Cover Image

Analytical Excited-State Gradients and Derivative Couplings in TDDFT with Minimal Auxiliary Basis Set Approximation and GPU Acceleration

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Pu, Zhichen, Wu, Xiaojie, Wang, Yuanheng, Fan, Cheng, Yan, Wen, Zhou, Zehao, Gao, Yi Qin, Sun, Qiming
Format:	Preprint
Published:	2025
Subjects:	Chemical Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

TDDFT Gradients and Nonadiabatic Couplings with Minimal Auxiliary Basis Set Approximation for Fewest-Switches Surface Hopping Dynamics
by: Fan, Cheng, et al.
Published: (2026)

GPU Accelerated Minimal Auxiliary Basis Approach TDDFT for Large Organic Molecules
by: Zhou, Zehao, et al.
Published: (2026)

Enhancing PySCF-based Quantum Chemistry Simulations with Modern Hardware, Algorithms, and Python Tools
by: Pu, Zhichen, et al.
Published: (2025)

Converging TDDFT calculations in 5 iterations with minimal auxiliary preconditioning
by: Zhou, Zehao, et al.
Published: (2024)

Towards A Transferable Acceleration Method for Density Functional Theory
by: Liu, Zhe, et al.
Published: (2025)

Enhancing GPU-acceleration in the Python-based Simulations of Chemistry Framework
by: Wu, Xiaojie, et al.
Published: (2024)

Mixed Planewave and Localized Orbital Basis for Sparse-Stochastic Hybrid TDDFT
by: Chen, Kyle, et al.
Published: (2025)

Multi-objective fluorescent molecule design with a data-physics dual-driven generative framework
by: Li, Yanheng, et al.
Published: (2026)

Analytic Gradients of Approximate Coupled Cluster Methods with Quadruple Excitations
by: Matthews, Devin A.
Published: (2020)

Nuclear-Electronic Orbital Multireference Configuration Interaction for Ground and Excited Vibronic States and Fundamental Insights into Multicomponent Basis Sets
by: Malbon, Christopher L., et al.
Published: (2025)

THEMol dataset: Torsion, Hessian, and Energy of Molecules
by: Liang, Jiashu, et al.
Published: (2026)

Noncollinear Spin-Flip TDDFT for Potential Energy Surface Crossings: Conical Intersections and Spin Crossings
by: Zhang, Xiaoyu, et al.
Published: (2025)

Spin-Adapted TDDFT
by: Zhang, Xiaoyu, et al.
Published: (2026)

Implementation of the multigrid Gaussian-Plane-Wave algorithm with GPU acceleration in PySCF
by: Li, Rui, et al.
Published: (2026)

Aufbau Suppressed Coupled Cluster Theory for Electronically Excited States
by: Tuckman, Harrison, et al.
Published: (2023)

Aufbau Suppressed Coupled Cluster Theory for Doubly Excited States
by: Javed, Qasim, et al.
Published: (2026)

Fast and Scalable GPU-Accelerated Quantum Chemistry for Periodic Systems with Gaussian Orbitals: Implementation and Hybrid Density Functional Theory Calculations
by: Wang, Yuanheng, et al.
Published: (2024)

Limitations of MRSF-TDDFT for Applications in Photochemistry
by: Janoš, Jiří, et al.
Published: (2026)

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

State-Specific Coupled-Cluster Methods for Excited States
by: Damour, Yann, et al.
Published: (2024)

Excited State Properties from the Bethe--Salpeter Equation: State-to-State Transitions and Spin-Orbit Coupling
by: Himmelsbach, Paula, et al.
Published: (2024)

Occupancy Extrapolation: Reaching Many Excited Electronic States from Ground State Calculations
by: Fan, Yichen, et al.
Published: (2026)

Very-Large-Scale GPU-Accelerated Nuclear Gradient of Time-Dependent Density Functional Theory with Tamm-Dancoff Approximation and Range-Separated Hybrid Functionals
by: Kim, Inkoo, et al.
Published: (2024)

Extending GPU-Accelerated Gaussian Integrals in the TeraChem Software Package to f Type Orbitals: Implementation and Applications
by: Wang, Yuanheng, et al.
Published: (2024)

Excited States from Quasiparticle Hamiltonian Based on Density Functional Theory
by: Shen, Yang, et al.
Published: (2026)

Fractional Charges, Linear Conditions and Chemical Potentials for Excited States in $ΔSCF$ Theory
by: Yang, Weitao, et al.
Published: (2024)

Transferable Machine Learning Potential X-MACE for Excited States using Integrated DeepSets
by: Barrett, Rhyan, et al.
Published: (2025)

Fast calculation of retarded potentials in multi-domain TDDFT
by: Shapira, Matan, et al.
Published: (2023)

Orbital Energies Are Chemical Potentials in Ground-State Density Functional Theory and Excited-State $Δ$SCF Theory
by: Yang, Weitao, et al.
Published: (2024)

Analytic Gradients and Geometry Optimization for Orbital-Optimized Pair Coupled Cluster Doubles
by: Behjou, Saman, et al.
Published: (2026)

Review of the foundations of time-dependent density-functional theory (TDDFT)
by: Schirmer, Jochen
Published: (2024)

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

Electron Spin Dynamics of the Intersystem Crossing in Aminoanthraquinone Derivatives: The Spectral Telltale of Short Triplet Excited States
by: Wang, Ruilei, et al.
Published: (2024)

Prediction of Photodynamics of 200 nm Excited Cyclobutanone with Linear Response Electronic Structure and Ab Initio Multiple Spawning
by: Hait, Diptarka, et al.
Published: (2024)

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

Sparse-Stochastic Fragmented Exchange for Large-Scale Hybrid TDDFT Calculations
by: Sereda, Mykola, et al.
Published: (2024)

On the Specialisation of Gaussian Basis Sets for Core-Dependent Properties
by: Ireland, Robbie T., et al.
Published: (2024)

Quantum-Enhanced Sensing of Excited-State Dynamics with Correlated Photons
by: Fan, Jiahao Joel, et al.
Published: (2025)

PySEQM 2.0: Accelerated Semiempirical Excited State Calculations on Graphical Processing Units
by: Athavale, Vishikh, et al.
Published: (2025)

A Unified Formulation for $\langle \hat{S}^2 \rangle $ in Two-Component TDDFT
by: Zhang, Xiaoyu
Published: (2026)