Publications

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2021

  • Atomic forces by quantum Monte Carlo: Application to phonon dispersion calculations,
    K. Nakano, T. Morresi, M. Casula, R. Maezono, and S. Sorella,
    Selected as an Editors’ Suggestion

2020

  • Ground-state properties of the hydrogen chain: insulator-to-metal transition, dimerization, and magnetic phases,
    M. Motta, C. Genovese, F. Ma, Z. Cui, R. Sawaya, G.K. Chan, N. Chepiga, P. Helms, C. Jiménez-Hoyos, A.J. Millis, U. Ray, E. Ronca, H. Shi, S. Sorella, E.M. Stoudenmire, S.R. White, and S. Zhang (Simons Collaboration on the Many-Electron Problem),
  • TurboRVB: a many-body toolkit for ab-initio electronic simulations by quantum Monte Carlo,
    K. Nakano, C. Attaccalite, M. Barborini, L. Capriotti, M. Casula, E. Coccia, M. Dagrada, C. Genovese, Y. Luo, G. Mazzola, A. Zen, and S. Sorella,
  • Speeding up ab initio diffusion Monte Carlo simulations by a smart lattice regularization,
    K. Nakano, R. Maezono, and S. Sorella,

2019

  • A new scheme for fixed node diffusion quantum Monte Carlo with pseudopotentials: Improving reproducibility and reducing the trial-wave-function bias,
    A. Zen, J. Brandenburg, A. Michaelides, and D. Alfe,
  • van der Waals forces stabilize low-energy polymorphism in {\mathrm{B}}_{2}{\mathrm{O}}_{3}: Implications for the crystallization anomaly,
    G. Ferlat, M. Hellgren, F. Coudert, H. Hay, F. Mauri, and M. Casula,

2018

  • Correlation-Driven Dimerization and Topological Gap Opening in Isotropically Strained Graphene,
    S. Sorella, K. Seki, O. Brovko, T. Shirakawa, S. Miyakoshi, S. Yunoki, and E. Tosatti,
  • Fate of the open-shell singlet ground state in the experimentally accessible acenes: A quantum Monte Carlo study,
    N. Dupuy, and M. Casula,
  • Angle-resolved photoemission spectroscopy from first-principles quantum Monte Carlo,
    M. Barborini, S. Sorella, M. Rontani, and S. Corni,
  • Phase diagram of hydrogen and a hydrogen-helium mixture at planetary conditions by Quantum Monte Carlo simulations,
    G. Mazzola, R. Helled, and S. Sorella,

2017

  • Fully quantum description of the zundel ion: combining variational quantum Monte Carlo with path integral langevin dynamics,
    F. Mouhat, S. Sorella, R. Vuilleumier, A. Saitta, and M. Casula,
  • Carbon nanotubes as excitonic insulators,
    D. Varsano, S. Sorella, D. Sangalli, M. Barborini, S. Corni, E. Molinari, and M. Rontani,
  • Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods,
    M. Motta, D. Ceperley, G. Chan, J. Gomez, E. Gull, S. Guo, C. Jim’enez-Hoyos, T. Lan, J. Li, F. Ma, A. Millis, N. Prokof’ev, U. Ray, G. Scuseria, S. Sorella, E. Stoudenmire, Q. Sun, I. Tupitsyn, S. White, D. Zgid, and S. Zhang,

2016

  • Geometries of low spin states of multi-centre transition metal complexes through extended broken symmetry variational Monte Carlo,
    M. Barborini, and L. Guidoni,
  • Boosting the accuracy and speed of quantum Monte Carlo: Size consistency and time step,
    A. Zen, S. Sorella, M. Gillan, A. Michaelides, and D. Alfe,
  • Competing collinear magnetic structures in superconducting FeSe by first-principles quantum Monte Carlo calculations,
    B. Busemeyer, M. Dagrada, S. Sorella, M. Casula, and L. Wagner,
  • Exact special twist method for quantum Monte Carlo simulations,
    M. Dagrada, S. Karakuzu, V. Vildosola, M. Casula, and S. Sorella,

