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Electron-Photon Exchange-Correlation Approximation for QEDFT
I-Te Lu, Michael Ruggenthaler, Nicolas Tancogne-Dejean +3
Quantum-electrodynamical density-functional theory (QEDFT) provides a promising avenue for exploring complex light-matter interactions in optical cavities for real materials. Simil…
Self-Consistent Density-Functional Embedding: a Novel Approach for Density-Functional Approximations
Uliana Mordovina, Teresa E. Reinhard, Iris Theophilou +2
In the present work, we introduce a Self-Consistent Density-Functional Embedding technique, which leaves the realm of standard energy-functional approaches in Density Functional Th…
A first principles TDDFT framework for spin and time-resolved ARPES in periodic systems
Umberto De Giovannini, Hannes Hübener, Angel Rubio
We present a novel theoretical approach to simulate spin, time and angular-resolved photoelectron spectroscopy (ARPES) from first principles that is applicable to surfaces, thin fi…
Modeling electron dynamics coupled to continuum states in finite volumes
Umberto De Giovannini, Ask Hjorth Larsen, Angel Rubio
Absorbing boundaries are frequently employed in real-time propagation of the Schrödinger equation to remove spurious reflections and efficiently emulate outgoing boundary condition…