edge XPS and beyond: Spin-orbit coupling via non-orthogonal quasi-degenerate perturbation theory
by: Kang, Richard, et al.
Published: (2025)

Localized intrinsic bond orbitals decode correlated charge migration dynamics
by: Wahyutama, Imam S., et al.
Published: (2026)

Spin-coupled molecular orbitals: chemical intuition meets quantum chemistry
by: Marti-Dafcik, Daniel, et al.
Published: (2024)

Order-chaos transition in correlation diagrams and quantization of period orbits
by: Arranz, F. J., et al.
Published: (2024)

High-entropy perovskites as new photocatalysts for cocatalyst-free water splitting
by: Hai, Ho Truong Nam, et al.
Published: (2025)

Exchange-correlation entropy from the generalized thermal adiabatic connection
by: Harding, Brittany P., et al.
Published: (2024)

Benchmarking the accuracy of the separable resolution of the identity approach for correlated methods in the numeric atom-centered orbitals framework
by: Delesma, Francisco A., et al.
Published: (2023)

Spin-dependent terms of the Breit-Pauli Hamiltonian evaluated with an explicitly correlated Gaussian basis set for molecular computations
by: Jeszenszki, Péter, et al.
Published: (2025)

pANO-F12: An atomic natural orbital-inspired route to more compact basis sets for F12 explicitly correlated methods
by: Fishman, Vladimir, et al.
Published: (2026)

Natural orbitals and two-particle correlators as tools for analysis of effective exchange couplings in solids
by: Pokhilko, Pavel, et al.
Published: (2023)

Can the electron density be interpreted information-theoretically? A critical analysis using quantum information theory
by: Acke, Guillaume, et al.
Published: (2024)

Transformation-free generation of a quasi-diabatic representation from the state-average orbital-optimized variational quantum eigensolver
by: Illésová, Silvie, et al.
Published: (2025)

Long-Lived Electronic Coherences from First Principles
by: Suchan, Jiří, et al.
Published: (2025)

Efficient Semiclassical Evaluation of Electronic Coherences in Polyatomic Molecules
by: Golubev, Nikolay V., et al.
Published: (2022)

Spin-free exact two-component linear response coupled cluster theory for estimation of frequency-dependent second-order property
by: Chakraborty, Sudipta, et al.
Published: (2024)

Spin-adapted neural network backflow for strongly correlated electrons
by: Li, Yunzhi, et al.
Published: (2026)

Correction scheme for total energy obtained on fault-tolerant quantum computer via quantum dominant orbital selection and subspace dynamical correlation methods
by: Inoue, Nobuki, et al.
Published: (2026)

Spin-current correlations in photoionization of chiral molecules
by: Flores, Philip Caesar M., et al.
Published: (2025)

Assessment of random-phase approximation and second order Møller-Plesset perturbation theory for many-body interactions in solid ethane, ethylene, and acetylene
by: Pham, Khanh Ngoc, et al.
Published: (2024)

Search for long lasting electronic coherence using on-the-fly ab initio semiclassical dynamics
by: Scheidegger, Alan, et al.
Published: (2021)

How to find molecules with long-lasting charge migration?
by: Scheidegger, Alan, et al.
Published: (2023)

Simple and efficient computational strategies for calculating orbital energies and pair-orbital energies from pCCD-based methods
by: Jahani, Seyedehdelaram, et al.
Published: (2025)

Spin-Adapted TDDFT
by: Zhang, Xiaoyu, et al.
Published: (2026)

Thawed Gaussian Ehrenfest dynamics at conical intersections: When can a single mean-field trajectory capture internal conversion?
by: Scheidegger, Alan, et al.
Published: (2025)

Ehrenfest dynamics accelerated with SPEED
by: Scheidegger, Alan, et al.
Published: (2025)

On-the-fly ab initio semiclassical evaluation of third-order response functions for two-dimensional electronic spectroscopy
by: Begušić, Tomislav, et al.
Published: (2020)

Efficient geometric integrators for nonadiabatic quantum dynamics. I. The adiabatic representation
by: Choi, Seonghoon, et al.
Published: (2019)