Image de couverture de livre

Excited States from Restricted Open Shell Plane-Wave DFT

Fuente: arXiv

Enregistré dans:

Détails bibliographiques
Auteurs principaux:	Sahre, Michael J., Romanelli, Marco, Marsman, Martijn, González, Leticia, Kresse, Georg
Format:	Preprint
Publié:	2026
Sujets:	Chemical Physics
Accès en ligne:	Acceder al recurso
Tags:	Ajouter un tag Pas de tags, Soyez le premier à ajouter un tag!

Documents similaires

Efficient periodic density functional theory calculations of charged molecules and surfaces using Coulomb kernel truncation
par: Vijay, Sudarshan, et autres
Publié: (2025)

Machine Learning-Aided First-Principles Calculations of Redox Potentials
par: Jinnouchi, Ryosuke, et autres
Publié: (2023)

Absolute standard hydrogen electrode potential and redox potentials of atoms and molecules: machine learning aided first principles calculations
par: Jinnouchi, Ryosuke, et autres
Publié: (2024)

Self-Refinement of Auxiliary-Field Quantum Monte Carlo via Non-Orthogonal Configuration Interaction
par: Sukurma, Zoran, et autres
Publié: (2025)

Accurate Thermophysical Properties of Water using Machine-Learned Potentials
par: Hilpert, Tobias, et autres
Publié: (2026)

Identifying differences between semi-classical and full-quantum descriptions of plexcitons
par: Romanelli, Marco, et autres
Publié: (2024)

Excited State Absorption: Reference Oscillator Strengths, Wavefunction and TD-DFT Benchmarks
par: Širůček, Jakub, et autres
Publié: (2025)

Towards Large-Scale AFQMC Calculations: Large Time Step Auxiliary-Field Quantum Monte Carlo
par: Sukurma, Zoran, et autres
Publié: (2024)

Auxiliary field quantum Monte Carlo at the basis set limit: application to lattice constants
par: Humer, Moritz, et autres
Publié: (2026)

Revealing the Atomistic Mechanism of Rare Events in Molecular Dynamics
par: Kresse, Jakob J., et autres
Publié: (2025)

Quantized plasmon modes for metallic nanoparticles of arbitrary shape with a generic dielectric function
par: Romanelli, Marco, et autres
Publié: (2025)

Excited Pfaffians: Generalized Neural Wave Functions Across Structure and State
par: Gao, Nicholas, et autres
Publié: (2026)

Occupancy Extrapolation: Reaching Many Excited Electronic States from Ground State Calculations
par: Fan, Yichen, et autres
Publié: (2026)

Excited States from Quasiparticle Hamiltonian Based on Density Functional Theory
par: Shen, Yang, et autres
Publié: (2026)

Excited State Properties from the Bethe--Salpeter Equation: State-to-State Transitions and Spin-Orbit Coupling
par: Himmelsbach, Paula, et autres
Publié: (2024)

Restricted Open-shell cluster Mean-Field theory for Strongly Correlated Systems
par: Bachhar, Arnab, et autres
Publié: (2024)

Neutral Barium in Solid Neon: Optical Spectroscopy and First Excited State Lifetime
par: Lippi, Alessandro, et autres
Publié: (2025)

Learning Radical Excited States from Sparse Data
par: Shen, Jingkun, et autres
Publié: (2024)

Aufbau Suppressed Coupled Cluster Theory for Doubly Excited States
par: Javed, Qasim, et autres
Publié: (2026)

Aufbau Suppressed Coupled Cluster Theory for Electronically Excited States
par: Tuckman, Harrison, et autres
Publié: (2023)

Excited State Densities from Time-Dependent Density Functional Response Theory
par: Baranova, Anna, et autres
Publié: (2025)

Ground and Excited States from Ensemble Variational Principles
par: Ding, Lexin, et autres
Publié: (2024)

Evaluating First-Principles Electron-Phonon Couplings: Consistency Across Methods and Implementations
par: Merkel, Konrad, et autres
Publié: (2025)

Extending Non-Perturbative Simulation Techniques for Open-Quantum Systems to Excited-State Proton Transfer and Ultrafast Non-Adiabatic Dynamics
par: Dé, Brieuc Le, et autres
Publié: (2024)

The Photochemistry of Rydberg Excited Cyclobutanone: Photoinduced Processes and Ground State Dynamics
par: Eng, Julien, et autres
Publié: (2024)

Quantum-Enhanced Sensing of Excited-State Dynamics with Correlated Photons
par: Fan, Jiahao Joel, et autres
Publié: (2025)

Qumode-Based Variational Quantum Eigensolver for Molecular Excited States
par: Dutta, Rishab, et autres
Publié: (2025)

ExROPPP: Fast, Accurate and Spin-Pure Calculation of the Electronically Excited States of Organic Hydrocarbon Radicals
par: Green, James D., et autres
Publié: (2023)

Extension of the CIPSI-Driven CC($P$;$Q$) Approach to Excited Electronic States
par: Priyadarsini, Swati S., et autres
Publié: (2026)

Towards Balanced Description of Ground and Excited States with Transcorrelated F12 Methods
par: Masteran, Conner, et autres
Publié: (2025)

Tracking the Electron Density Changes in Excited States -- A Computational Study on Pyrazine
par: Pios, Sebastian V., et autres
Publié: (2024)

Fractional Charges, Linear Conditions and Chemical Potentials for Excited States in $ΔSCF$ Theory
par: Yang, Weitao, et autres
Publié: (2024)

Quantum Computation of Electronic Structure with Projector Augmented-Wave Method and Plane Wave Basis Set
par: Ivanov, Aleksei V., et autres
Publié: (2024)

Structure and dynamics of the magnetite(001)/water interface from molecular dynamics simulations based on a neural network potential
par: Romano, Salvatore, et autres
Publié: (2024)

Optimal-Reference Excited State Methods: Static Correlation at Polynomial Cost with Single-Reference Coupled-Cluster Approaches
par: Bintrim, Sylvia J., et autres
Publié: (2025)

Orbital Energies Are Chemical Potentials in Ground-State Density Functional Theory and Excited-State $Δ$SCF Theory
par: Yang, Weitao, et autres
Publié: (2024)

Stochastic Cluster Expansion for Excited State Energies
par: Canestraight, Annabelle, et autres
Publié: (2026)

Unraveling the Mechanism of Tip-Enhanced Molecular Energy Transfer
par: Coane, Colin, et autres
Publié: (2023)

Stoichiometric reconstruction of the Al$_{2}$O$_{3}$(0001) surface
par: Hütner, Johanna I., et autres
Publié: (2024)

Ab Initio Investigation of Intramolecular Charge Transfer States in DMABN by Calculation of Excited State X-ray Absorption Spectra
par: Datar, Avdhoot, et autres
Publié: (2023)