Cover Image

Exciting DeePMD: Learning excited state energies, forces, and non-adiabatic couplings

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Dupuy, Lucien, Maitra, Neepa T.
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

DeePMD-kit v3: A Multiple-Backend Framework for Machine Learning Potentials
by: Zeng, Jinzhe, et al.
Published: (2025)

Exact-factorization-based surface-hopping without velocity adjustment
by: Dupuy, Lucien, et al.
Published: (2024)

Excited State Densities from Time-Dependent Density Functional Response Theory
by: Baranova, Anna, et al.
Published: (2025)

Post-pulse dipole instability in adiabatic TDDFT: fact or artifact?
by: Dar, Davood B., et al.
Published: (2026)

Exact static linear response of excited states from ensemble density functional theory
by: Dupuy, Lucien, et al.
Published: (2025)

Capturing the elusive curve-crossing in low-lying states of butadiene with dressed TDDFT
by: Dar, Davood B., et al.
Published: (2024)

Harnessing dressed time-dependent density functional theory for the non-perturbative regime: Electron dynamics with double excitations
by: Ray, Dhyey, et al.
Published: (2025)

ALKPU: an active learning method for the DeePMD model with Kalman filter
by: Li, Haibo, et al.
Published: (2024)

Charged excitations made neutral: N-centered ensemble density functional theory of Fukui functions
by: Dupuy, Lucien, et al.
Published: (2026)

Electronic Coherences in Molecules: The Projected Nuclear Quantum Momentum as a Hidden Agent
by: Arribas, Evaristo Villaseco, et al.
Published: (2024)

Ensemble density functional theory of excited states: Exact N-centered formalism and practical opportunities
by: Dupuy, Lucien, et al.
Published: (2026)

The Exact Exchange-Correlation Potential in Time-Dependent Density Functional Theory: Choreographing Electrons with Steps and Peaks
by: Dar, Davood, et al.
Published: (2022)

Assessing excited-state geometry optimization strategies for adiabatic photophysical energies
by: Bera, Amrita, et al.
Published: (2026)

Excited state preparation on a quantum computer through adiabatic light-matter coupling
by: Burton, Hugh G. A., et al.
Published: (2025)

Reformulation of Time-Dependent Density Functional Theory for Non-Perturbative Dynamics: The Rabi Oscillation Problem Resolved
by: Dar, Davood B., et al.
Published: (2024)

Exactly factorized molecular Kohn-Sham density functional theory
by: Dupuy, Lucien, et al.
Published: (2026)

Accurate determination of excitation energy: An equation-of-motion approach over a bi-exponential Coupled Cluster theory
by: Chakraborty, Anish, et al.
Published: (2023)

Non-adiabatic electronic relaxation of tetracene from its brightest singlet excited state
by: Scognamiglio, Audrey, et al.
Published: (2024)

Generalized coupled cluster theory for ground and excited state intersections
by: Rossi, Federico, et al.
Published: (2024)

Determining minimum energy conical intersections by enveloping the seam: exploring ground and excited state intersections in coupled cluster theory
by: Angelico, Sara, et al.
Published: (2024)

Nuclear-electronic orbital second-order coupled cluster for excited states
by: Fetherolf, Jonathan H., et al.
Published: (2025)

Stochastic resolution of identity to CC2 for large systems: Excited-state gradients and derivative couplings
by: Zhao, Chongxiao, et al.
Published: (2025)

Atomic forces from correlation energy functionals based on the adiabatic-connection fluctuation-dissipation theorem
by: Contant, Damian, et al.
Published: (2025)

Multistate iterative qubit coupled cluster (MS-iQCC): a quantum-inspired, state-averaged approach to ground- and excited-state energies
by: Lang, Robert A., et al.
Published: (2025)

Excited-State Intramolecular Proton Transfer and Competing Pathways in 3-Hydroxychromone: A Non-adiabatic Dynamics Study
by: Nardi, Alessandro Nicola, et al.
Published: (2026)

Nonadiabatic excited-state dynamics and energy gradients in the framework of FMO-LC-TDDFTB
by: Einsele, Richard, et al.
Published: (2024)

Direct readout of excited state lifetimes in chlorin chromophores under electronic strong coupling
by: McKillop, Alexander M., et al.
Published: (2025)

Ground and low-lying excited state potential energy surfaces of diiodomethane in four dimensions
by: Ding, Yijue
Published: (2025)

Theoretical study on excited states of ICl+ molecular ion considering spin-orbit coupling
by: Li, Rui, et al.
Published: (2025)

Extending non-adiabatic rate theory to strong electronic couplings in the Marcus inverted regime
by: Fay, Thomas P
Published: (2024)

Classical and quantum light-induced non-adiabaticity in molecular systems
by: Fábri, Csaba, et al.
Published: (2024)

Rank-reduced equation-of-motion coupled cluster triples: an accurate and affordable way of calculating electronic excitation energies
by: Michalak, Piotr, et al.
Published: (2024)

Excited state-specific CASSCF theory for the torsion of ethylene
by: Saade, Sandra, et al.
Published: (2024)

Excited states in auxiliary field quantum Monte Carlo
by: Mahajan, Ankit, et al.
Published: (2025)

Rovibrational computations for the He$_2$ a $^3Σ_\mathrm{u}^+$ state including non-adiabatic, relativistic, and QED corrections
by: Margócsy, Ádám, et al.
Published: (2025)

A novel non-adiabatic spin relaxation mechanism in molecular qubits
by: Shushkov, Philip
Published: (2024)

FMO-LC-TDDFTB method for excited states of large molecular assemblies in the strong light-matter coupling regime
by: Einsele, Richard, et al.
Published: (2024)

Accurate prediction of K-edge excitation energies using state-specific self-consistent perturbation theory
by: Tran, Lan Nguyen
Published: (2026)

A theoretical and experimental assessment of adiabatic losses in force-gradient-detected magnetic resonance of nitroxide spin labels
by: Boucher, Michael C., et al.
Published: (2026)

A reduced cost equation of motion coupled cluster method for excited states based on state-specific natural orbitals: Theory, Implementation, Benchmark
by: Manna, Amrita, et al.
Published: (2025)