Universal Approach for Determining Multi-Dimensional Anharmonic Vibrations from Electronic Quantum Methods
Fuente:
arXiv
Enregistré dans:
| Auteurs principaux: | Withanage, Kushantha P. K., Pedroza-Montero, Jesús, Islam, M. F., Jackson, Koblar A., Pederson, Mark R. |
|---|---|
| Format: | Preprint |
| Publié: |
2025
|
| Sujets: | |
| Accès en ligne: | |
| Tags: |
Ajouter un tag
Pas de tags, Soyez le premier à ajouter un tag!
|
Documents similaires
A systematic study of single molecule metallocenes with 4d and 3d transition metal atoms
par: Herrera-Molina, Daniela, et autres
Publié: (2026)
par: Herrera-Molina, Daniela, et autres
Publié: (2026)
Non-collinear first-principles studies of the spin-electric coupling in frustrated triangular molecular magnets
par: Islam, M. F., et autres
Publié: (2024)
par: Islam, M. F., et autres
Publié: (2024)
Modal Backflow Neural Quantum States for Anharmonic Vibrational Calculations
par: Ding, Lexin, et autres
Publié: (2025)
par: Ding, Lexin, et autres
Publié: (2025)
The V30 Benchmark Set for Anharmonic Vibrational Frequencies of Molecular Dimers
par: Hoja, Johannes, et autres
Publié: (2022)
par: Hoja, Johannes, et autres
Publié: (2022)
The rise and fall of stretched bond errors: Extending the analysis of Perdew-Zunger self-interaction corrections of reaction barrier heights beyond the LSDA
par: Singh, Yashpal, et autres
Publié: (2026)
par: Singh, Yashpal, et autres
Publié: (2026)
Atomic Ionization: sd energy imbalance and Perdew-Zunger self-interaction correction energy penalty in 3d atoms
par: Maniar, Rohan, et autres
Publié: (2024)
par: Maniar, Rohan, et autres
Publié: (2024)
Nonperturbative Simulation of Anharmonic Rattler Dynamics in Type-I Clathrates with Vibrational Dynamical Mean-Field Theory
par: Jasrasaria, Dipti, et autres
Publié: (2024)
par: Jasrasaria, Dipti, et autres
Publié: (2024)
Anharmonic Vibrational States of Double-Well Potentials in the Solid State from DFT Calculations
par: Mitoli, Davide, et autres
Publié: (2024)
par: Mitoli, Davide, et autres
Publié: (2024)
Mixed Quantum-Classical Dynamics Yields Anharmonic Rabi Oscillations
par: Hsieh, Ming-Hsiu, et autres
Publié: (2025)
par: Hsieh, Ming-Hsiu, et autres
Publié: (2025)
A Multimode Classical Hierarchical Fokker-Planck Equations Approach to Molecular Vibrations: Simulating Two-Dimensional Spectra
par: Hoshino, Ryotaro, et autres
Publié: (2025)
par: Hoshino, Ryotaro, et autres
Publié: (2025)
The Zero-Quantum-Defect Method and the Fundamental Vibrational Interval of H$_2^+$
par: Doran, Ioana, et autres
Publié: (2024)
par: Doran, Ioana, et autres
Publié: (2024)
HEOM-Based Numerical Framework for Quantum Simulation of Two-Dimensional Vibrational Spectra in Molecular Liquids (HEOM-2DVS)
par: Hoshino, Ryotaro, et autres
Publié: (2026)
par: Hoshino, Ryotaro, et autres
Publié: (2026)
Simulating Vibrational Dynamics on Bosonic Quantum Devices
par: Malpathak, Shreyas, et autres
Publié: (2024)
par: Malpathak, Shreyas, et autres
Publié: (2024)
A Phase Space Approach to Vibrational Circular Dichroism
par: Duston, Titouan, et autres
Publié: (2024)
par: Duston, Titouan, et autres
Publié: (2024)
Using Electron Energy-Loss Spectroscopy to Measure Nanoscale Electronic and Vibrational Dynamics in a TEM
par: Kim, Ye-Jin, et autres
Publié: (2023)
par: Kim, Ye-Jin, et autres
Publié: (2023)
Non-Adiabatic Electronic and Vibrational Ring-Opening Dynamics resolved with Attosecond Core-Level Spectroscopy
par: Severino, S., et autres
Publié: (2022)
par: Severino, S., et autres
Publié: (2022)
Anharmonic infrared spectra of cationic pyrene and superhydrogenated derivatives
par: Tang, Zeyuan, et autres
Publié: (2025)
par: Tang, Zeyuan, et autres
Publié: (2025)
Vibrational Quantum-State-Controlled Reactivity in the O2+ + C3H4 Reaction
par: Zagorec-Marks, C., et autres
Publié: (2026)
par: Zagorec-Marks, C., et autres
Publié: (2026)
Analytic Computation of Vibrational Circular Dichroism Spectra Using Configuration Interaction Methods
par: Shumberger, Brendan M., et autres
Publié: (2025)
par: Shumberger, Brendan M., et autres
Publié: (2025)
Optically Addressing Circularly-Polarized Vibrations in Molecules
par: Lin, Chientzu, et autres
Publié: (2025)
par: Lin, Chientzu, et autres
Publié: (2025)
A Multimer Embedding Approach for Molecular Crystals up to Harmonic Vibrational Properties
par: Hoja, Johannes, et autres
Publié: (2022)
