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Publication List

  1. High-pressure II-III phase transition in solid hydrogen: new insights from state-of-the-art ab initio calculations,
    M. Hellgren, D. Contant, T. Pitts and M. Casula,
    Physical Review Research 4, L042009 (2022);

  2. Hydrogen phase-IV characterization by full account of quantum anharmonicity,
    T. Morresi, R. Vuilleumier and M. Casula,
    Physical Review B 106, 054109 (2022);

  3. Quantum Rényi entropy by optimal thermodynamic integration paths,
    M. Srdinšek, M. Casula, and R. Vuilleumier,
    Physical Review Research 4, L032002 (2022);

  4. Ground-state properties of the narrowest zigzag graphene nanoribbon from quantum Monte Carlo and comparison with density functional theory,
    R. Meena, G. Li, and M. Casula,
    The Journal of Chemical Physics 156, 084112 (2022);

  5. Optical conductivity signatures of open Dirac nodal lines,
    D. Santos-Cottin, M. Casula, L. de' Medici, F. Le Mardelé, J. Wyzula, M. Orlita, Y. Klein, A. Gauzzi, A. Akrap, and R. P. S. M Lobo,
    Physical Review B 104, L201115 (2021);

  6. Photoinduced Dirac-cone flattening in BaNiS2,
    N. Nikolaj Bittner, D. Golež, M. Casula, and Ph. Werner,
    Physical Review B 104, 115138 (2021);

  7. Moving Dirac cones by chemical substitution,
    N. Nilforoushan, M. Casula, A. Amaricci, M. Caputo, J. Caillaux, L. Khalil, E. Papalazarou, P. Simon, L. Perfetti, I. Vobornik, P. K. Das, J. Fujii, D. Santos-Cottin, Y. Klein, M. Fabrizio, A. Gauzzi, and M. Marsi,
    Proceedings of the National Academy of Sciences 118 (33), e2108617118 (2021);

  8. Accurate modeling of FeSe with screened Fock exchange and Hund’s metal correlations,
    Tommaso Gorni, Pablo Villar Arribi, Michele Casula, and Luca de’ Medici,
    Physical Review B 104, 014507 (2021);

  9. Probing anharmonic phonons by quantum correlators: A path integral approach,
    Tommaso Morresi, Lorenzo Paulatto, Rodolphe Vuilleumier, and Michele Casula
    J. Chem. Phys. 154, 224108 (2021).

  10. Atomic forces by quantum Monte Carlo: Application to phonon dispersion calculations,
    Kousuke Nakano, Tommaso Morresi, Michele Casula, Ryo Maezono, and Sandro Sorella
    Physical Review B 103, L121110 (2021).

  11. Photoinduced renormalization and electronic screening of quasi-two-dimensional Dirac states in BaNiS2,
    N. Nilforoushan, M. Casula, M. Caputo, E. Papalazarou, J. Caillaux, Z. Chen, L. Perfetti, A. Amaricci, D. Santos-Cottin, Y. Klein, A. Gauzzi, and M. Marsi
    Physical Review Research 2, 043397 (2020).

  12. TurboRVB: A many-body toolkit for ab initio electronic simulations by quantum Monte Carlo,
    Kosuke Nakano et al.
    The Journal of Chemical Physics 152, 204121 (2020).

  13. Epsilon iron as a spin-smectic state,
    Blair W. Lebert, Tommaso Gorni, Michele Casula et al.
    Proceedings of the National Academy of Sciences 116 (41), 20280 (2019).

  14. High-pressure structure and electronic properties of YbD2 to 34 GPa,
    S. Klotz, M. Casula, K. Komatsu, S. Machida, and T. Hattori
    Physical Review B 100, 020101 (2019).

  15. van der Waals forces stabilize low-energy polymorphism in B2O3: Implications for the crystallization anomaly,
    G. Ferlat, M. Hellgren, F.X. Coudert, H. Hay, F. Mauri, and M. Casula
    Physical Review Materials 3, 063603 (2019).

  16. Linear behavior of the optical conductivity and incoherent charge transport in BaCoS2,
    D. Santos-Cottin, Y. Klein, Ph. Werner, T. Miyake, L. de' Medici, A. Gauzzi, R. P. S. M. Lobo, and M. Casula
    Physical Review Materials 2, 105001 (2018).

