Cover Image

Efficient Random Phase Approximation for Diradicals

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Shirazi, Reza G., Rybkin, Vladimir V., Marthaler, Michael, Golubev, Dmitry S.
Format:	Preprint
Published:	2024
Subjects:	Chemical Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Understanding Radicals via Orbital Parities
by: Shirazi, Reza G., et al.
Published: (2024)

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

System-bath model for quantum chemistry
by: Golubev, Dmitry S., et al.
Published: (2026)

Alternant Hydrocarbon Diradicals as Optically Addressable Molecular Qubits
by: Poh, Yong Rui, et al.
Published: (2024)

Bridging chemistry and Gaussian boson sampling: A photonic hierarchy of approximations for molecular vibronic spectra
by: Eickmann, Jan-Lucas, et al.
Published: (2025)

Efficient Implementation of the Random Phase Approximation with Domain-based Local Pair Natural Orbitals
by: Liang, Yu Hsuan, et al.
Published: (2024)

Accurate and Efficient Prediction of Double Excitation Energies Using the Particle-Particle Random Phase Approximation
by: Yu, Jincheng, et al.
Published: (2024)

Cavity Quantum Electrodynamics Ring Coupled Cluster and the Random Phase Approximation
by: DePrince III, A. Eugene, et al.
Published: (2026)

LibppRPA: An Open-Source Library for Particle-Particle Random Phase Approximation
by: Yu, Jincheng, et al.
Published: (2025)

Truncated Variational Hamiltonian Ansatz: efficient quantum circuit design for quantum chemistry and material science
by: Possel, Clemens, et al.
Published: (2025)

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

Can a Quantum Computer Simulate Nuclear Magnetic Resonance Spectra Better than a Classical One?
by: Fratus, Keith R., et al.
Published: (2025)

A general framework for active space embedding methods: applications in quantum computing
by: Battaglia, Stefano, et al.
Published: (2024)

Tuning the Spin Interaction in Non-planar Organic Diradicals Through Mechanical Manipulation
by: Vegliante, Alessio, et al.
Published: (2024)

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

Unphysical Solutions in Coupled-Cluster-Based Random Phase Approximation and How to Avoid Them
by: Song, Ruiheng, et al.
Published: (2025)

Particle-Particle Random Phase Approximation for Predicting Correlated Excited States of Point Defects
by: Li, Jiachen, et al.
Published: (2024)

Random Phase Approximation Correlation Energy using Real-Space Density Functional Perturbation Theory
by: Zhang, Boqin, et al.
Published: (2025)

A Windowed Mean Trajectory Approximation for Condensed Phase Dynamics
by: Polley, Kritanjan
Published: (2024)

Electronic Final States in Nuclear $β$ Decay: A Sudden-Approximation Framework
by: D'yakonov, G. V.
Published: (2026)

Calculating Vibronic Spectra with a linear algorithm based on Gaussian Boson Sampling
by: Konyshev, I., et al.
Published: (2025)

Machine Learning Photodynamics Unveils a Controlled H$_2$ Loss Channel in Methaniminium Cation
by: Chistikov, Daniil N., et al.
Published: (2025)

Ultrafast electron diffraction of photoexcited gas-phase cyclobutanone predicted by ab initio multiple cloning simulations
by: Makhov, Dmitry V., et al.
Published: (2024)

On the Connection of High-Resolution NMR Spectrum Mirror Symmetry With Spin System Properties
by: Cheshkov, Dmitry A., et al.
Published: (2025)

Mirror Symmetry of the NMR Spectrum and the Connection with the Structure of Spin Hamiltonian Matrix Representations
by: Cheshkov, Dmitry A., et al.
Published: (2026)

Efficient Composite Infrared Spectroscopy: Combining the Doubly-Harmonic Approximation with Machine Learning Potentials
by: Pracht, Philipp, et al.
Published: (2024)

XMCQDPT2-Fidelity Transfer-Learning Potentials and a Wavepacket Oscillation Model with Power-Law Decay for Ultrafast Photodynamics
by: Dudakov, Ivan V., et al.
Published: (2025)

Prediction of Fluorescence Quantum Yields using the Extended Thawed Gaussian Approximation
by: Wenzel, Michael, et al.
Published: (2023)

Simulating Electron Dynamics with GPU-Accelerated Real-Time Tamm-Dancoff Approximation
by: Knoll, Thomas, et al.
Published: (2026)

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)

Approximation of the electronic terms of diatomic molecules by the Morse function. The role of anharmonicity. II. Simple terms
by: Denisov, G. S., et al.
Published: (2024)

Accurate Excitation Energies of Point Defects from Fast Particle-Particle Random Approximation Calculations
by: Li, Jiachen, et al.
Published: (2024)

Quantum attomicroscopy: imaging quantum chemistry in action
by: Golubev, Nikolay V., et al.
Published: (2025)

Rotational Memory Function of SPC/E water
by: Asthagiri, Dilipkumar N., et al.
Published: (2026)

Resolving the size and charge of small particles: a predictive model of nanopore mechanics
by: Bearden, Samuel, et al.
Published: (2024)

Approximate Label Symmetries Improve Data Scaling
by: Kim, Scott Y. H., et al.
Published: (2026)

Unified approach to time-resolved x-ray and electron diffraction imaging
by: Yuan, Mingrui, et al.
Published: (2026)

What is a good use case for quantum computers?
by: Marthaler, Michael, et al.
Published: (2025)

Incorporating Coulomb interactions with fixed charges in Moment Tensor Potentials and Equivariant Tensor Network Potentials
by: Korogod, Dmitry, et al.
Published: (2025)