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References from A Three-Head Hamiltonian-consistent neural network for nonadiabatic time-dependent density functional theory dynamics. Local targets link to admitted publications; unresolved targets remain external evidence.
Density-functional theory for time-dependent systems
10.1103/physrevlett.52.997 · 1984 · External reference
Mapping from densities to potentials in time-dependent density-functional theory
10.1103/physrevlett.82.3863 · 1999 · External reference
Memory in time-dependent density functional theory
10.1103/physrevlett.89.023002 · 2002 · External reference
Generalized gradient approximation made simple
10.1103/physrevlett.77.3865 · 1996 · External reference
Modifying the interlayer interaction in layered materials with an intense IR laser
10.1103/physrevlett.114.116102 · 2015 · External reference
Optimal control of laser-induced spin–orbit mediated ultrafast demagnetization
10.1088/1367-2630/18/1/013014 · 2016 · External reference
Self-interaction effects on charge-transfer collisions
10.1103/physreva.95.042517 · 2017 · External reference
Beyond Born-Oppenheimer: molecular dynamics through a conical intersection
10.1146/annurev.physchem.55.091602.094335 · 2004 · External reference
Nonadiabatic dynamics within the time dependent density functional theory: ultrafast photodynamics in pyrazine
10.1016/j.chemphys.2008.02.061 · 2008 · External reference
Ultrafast charge separation in organic photovoltaics enhanced by charge delocalization and vibronically hot exciton dissociation
10.1021/ja4093874 · 2013 · External reference
Strong interaction at the perovskite/TiO 2 interface facilitates ultrafast photoinduced charge separation: a nonadiabatic molecular dynamics study
10.1021/acs.jpcc.6b12921 · 2017 · External reference
Electronically non-adiabatic influences in surface chemistry and dynamics
10.1039/c6cs00078a · 2016 · External reference
Competition between electron and phonon excitations in the scattering of nitrogen atoms and molecules off tungsten and silver metal surfaces
10.1103/physrevlett.108.096101 · 2012 · External reference
Rabi oscillations and few-level approximations in time-dependent density functional theory
10.1103/physrevlett.102.233001 · 2009 · External reference
Nonlinear phenomena in time-dependent density-functional theory: what Rabi oscillations can teach us
10.1103/physrevb.84.075107 · 2011 · External reference
universal dynamical steps in the exact time-dependent exchange-correlation potential
10.1103/physrevlett.109.266404 · 2012 · External reference
Nonadiabatic effects in electronic and nuclear dynamics
10.1063/1.4996816 · 2017 · External reference
Non-adiabatic approximations in time-dependent density functional theory: progress and prospects
10.1038/s41524-023-01061-0 · 2023 · External reference
The exact exchange–correlation potential in time-dependent density functional theory: choreographing electrons with steps and peaks
10.1063/5.0096627 · 2022 · External reference
Benchmarking functionals for strong-field light-matter interactions in adiabatic time-dependent density functional theory
10.1021/acs.jpclett.4c01383 · 2024 · External reference
Time-dependent exchange-correlation functional for a Hubbard dimer: quantifying nonadiabatic effects
10.1103/physreva.88.062512 · 2013 · External reference
Absence of dynamical steps in the exact correlation potential in the linear response regime
10.1103/physreva.88.042508 · 2013 · External reference
Machine-learning Kohn–Sham potential from dynamics in time-dependent Kohn–Sham systems
10.1088/2632-2153/ace8f0 · 2023 · External reference
Real-time time-dependent density functional theory for simulating nonequilibrium electron dynamics
10.1021/jacs.3c08226 · 2024 · External reference
Scalable learning of potentials to predict time-dependent Hartree–Fock dynamics
10.1063/5.0232683 · 2024 · External reference
Local density-functional theory of frequency-dependent linear response
10.1103/physrevlett.55.2850 · 1985 · External reference
Current-dependent exchange-correlation potential for dynamical linear response theory
10.1103/physrevlett.77.2037 · 1996 · External reference
Adiabatic approximation in nonperturbative time-dependent density-functional theory
10.1103/physrevlett.100.153004 · 2008 · External reference
Reformulation of time-dependent density functional theory for nonperturbative dynamics: the Rabi oscillation problem resolved
10.1103/physrevlett.133.096401 · 2024 · External reference
Machine learning exchange-correlation potential in time-dependent density-functional theory
10.1103/physreva.101.050501 · 2020 · External reference
Dynamic learning of correlation potentials for a time-dependent Kohn-Sham system
2022 · External reference
Deconstructing the inductive biases of Hamiltonian neural networks
2022 · External reference
Pseudo-Hamiltonian neural networks with state-dependent external forces
10.1016/j.physd.2023.133673 · 2023 · External reference
Machine learning time propagators for time-dependent density functional theory simulations
10.1088/2632-2153/ae68d4 · 2026 · External reference
A reformulation of time-dependent Kohn–Sham theory in terms of the second time derivative of the density
10.1063/5.0039962 · 2021 · External reference
10.1093/acprof:oso/9780199563029.001.0001
10.1093/acprof:oso/9780199563029.001.0001 · 2012 · External reference
Existence, uniqueness and construction of the density-potential mapping in time-dependent density-functional theory
10.1088/0953-8984/27/20/203202 · 2015 · External reference
Denoising Hamiltonian network for physical reasoning
2026 · External reference
Hierarchical reasoning model
2025 · External reference
Exact time-dependent exchange-correlation potential in electron scattering processes
10.1103/physrevlett.119.263401 · 2017 · External reference
Kinetic and interaction components of the exact time-dependent correlation potential
10.1063/1.4867002 · 2014 · External reference
Photoabsorption spectra from adiabatically exact time-dependent density-functional theory in real time
10.1039/b902567g · 2009 · External reference
Density functional theory beyond the linear regime: Validating an adiabatic local density approximation
10.1103/physreva.83.032503 · 2011 · External reference
Ground state properties of the one-dimensional Coulomb gas using the lattice regularized diffusion Monte Carlo method
10.1103/physrevb.74.245427 · 2006 · External reference
PySCF: the Python-based simulations of chemistry framework
10.1002/wcms.1340 · 2018 · External reference
Exact time-dependent density-functional theory for nonperturbative dynamics of the helium atom
10.1103/physreva.104.032821 · 2021 · External reference
Optical control in coupled two-electron quantum dots
10.1103/physrevlett.100.046805 · 2008 · External reference