  17. Comparison of local density functionals based on electron gas and finite systems,
    M. T. Entwistle, M. Casula, and R. W. Godby
    Physical Review B 97, 235143 (2018).

  18. QMCPACK: an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids,
    Jeongnim Kim, Andrew D. Baczewski, Todd D. Beaudet, Anouar Benali, M. Chandler Bennett, Mark A. Berrill, Nick S. Blunt, Edgar Josué Landinez Borda, Michele Casula, David M. Ceperley, Simone Chiesa, Bryan K. Clark, Raymond C. Clay III, Kris T. Delaney, Mark Dewing, Kenneth P. Esler, Hongxia Hao, Olle Heinonen, Paul R. C. Kent, Jaron T. Krogel, Ilkka Kylänpää, Ying Wai Li, M. Graham Lopez, Ye Luo, Fionn D. Malone, Richard M. Martin, Amrita Mathuriya, Jeremy McMinis, Cody A. Melton, Lubos Mitas, Miguel A. Morales, Eric Neuscamman, William D. Parker, Sergio D. Pineda Flores, Nichols A. Romero, Brenda M. Rubenstein, Jacqueline A. R. Shea, Hyeondeok Shin, Luke Shulenburger, Andreas F. Tillack, Joshua P. Townsend , Norm M. Tubman, Brett Van Der Goetz, Jordan E. Vincent, D. ChangMo Yang, Yubo Yang, Shuai Zhang, and Luning Zhao
    Journal of Physics: Condensed Matter 30, 195901 (2018).

  19. Fate of the open-shell singlet ground state in the experimentally accessible acenes: A quantum Monte Carlo study,
    Nicolas Dupuy, and Michele Casula
    The Journal of Chemical Physics 148, 134112 (2018).

  20. Importance of nonlocal electron correlation in the BaNiS2 semimetal from quantum oscillations studies,
    Yannick Klein, Michele Casula, David Santos-Cottin, Alain Audouard, David Vignolles, Gwendal Fève, Vincent Freulon, Bernard Plaçais, Marine Verseils, Hancheng Yang, Lorenzo Paulatto, and Andrea Gauzzi
    Physical Review B 97, 075140 (2018).

  21. Fully Quantum Description of the Zundel Ion: Combining Variational Quantum Monte Carlo with Path Integral Langevin Dynamics,
    Félix Mouhat, Sandro Sorella, Rodolphe Vuilleumier, Antonino Marco Saitta, and Michele Casula
    Journal of Chemical Theory and Computation 13, 2400 (2017).

  22. Exact special twist method for quantum Monte Carlo simulations,
    Mario Dagrada, Seher Karakuzu, Verónica Laura Vildosola, Michele Casula, and Sandro Sorella
    Physical Review B 94, 245108 (2016).

  23. Competing collinear magnetic structures in superconducting FeSe by first- principles quantum Monte Carlo calculations,
    Brian Busemeyer, Mario Dagrada, Sandro Sorella, Michele Casula, and Lucas K. Wagner
    Physical Review B 94, 035198 (2016).

  24. Dynamical screening in correlated electron systems: from lattice models to realistic materials,
    Philipp Werner, and Michele Casula
    Journal of physics: Condensed Matter 28, 383001 (2016).

  25. Rashba coupling amplification by a staggered crystal field,
    David Santos-Cottin, Michele Casula, Gabriel Lantz, Yannick Klein, Luca Petaccia, Patrick Le Févre, François Bertran, Evangelos Papalazarou, Marino Marsi, and Andrea Gauzzi
    Nature Communications 7, 11258 (2016).

  26. Anomalous metallic state in quasi-2D BaNiS2,
    David Santos-Cottin, Andrea Gauzzi, Marine Verseils, Benoit Baptiste, Gwendal Feve, Vincent Freulon, Bernard Plaçais, Michele Casula, and Yannick Klein
    Phys. Rev. B 93, 125120 (2016).

  27. Polyamorphism of a Ce-based bulk metallic glass by high-pressure and hightemperature density measurements,
    F. Decremps, G. Morard, G. Garbarino, and M. Casula
    Phys. Rev. B 93, 054209 (2016).

