81 citations · 123 across the 5 of their papers we have counts for
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Time-dependent Orbital-free Density Functional Theory: Background and Pauli kernel approximations
Kaili Jiang, Michele Pavanello
Time-dependent orbital-free DFT is an efficient method for calculating the dynamic properties of large scale quantum systems due to the low computational cost compared to standard…
Ab-initio structure and dynamics of supercritical CO2
Wenhui Mi, Pablo Ramos, Jack Maranhao +1
Green technologies rely on green solvents and fluids. Among them, supercritical CO2 already finds many important applications. The molecular level understanding of the dynamics and…
Probing Charge Transfer Dynamics in a Single Iron Tetraphenylporphyrin Dyad Adsorbed on an Insulating Surface
Pablo Ramos, Marc Mankarious, Michele Pavanello +1
Although the dynamics of charge transfer (CT) processes can be probed with ultimate lifetime resolution, the helplessness to control CT at the nanoscale constitutes one of the most…
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
Subsystem Density-Functional Theory (DFT) is an emerging technique for calculating the electronic structure of complex molecular and condensed phase systems. In this topical review…
Performance of Frozen Density Embedding for Modeling Hole Transfer Reactions
Pablo Ramos, Markos Papadakis, Michele Pavanello
We have carried out a thorough benchmark of the FDE-ET method for calculating hole transfer couplings. We have considered 10 exchange-correlation functionals, 3 non-additive kineti…
Subsystem real-time Time Dependent Density Functional Theory
Alisa Krishtal, Davide Ceresoli, Michele Pavanello
We present the extension of Frozen Density Embedding (FDE) theory to real-time Time Dependent Density Functional Theory (rt-TDDFT). FDE a is DFT-in-DFT embedding method that allows…