Cover Image

Total Angular Momentum Conservation in Ab Initio Born-Oppenheimer Molecular Dynamics

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Bian, Xuezhi, Tao, Zhen, Wu, Yanze, Rawlinson, Jonathan, Littlejohn, Robert G., Subotnik, Joseph E.
Format:	Preprint
Published:	2023
Subjects:	Chemical Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

A Phase-Space Electronic Hamiltonian for Molecules in a Static Magnetic Field I: Conservation of Total Pseudomomentum and Angular Momentum
by: Bhati, Mansi, et al.
Published: (2024)

Angular Momentum Transfer between a Molecular System and a Continuous Circularly Polarized Light Field under the Born-Oppenheimer Framework
by: Bian, Xuezhi, et al.
Published: (2024)

Practical Phase-Space Electronic Hamiltonians for Ab Initio Dynamics
by: Tao, Zhen, et al.
Published: (2024)

A phase-space view of vibrational energies without the Born-Oppenheimer framework
by: Bian, Xuezhi, et al.
Published: (2024)

A Basis-Free Phase Space Electronic Hamiltonian That Recovers Beyond Born-Oppenheimer Electronic Momentum and Current Density
by: Tao, Zhen, et al.
Published: (2024)

A Phase-Space Electronic Hamiltonian for Molecules in a Static Magnetic Field II: Quantum Chemistry Calculations with Gauge Invariant Atomic Orbitals
by: Bhati, Mansi, et al.
Published: (2024)

Can The Mystery of The Born-Oppenheimer Electronic Current Density Be Explained With A Simple Phase Space Electronic Hamiltonian? Yes (And A Lot More Too)
by: Tao, Zhen, et al.
Published: (2024)

Recovering Exact Vibrational Energies Within a Phase Space Electronic Structure Framework
by: Wu, Xinchun, et al.
Published: (2025)

A semiclassical non-adiabatic phase-space approach to molecular translations and rotations: A new picture of surface hopping and electronic inertial effects
by: Bian, Xuezhi, et al.
Published: (2024)

A Phase Space Approach to Vibrational Circular Dichroism
by: Duston, Titouan, et al.
Published: (2024)

Spin-Dependent Stereochemistry: A Non-adiabatic Quantum Dynamics Case Study of S + H2 -> SH + H Reaction
by: Bian, Xuezhi, et al.
Published: (2024)

Symmetry Breaking as Predicted by a Phase Space Hamiltonian with a Spin Coriolis Potential
by: Bradbury, Nadine C., et al.
Published: (2025)

The Phase-Space Way To Electronic Structure Theory and Subsequently Chemical Dynamics
by: Bian, Xuezhi, et al.
Published: (2025)

Electron Transfer, Diabatic Couplings and Vibronic Energy Gaps in a Phase Space Electronic Structure Framework
by: Zaidi, Zain, et al.
Published: (2026)

Conical Intersections and Electronic Momentum As Viewed From Phase Space Electronic Structure Theory
by: Duston, Titouan, et al.
Published: (2025)

Nuclear Angular Momentum Generation in Thermally Driven Chiral Systems
by: Feng, Jichen, et al.
Published: (2025)

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

A Simple One-Electron Expression for Electron Rotational Factors
by: Qiu, Tian, et al.
Published: (2024)

Phase Space Electronic Structure Theory: From Diatomic Lambda-Doubling to Macroscopic Einstein-de Haas
by: Peng, Linqing, et al.
Published: (2025)

Non-Resonant Raman Optical Activity From Phase-Space Electronic Structure Theory
by: Tao, Zhen, et al.
Published: (2025)

Eigenvalue crossings in equivariant families of matrices
by: Rawlinson, Jonathan
Published: (2024)

Liquid–Liquid Equilibrium with Ab Initio Molecular Dynamics Simulation and NRTL Parameter Estimation
by: Su Yeong Jeong, et al.
Published: (2024)

Charge Transfer with a Spin. I: A Generalized CASSCF Framework for Investigating Charge Transfer in the Presence of Spin-Orbit Coupling
by: Kumar, Alok, et al.
Published: (2026)

Performant Automatic Differentiation of Local Coupled Cluster Theories: Response Properties and Ab Initio Molecular Dynamics
by: Zhang, Xing, et al.
Published: (2024)

Ab Initio Molecular Dynamics calculations on NO oxidation over oxygen functionalized Highly Oriented Pyrolytic Graphite
by: Angulo, Gilberto A. Alou, et al.
Published: (2024)

Quantum Quality with Classical Cost: Ab Initio Nonadiabatic Dynamics Simulations using the Mapping Approach to Surface Hopping
by: Mannouch, Jonathan R., et al.
Published: (2024)

Ab Initio Calculations of the Static and Dynamic Polarizability of BaOH
by: Prinsen, E. H., et al.
Published: (2025)

Beyond Born-Oppenheimer Time-Dependent Density Functional Theory
by: Li, Chen, et al.
Published: (2025)

Understanding the Cavity Born-Oppenheimer Approximation
by: Fiechter, Marit R., et al.
Published: (2024)

Transfer Learning Meets Embedded Correlated Wavefunction Theory for Chemically Accurate Molecular Simulations: Application to Calcium Carbonate Ion-Pairing
by: Bian, Xuezhi, et al.
Published: (2026)

On Boltzmann Averaging in Ab Initio Thermodynamics
by: Heenen, Hendrik H., et al.
Published: (2025)

Charge Transfer with a Spin. II: A Framework for Diabatization which Localizes Charge and Spin
by: Kumar, Alok, et al.
Published: (2026)

The Moving Born-Oppenheimer Approximation
by: Barrera, Bernardo, et al.
Published: (2025)

Enabling AI Deep Potentials for Ab Initio-quality Molecular Dynamics Simulations in GROMACS
by: Hu, Andong, et al.
Published: (2026)

Interference Limited Absorption in Dense Molecular Nanolayers Near Reflecting Surfaces
by: Zhou, Zeyu, et al.
Published: (2026)

A Comprehensive Computational Framework for Materials Design, Ab Initio Modeling, and Molecular Docking
by: Akanda, Md Rakibul Karim, et al.
Published: (2026)

Polarizable Water Model with Ab Initio Neural Network Dynamic Charges and Spontaneous Charge Transfer
by: Liang, Qiujiang, et al.
Published: (2024)

Simulating Vibronic Spectra without Born-Oppenheimer Surfaces
by: Lively, Kevin, et al.
Published: (2021)

On the breakdown of the Born-Oppenheimer approximation in LiH and LiD
by: Härkönen, Ville J.
Published: (2023)

Reaching precise proton affinities in non-Born-Oppenheimer calculations
by: Nikkanen, Luukas, et al.
Published: (2025)