  28. Geminal embedding scheme for optimal atomic basis set construction in correlated calculations,
    S. Sorella, N. Devaux, M. Dagrada, G. Mazzola, and M. Casula
    J. Chem. Phys. 143, 244112 (2015).

  29. Dispersion effects in SiO2 polymorphs: An ab initio study,
    H. Hay, G. Ferlat, M. Casula, A. P. Seitsonen, and F. Mauri
    Phys. Rev. B 92, 144111 (2015).

  30. 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, Samira Bouaouli, Francesco Mauri, Sandro Sorella, and Michele Casula
    J. Chem. Phys. 142, 214109 (2015).

  31. Electronic origin of the volume collapse in Cerium,
    N. Devaux, M. Casula, F. Decremps, S. Sorella
    Phys. Rev. B 91, 081101(R) (2015).

  32. Dynamical correlations and screened exchange on the experimental bench: spectral properties of the cobalt pnictide BaCo2As2,
    Ambroise van Roekeghem, Thomas Ayral, Jan M. Tomczak, Michele Casula, Nan Xu, Hong Ding, Michel Ferrero, Olivier Parcollet, Hong Jiang, Silke Biermann
    Phys. Rev. Lett. 113, 266403 (2014).

  33. Asymmetry in band widening and quasiparticle lifetimes in SrVO3: Competition between screened exchange and local correlations from combined GW and dynamical mean-field theory GW + DMFT,
    Jan M. Tomczak, M. Casula, T. Miyake, and S. Biermann
    Phys. Rev. B 90, 165138 (2014).

  34. Downfolding electron-phonon Hamiltonians from ab initio calculations: Application to K3picene,
    Gianluca Giovannetti, Michele Casula, Philipp Werner, Francesco Mauri, and Massimo Capone
    Phys. Rev. B 90, 115435 (2014).

  35. Quantum Monte Carlo Study of the Protonated Water Dimer,
    Mario Dagrada, Michele Casula, Antonino M. Saitta, Sandro Sorella, and Francesco Mauri
    J. Chem. Theory Comp. 10, 1980 (2014).

  36. Improper s-wave symmetry of the electronic pairing in iron-based superconductors by first-principles calculations,
    Michele Casula, Sandro Sorella
    Phys. Rev. B 88, 155125 (2013).

  37. Large Temperature Dependence of the Number of Carriers in Co-Doped BaFe2As2,
    V. Brouet, Ping-Hui Lin, Y. Texier, J. Bobroff, A. Taleb-Ibrahimi, P. Le Fèvre, F. Bertran, M. Casula, P. Werner, S. Biermann, F. Rullier-Albenque, A. Forget, and D. Colson
    Phys. Rev. Lett. 110, 167002 (2013).

  38. Combined GW and dynamical mean field theory: Dynamical screening effects in transition metal oxides,
    Jan M. Tomczak, Michele Casula, Takashi Miyake, Ferdi Aryasetiawan, Silke Biermann
    Europhysics Letters 100, 67001 (2012).

  39. Low-Energy Models for Correlated Materials: Bandwidth Renormalization from Coulombic Screening,
    M. Casula, Ph. Werner, L. Vaugier, F. Aryasetiawan, T. Miyake, A. J. Millis, and S. Biermann
    Phys. Rev. Lett. 109, 126408 (2012).

  40. Local and nonlocal electron-phonon couplings in K3 picene and the effect of metallic screening,
    Michele Casula, Matteo Calandra, and Francesco Mauri
    Phys. Rev. B 86, 075445 (2012).

  41. Satellites and large doping and temperature dependence of electronic properties in hole-doped BaFe2As2,
    Philipp Werner, Michele Casula, Takashi Miyake, Ferdi Aryasetiawan, Andrew J. Millis, and Silke Biermann
    Nature Physics 8, 331 (2012).

  42. Dynamical screening effects in correlated materials: Plasmon satellites and spectral weight transfers from a Green's function ansatz to extended dynamical mean field theory,
    Michele Casula, Alexey Rubtsov, and Silke Biermann
    Physical Review B 85, 035115 (2012).

