Publications (16)
Performance of Frozen Density Embedding for Modeling Hole Transfer Reactions
Pablo Ramos, Markos Papadakis, Michele Pavanello
Visible line intensities of the triatomic hydrogen ion from experiment and theory
Annemieke Petrignani, Max H. Berg, Florian Grussie +7
A critical look at methods for calculating charge transfer couplings fast and accurately
Pablo Ramos, Marc Mankarious, Michele Pavanello
FDE-vdW: A van der Waals Inclusive Subsystem Density-Functional Theory
Ruslan Kevorkyants, Henk Eshuis, Michele Pavanello
Orbital-Free DFT Correctly Models Quantum Dots When Asymptotics, Nonlocality and Nonhomogeneity Are Accounted For
Wenhui Mi, Michele Pavanello
Subsystem real-time Time Dependent Density Functional Theory
Alisa Krishtal, Davide Ceresoli, Michele Pavanello
Calculating Hyperfine Couplings in Large Ionic Crystals Containing Hundreds of QM Atoms: Subsystem DFT is the Key
Ruslan Kevorkyants, Xiqiao Wang, David M. Close +1
Periodic Subsystem Density-Functional Theory
Alessandro Genova, Davide Ceresoli, Michele Pavanello
Quantifying Environmental Effects on the Decay of Hole Transfer Couplings in Biosystems
Pablo Ramos, Michele Pavanello
Static Correlation Density Functional Theory
Pablo Ramos, Michele Pavanello
The paper introduces a framework that replaces the single‑determinant Kohn‑Sham reference with thermal states to define static and dynamic correlation functionals via an adiabatic…
Probing Charge Transfer Dynamics in a Single Iron Tetraphenylporphyrin Dyad Adsorbed on an Insulating Surface
Pablo Ramos, Marc Mankarious, Michele Pavanello +1
Nonlocal Kinetic Energy Functionals By Functional Integration
Wenhui Mi, Alessandro Genova, Michele Pavanello
Cooperation and Environment Characterize the Low-Lying Optical Spectrum of Liquid Water
Sudheer Kumar P., Michele Pavanello
Subsystem Density-Functional Theory as an Effective Tool for Modeling Ground and Excited States, their Dynamics, and Many-Body Interactions
Alisa Krishtal, Debalina Sinha, Alessandro Genova +1
On the Subsystem Formulation of Linear-Response Time-Dependent DFT
Michele Pavanello
An Accurate and Linear Scaling Method to Calculate Charge-Transfer Excitation Energies and Diabatic Couplings
Michele Pavanello, Troy Van Voorhis, Lucas Visscher +1