25 citations · 52 across the 4 of their papers we have counts for
4 papers
Calculating the energy profile of an enzymatic reaction on a quantum computer
Patrick Ettenhuber, Mads Bøttger Hansen, Irfansha Shaik +7
Quantum computing (QC) provides a promising avenue toward enabling quantum chemistry calculations, which are classically impossible due to a computational complexity that increases…
Smooth Particle Mesh Ewald-integrated stochastic Lanczos Many-body Dispersion algorithm
Pier P. Poier, Louis Lagardère, Jean-Philip Piquemal
We derive and implement an alternative formulation of the Stochastic Lanczos algorithm to be employed in connection with the Many-Body Dispersion model (MBD). Indeed, this formulat…
Generalized Many-Body Dispersion Correction through Random-phase Approximation for Chemically Accurate Density Functional Theory
Pier Paolo Poier, Louis Lagardère, Jean-Philip Piquemal
We extend our recently proposed Deep Learning-aided many-body dispersion (DNN-MBD) model to quadrupole polarizability (Q) terms using a generalized Random Phase Approximation (RPA)…
Accurate Deep Learning-aided Density-free Strategy for Many-Body Dispersion-corrected Density Functional Theory
Pier Paolo Poier, Théo Jaffrelot Inizan, Olivier Adjoua +2
Using a Deep Neuronal Network model (DNN) trained on the large ANI-1 data set of small organic molecules, we propose a transferable density-free many-body dispersion model (DNN-MBD…