  43. Intercalant and Intermolecular Phonon Assisted Superconductivity in K-Doped Picene,
    Michele Casula, Matteo Calandra, Gianni Profeta, and Francesco Mauri
    Physical Review Letters 107, 137006 (2011).

  44. Density functional theory beyond the linear regime: Validating adiabatic LDA,
    N. Helbig, J.I. Fuks, M. Casula, M.J. Verstraete, M.A.L. Marques, I.V. Tokatly, A. Rubio,
    Physical Review A 83, 032503 (2011).

  45. Ab-initio calculations for the beta-tin diamond transition in Silicon: comparing theories with experiments,
    Sandro Sorella, Michele Casula, Leonardo Spanu, Andrea Dal Corso
    Physical Review B 83, 075119 (2011).

  46. Size-consistent variational approaches to non-local pseudopotentials: standard and lattice regularized diffusion Monte Carlo methods revisited,
    M. Casula, S. Moroni, C. Filippi, S. Sorella,
    Journal of Chemical Physics 132, 154113 (2010).

  47. Hexatic and Mesoscopic Phases in a 2D Quantum Coulomb System,
    B. Clark, M. Casula, D. M. Ceperley,
    Physical Review Letters 103, 055701 (2009).

  48. Resonating Valence Bond wave function with molecular orbitals: application to first-row molecules,
    M. Marchi, S. Azadi, M. Casula, S. Sorella,
    Journal of Chemical Physics 131, 154116 (2009).

  49. A consistent description of the iron dimer spectrum with a correlated single-determinant wave function,
    M. Casula, M. Marchi, S. Azadi, S. Sorella
    Chemical Physics Letters 477, Issues 4-6, 255 (2009).

  50. Spin resolved energy parametrization of a quasi-one-dimensional electron gas,
    L. Shulenburger, M. Casula, G. Senatore, R. M. Martin,
    Journal of Physics A, Mathematical and theoretical 42, Issue 21, 214021 (2009).

  51. Quantum Monte Carlo study of one dimensional trapped fermions with attractive contact interactions,
    M. Casula, D. M. Ceperley, Erich J. Mueller,
    Physical Review A 78, 033607 (2008).

  52. Molecular hydrogen adsorbed on benzene: insights from a quantum Monte Carlo study,
    Todd D. Beaudet, Michele Casula, Jeongnim Kim, Sandro Sorella, Richard M. Martin,
    Journal of Chemical Physics 129, 164711 (2008).

  53. Correlation effects in quasi one dimensional electron wires,
    L. Shulenburger, M. Casula, G. Senatore, R. M. Martin,
    Physical Review B 78, 165303 (2008).

  54. Weak binding between two aromatic rings: feeling the van der Waals attraction by quantum Monte Carlo methods,
    S. Sorella, M. Casula, and D. Rocca,
    Journal of Chemical Physics 127, 014105 (2007).

  55. Ground state properties of the one-dimensional Coulomb gas using the lattice regularized diffusion Monte Carlo method,
    M. Casula, S. Sorella, and G. Senatore,
    Physical Review B 74, 245427 (2006).

  56. Beyond the locality approximation in the standard diffusion Monte Carlo method,
    M. Casula,
    Physical Review B 74, 161102(R) (2006).

  57. Charge and spin correlation of a one dimensional electron gas on the continuum,
    M. Casula and G. Senatore,
    ChemPhysChem Volume 6, Issue 9, 1902 (2005).

  58. Diffusion Monte Carlo method with lattice regularization,
    M. Casula, C. Filippi, S. Sorella,
    Physical Review Letters 95, 100201 (2005).

  59. Resonating Valence Bond Wave Function: from lattice models to realistic systems,
    M. Casula, S. Yunoki, C. Attaccalite, S. Sorella,
    Computer Physics Communications 169, Issue 1, 386 (2005).

  60. Correlated geminal wave function for molecules: an efficient resonating valence bond approach,
    M. Casula, C. Attaccalite and S. Sorella,
    Journal of Chemical Physics 121, 7110 (2004).

  61. Geminal wave function with Jastrow correlation: a first application to atoms,
    M. Casula, and S. Sorella,
    Journal of Chemical Physics 119, 6500 (2003).


Last update 18/10/2022, Paris, France