1 citations · 1 across the 5 of their papers we have counts for
5 papers
Algebra of quantum mechanics via classical phonons. II: Klein-Gordon dynamics, the Heisenberg formalism, the Dirac canonical commutation rule and the Poincare algebra through the continuous Poisson bracket formalism
Emmanuel Giner
In the first part of this series we have shown how the Schrodinger equation for a single particle and the corresponding non relativistic quantum observables can be obtained from a…
Algebra of quantum mechanics via classical phonons. I: The Schrodinger equation as the Newtonian equation of motion and quantum observables as classical averages
Emmanuel Giner
The Schrodinger equation for a single spinless particle is formally obtained via a classical phonon model, namely the Frenkel-Kontorova model. Starting from a one-dimensional latti…
Prediction of the aqueous redox properties of functionalized quinones using a new QM/MM variational formulation
Maxime Labat, Guillaume Jeanmairet, Emmanuel Giner
We recently proposed a method coupling quantum mechanics (QM) methods and molecular density functional theory (MDFT) to describe mixed quantum-classical systems [J. Chem. Phys. 161…
A variational formulation of the free energy of mixed quantum-classical systems: coupling classical and electronic density functional theories
Guillaume Jeanmairet, Maxime Labat, Emmanuel Giner
Combining classical density functional theory (cDFT) with quantum mechanics (QM) methods offers a computationally efficient alternative to traditional QM/molecular mechanics (MM) a…
Coupling Molecular Density Functional Theory with Converged Selected Configuration Interaction Methods to Study Excited states in Aqueous Solution
Maxime Labat, Emmanuel Giner, Guillaume Jeanmairet
This paper presents the first implementation of a coupling between advanced wave function theories and molecular density functional theory (MDFT). This method enables the modeling…