2015

  • Investigating disjoint non-Kekule diradicals with quantum Monte Carlo: The tetramethyleneethane molecule through the jastrow antisymmetrized geminal power wave function,
    M. Barborini, and E. Coccia,
  • Quantum Monte Carlo treatment of the charge transfer and diradical electronic character in a retinal chromophore minimal model,
    A. Zen, E. Coccia, S. Gozem, M. Olivucci, and L. Guidoni,
  • Vertical and adiabatic excitations in anthracene from quantum Monte Carlo: Constrained energy minimization for structural and electronic excited-state properties in the JAGP ansatz,
    N. Dupuy, S. Bouaouli, F. Mauri, S. Sorella, and M. Casula,
  • Geminal embedding scheme for optimal atomic basis set construction in correlated calculations,
    S. Sorella, N. Devaux, M. Dagrada, G. Mazzola, and M. Casula,
  • Ab initio molecular dynamics simulation of liquid water by quantum Monte Carlo,
    A. Zen, Y. Luo, G. Mazzola, L. Guidoni, and S. Sorella,

2014

  • Ab initio geometry and bright excitation of carotenoids: quantum Monte Carlo and many body green’s function theory calculations on peridinin,
    E. Coccia, D. Varsano, and L. Guidoni,
  • Unexpectedly high pressure for molecular dissociation in liquid hydrogen by electronic simulation,
    G. Mazzola, S. Yunoki, and S. Sorella,
  • Ab initio molecular dynamics with noisy forces: Validating the quantum Monte Carlo approach with benchmark calculations of molecular vibrational properties,
    Y. Luo, A. Zen, and S. Sorella,
  • Static and dynamical correlation in diradical molecules by quantum Monte Carlo using the Jastrow antisymmetrized geminal power ansatz,
    A. Zen, E. Coccia, Y. Luo, S. Sorella, and L. Guidoni,

2013

  • Improper s-wave symmetry of the electronic pairing in iron-based superconductors by first-principles calculations,
    M. Casula, and S. Sorella,
  • Molecular properties by Quantum Monte Carlo: an investigation on the role of the wave function ansatz and the basis set in the water molecule,
    A. Zen, Y. Luo, S. Sorella, and L. Guidoni,

2012

  • Reaction pathways by quantum Monte Carlo: Insight on the torsion barrier of 1,3-butadiene, and the conrotatory ring opening of cyclobutene,
    M. Barborini, and L. Guidoni,

2011

  • Strong electronic correlation in the hydrogen chain: A variational Monte Carlo study,
    L. Stella, C. Attaccalite, S. Sorella, and A. Rubio,
  • Ab initio calculations for the \beta-tin diamond transition in silicon: Comparing theories with experiments,
    S. Sorella, M. Casula, L. Spanu, and A. Dal Corso,

2010

  • Size-consistent variational approaches to nonlocal pseudopotentials: Standard and lattice regularized diffusion Monte Carlo methods revisited,
    M. Casula, S. Moroni, S. Sorella, and C. Filippi,
  • Systematically convergent method for accurate total energy calculations with localized atomic orbitals,
    S. Azadi, C. Cavazzoni, and S. Sorella,

2009

  • Resonating-valence-bond ground state of lithium nanoclusters,
    D. Nissenbaum, L. Spanu, C. Attaccalite, B. Barbiellini, and A. Bansil,
  • Resonating valence bond wave function with molecular orbitals: Application to first-row molecules,
    M. Marchi, S. Azadi, M. Casula, and S. Sorella,

2008

  • Molecular hydrogen adsorbed on benzene: Insights from a quantum Monte Carlo study,
    T. Beaudet, M. Casula, J. Kim, S. Sorella, and R. Martin,

2007

  • Alleviation of the Fermion-Sign Problem by Optimization of Many-Body Wave Functions,
    C. Umrigar, J. Toulouse, C. Filippi, S. Sorella, and R. Hennig,
  • Weak binding between two aromatic rings: Feeling the van der Waals attraction by quantum Monte Carlo methods,
    S. Sorella, M. Casula, and D. Rocca,

2006

2005

2004

2003