75 citations · 368 across the 13 of their papers we have counts for
15 papers
Non-Adiabatic Approximations in Time-Dependent Density Functional Theory: Progress and Prospects
Lionel Lacombe, Neepa T. Maitra
Time-dependent density functional theory continues to draw a large number of users in a wide range of fields exploring myriad applications involving electronic spectra and dynamics…
The Exact Exchange-Correlation Potential in Time-Dependent Density Functional Theory: Choreographing Electrons with Steps and Peaks
Davood Dar, Lionel Lacombe, Neepa T. Maitra
The time-dependent exchange-correlation potential has an unusual task in directing fictitious non-interacting electrons to move with exactly the same probability density as true in…
Analysis of the Classical Trajectory Treatment of Photon Dynamics for Polaritonic Phenomena
Bart Rosenzweig, Norah M. Hoffmann, Lionel Lacombe +1
Simulating photon dynamics in strong light-matter coupling situations via classical trajectories is proving to be powerful and practical. Here we analyze the performance of the app…
Minimizing the time-dependent density functional error in Ehrenfest dynamics
Lionel Lacombe, Neepa T. Maitra
Simulating electron-ion dynamics using time-dependent density functional theory within an Ehrenfest dynamics scheme can be done in two ways that are in principle exact and identica…
Exact time-dependent density functional theory for non-perturbative dynamics of helium atom
Davood Dar, Lionel Lacombe, Johannes Feist +1
By inverting the time-dependent Kohn-Sham equation for a numerically exact dynamics of the helium atom, we show that the dynamical step and peak features of the exact correlation p…
Case Studies of the Time-Dependent Potential Energy Surface for Dynamics in Cavities
Phillip Martinez, Bart Rosenzweig, Norah M. Hoffmann +2
The exact time-dependent potential energy surface driving the nuclear dynamics was recently shown to be a useful tool to understand and interpret the coupling of nuclei, electrons,…
Effect of Many Modes on Self-Polarization and Photochemical Suppression in Cavities
Norah M. Hoffmann, Lionel Lacombe, Angel Rubio +1
The standard description of cavity-modified molecular reactions typically involves a single (resonant) mode, while in reality the quantum cavity supports a range of photon modes. H…
Embedding via the Exact Factorization Approach
Lionel Lacombe, Neepa T. Maitra
We present a quantum electronic embedding method derived from the exact factorization approach to calculate static properties of a many-electron system. The method is exact in prin…
Exact Potential Energy Surface for Molecules in Cavities
Lionel Lacombe, Norah M. Hoffmann, Neepa T. Maitra
We find and analyze the exact time-dependent potential energy surface driving the proton motion for a model of cavity-induced suppression of proton-coupled electron-transfer. We sh…
On the Numerical Solution of the Exact Factorization Equations
Graeme H. Gossel, Lionel Lacombe, Neepa T. Maitra
The exact factorization (EF) approach to coupled electron-ion dynamics recasts the time-dependent molecular Schrödinger equation as two coupled equations, one for the nuclear wavef…
Density-matrix coupled time-dependent exchange-correlation functional approximations
Lionel Lacombe, Neepa T. Maitra
We present a new class of non-adiabatic approximations in time-dependent density functional theory derived from an exact expression for the time-dependent exchange-correlation pote…
Exploring non-adiabatic approximations to the exchange-correlation functional of TDDFT
Johanna I. Fuks, Lionel Lacombe, Soeren E. B. Nielsen +1
A decomposition of the exact exchange-correlation potential of time-dependent density functional theory into an interaction component and a kinetic component offers a new starting…
Electron Scattering in Time-Dependent Density Functional Theory
Lionel Lacombe, Yasumitsu Suzuki, Kazuyuki Watanabe +1
It was recently shown [Y. Suzuki, L. Lacombe, K. Watanabe, and N. T. Maitra, Phys. Rev. Lett. 119, 263401 (2017)] that peak and valley structures in the exact exchange-correlation…
Exact time-dependent exchange-correlation potential in electron scattering processes
Yasumitsu Suzuki, Lionel Lacombe, Kazuyuki Watanabe +1
We identify peak and valley structures in the exact exchange-correlation potential of time-dependent density functional theory that are crucial for time-resolved electron scatterin…
Stochastic TDHF in an exactly solvable model
Lionel Lacombe, Paul-Gerhard Reinhard, Eric Suraud +1
We apply in a schematic model a theory beyond mean-field, namely Stochastic Time-Dependent Hartree-Fock (STDHF), which includes dynamical electron-electron collisions on top of an…