par: Hoja, Johannes, et autres
Publié: (2022)
Gaussians for Electronic and Rovibrational Quantum Dynamics
par: Woźniak, Aleksander P., et autres
Publié: (2024)
par: Woźniak, Aleksander P., et autres
Publié: (2024)
Analytic Model for the Energy Spectrum of the Anharmonic Oscillator
par: Caffarel, Michel
Publié: (2024)
par: Caffarel, Michel
Publié: (2024)
Repurposing Plastic Waste Into Chemically Activated Carbon as Functional Adsorbents: Kinetic Analysis for Phenol Degradation and Methylene Blue Adsorption
par: Sarat Chandra Arja, et autres
Publié: (2025)
par: Sarat Chandra Arja, et autres
Publié: (2025)
Diagrammatic Multiplet-Sum Method (MSM) Density-Functional Theory (DFT): Investigation of the Transferability of Integrals in "Simple" DFT-Based Approaches to Multi-Determinantal Problems
par: Ponra, Abraham, et autres
Publié: (2023)
par: Ponra, Abraham, et autres
Publié: (2023)
Investigating Anharmonicities in Polarization-Orientation Raman Spectra of Acene Crystals with Machine Learning
par: Lazzaroni, Paolo, et autres
Publié: (2025)
par: Lazzaroni, Paolo, et autres
Publié: (2025)
N-Mode Quantized Anharmonic Vibronic Hamiltonians for Matrix Product State Dynamics
par: Barandun, Valentin, et autres
Publié: (2025)
par: Barandun, Valentin, et autres
Publié: (2025)
Shaping the Laser Control Landscape of a Hydrogen Transfer Reaction by Vibrational Strong Coupling. A Direct Optimal Control Approach
par: Ramos, A. R. Ramos, et autres
Publié: (2024)
par: Ramos, A. R. Ramos, et autres
Publié: (2024)
Cavity Born-Oppenheimer Coupled Cluster Theory: Towards Electron Correlation in the Vibrational Strong Light-Matter Coupling Regime
par: Fischer, Eric W.
Publié: (2025)
par: Fischer, Eric W.
Publié: (2025)
Can G4-like Composite Ab Initio Methods Accurately Predict Vibrational Harmonic Frequencies?
par: Semdalas, Emmanouil, et autres
Publié: (2023)
par: Semdalas, Emmanouil, et autres
Publié: (2023)
Tree Tensor Networks Methods for Efficient Calculation of Molecular Vibrational Spectra
par: Sun, Shuo, et autres
Publié: (2025)
par: Sun, Shuo, et autres
Publié: (2025)
Recovering Exact Vibrational Energies Within a Phase Space Electronic Structure Framework
par: Wu, Xinchun, et autres
Publié: (2025)
par: Wu, Xinchun, et autres
Publié: (2025)
Attosecond Probing of Coherent Vibrational Dynamics in CBr$_4$
par: Ou, Jen-Hao, et autres
Publié: (2024)
par: Ou, Jen-Hao, 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)
par: Ivanov, Aleksei V., et autres
Publié: (2024)
Rothe Time Propagation for Coupled Electronic and Rovibrational Quantum Dynamics
par: Woźniak, Aleksander P., et autres
Publié: (2025)
par: Woźniak, Aleksander P., et autres
Publié: (2025)
Characterizing the Role of Peierls Vibrations in Singlet Fission with the Adaptive Hierarchy of Pure States
par: Lynd, Jacob K., et autres
Publié: (2025)
par: Lynd, Jacob K., et autres
Publié: (2025)
Towards Accurate Mixed Quantum Classical Simulations of Vibrational Polaritonic Chemistry
par: Hasyim, Muhammad R., et autres
Publié: (2025)
par: Hasyim, Muhammad R., et autres
Publié: (2025)
Vibrational infrared and Raman spectra of the methanol molecule with equivariant neural-network property surfaces
par: Sunaga, Ayaki, et autres
Publié: (2026)
par: Sunaga, Ayaki, et autres
Publié: (2026)
Spin-Generator Coordinate Method for Electronic Structure
par: Ayati, Amir, et autres
Publié: (2025)
par: Ayati, Amir, et autres
Publié: (2025)
Electron-Electron and Electron-Phonon Interactions in the Dynamics of Trap-Filling in Charged Quantum Dots
par: Monreal, R. Carmina
Publié: (2024)
par: Monreal, R. Carmina
Publié: (2024)
Documents similaires
-
A systematic study of single molecule metallocenes with 4d and 3d transition metal atoms
par: Herrera-Molina, Daniela, et autres
Publié: (2026) -
Non-collinear first-principles studies of the spin-electric coupling in frustrated triangular molecular magnets
par: Islam, M. F., et autres
Publié: (2024) -
Modal Backflow Neural Quantum States for Anharmonic Vibrational Calculations
par: Ding, Lexin, et autres
Publié: (2025) -
The V30 Benchmark Set for Anharmonic Vibrational Frequencies of Molecular Dimers
par: Hoja, Johannes, et autres
Publié: (2022) -
The rise and fall of stretched bond errors: Extending the analysis of Perdew-Zunger self-interaction corrections of reaction barrier heights beyond the LSDA
par: Singh, Yashpal, et autres
Publié: (2026)