publications

2022

1. Quantum Proton Effects from Density Matrix Renormalization Group Calculations

   Robin Feldmann, Andrea Muolo, Alberto Baiardi, and 1 more author

   J. Chem. Theory Comput., 2022

2021

2020

1. Nuclear-electronic all-particle density matrix renormalization group

   Andrea Muolo, Alberto Baiardi, Robin Feldmann, and 1 more author

   J. Chem. Phys., 2020

   Bib

   @article{Muolo2020a,
     author = {Muolo, Andrea and Baiardi, Alberto and Feldmann, Robin and Reiher, Markus},
     title = {Nuclear-electronic all-particle density matrix renormalization group},
     journal = {J.\,Chem.\,Phys.},
     volume = {152},
     number = {20},
     pages = {204103},
     year = {2020},
     doi = {10.1063/5.0007166},
   }

2. Analytically projected, rotationally symmetric, explicitly correlated Gaussian functions with one-axis-shifted centers

   Andrea Muolo, and Markus Reiher

   Phys. Rev. A, 2020

   Bib

   @article{Muolo2020b,
     title = {Analytically projected, rotationally symmetric, explicitly correlated Gaussian functions with one-axis-shifted centers},
     author = {Muolo, Andrea and Reiher, Markus},
     journal = {Phys. Rev. A},
     volume = {102},
     issue = {2},
     pages = {022803},
     year = {2020},
     doi = {10.1103/PhysRevA.102.022803}
   }

2019

1. H_3^+ as a five-body problem described with explicitly correlated Gaussian basis sets

   Andrea Muolo, Edit Mátyus, and Markus Reiher

   J. Chem. Phys., 2019

   Bib

   @article{Muolo2019,
     author = {Muolo, Andrea and Mátyus, Edit and Reiher, Markus},
     title = {H$_3^+$ as a five-body problem described with explicitly correlated Gaussian basis sets},
     journal = {J.\,Chem.\,Phys.},
     volume = {151},
     number = {15},
     pages = {154110},
     year = {2019},
     doi = {10.1063/1.5121318}
   }

2018

1. Generalized elimination of the global translation from explicitly correlated Gaussian functions

   A. Muolo, E. Mátyus, and M. Reiher

   J. Chem. Phys., 2018

   Bib

   @article{Muolo2018a,
     author = {Muolo, A. and M\'atyus, E. and Reiher, M.},
     title = {Generalized elimination of the global translation from explicitly correlated Gaussian functions},
     journal = {J.\,Chem.\,Phys.},
     volume = {148},
     number = {8},
     pages = {084112},
     year = {2018},
     doi = {10.1063/1.5009465}
   }

2. Explicitly correlated Gaussian functions with shifted-center and projection techniques in pre-Born–Oppenheimer calculations

   A. Muolo, E. Mátyus, and M. Reiher

   J. Chem. Phys., 2018

   Bib

   @article{Muolo2018b,
     author = {Muolo, A. and M\'atyus, E. and Reiher, M.},
     title = {Explicitly correlated Gaussian functions with shifted-center and projection techniques in pre-Born–Oppenheimer calculations},
     journal = {J.\,Chem.\,Phys.},
     volume = {149},
     number = {18},
     pages = {184105},
     year = {2018},
     doi = {10.1063/1.5050462}
   }

3. Explicitly Correlated Gaussians and the Quantum Few-Body Problem

   A. Muolo

   Phd Thesis, 2018

   Bib

   @article{Muolo2018Thesis,
     author = {Muolo, A.},
     title = {Explicitly Correlated Gaussians and the Quantum Few-Body Problem},
     journal = {Phd Thesis},
     year = {2018}
   }

2017

2016

1. New Approaches for ab initio Calculations of Molecules with Strong Electron Correlation

   Stefan Knecht, Erik Donovan Hedegård, Sebastian Keller, and 5 more authors

   CHIMIA, 2016

2015

1. Communication: Relation of centroid molecular dynamics and ring-polymer molecular dynamics to exact quantum dynamics

   Timothy J. H. Hele, Michael J. Willatt, Andrea Muolo, and 1 more author

   J. Chem. Phys., 2015
2. Boltzmann-conserving classical dynamics in quantum time-correlation functions: “Matsubara dynamics”

   Timothy J. H. Hele, Michael J. Willatt, Andrea Muolo, and 1 more author

   J. Chem. Phys., 2015