Publications

2024

• Principal deuterium Hugoniot via quantum Monte Carlo and \Delta -learning

  G. Tenti, K. Nakano, A. Tirelli, S. Sorella, M. Casula

  Phys. Rev. B 110, L041107 (2024)

• Beyond Single-Reference Fixed-Node Approximation in Ab Initio Diffusion Monte Carlo Using

  Antisymmetrized Geminal Power Applied to Systems with Hundreds of Electrons

  K. Nakano, S. Sorella, D. Alfè, and A. Zen

  J. Chem. Theory Comput. 20, 4591-4604 (2024)

• Efficient calculation of unbiased atomic forces in ab initio variational Monte Carlo

  K. Nakano, M. Casula, and G. Tenti

  Phys. Rev. B 109, 205151 (2024)

• Quantum symmetrization transition in superconducting sulfur hydride from quantum Monte Carlo

  and path integral molecular dynamics

  R. Taureau, M. Cherubini, T. Morresi, and M. Casula

  Npj Comput. Mater. 10, 56 (2024)

2023

• TurboGenius: Python suite for high-throughput calculations of ab initio quantum Monte Carlo methods

  K. Nakano, O. Kohulák, A. Raghav, M. Casula, and S. Sorella

  J. Chem. Phys. 159, 224801 (2023)
• Thermal dependence of the hydrated proton and optimal proton transfer in the protonated water hexamer

  F. Mouhat, M. Peria, T. Morresi, R. Vuilleumier, A. M. Saitta, M. Casula

  Nat. Comm. 14, 6930 (2023)

• Toward Chemical Accuracy Using the Jastrow Correlated Antisymmetrized Geminal Power Ansatz,

  A. Raghav, R. Maezono, K. Hongo, S. Sorella, and K. Nakano

  J. Chem. Theory Comput. 19, 2222-2229 (2023)

• Quantum phase diagram of high-pressure hydrogen,

  L. Monacelli, M. Casula, K. Nakano, S. Sorella, and F. Mauri

  Nat. Phys. 19, 845–850 (2023)

2022

• High-pressure hydrogen by machine learning and quantum Monte Carlo,

  A. Tirelli, G. Tenti, K. Nakano, and S. Sorella,

  Phys. Rev. B 106, L041105 (2022).

• Space-warp coordinate transformation for efficient ionic force calculations in quantum Monte Carlo,

  K. Nakano, A. Raghav, and S. Sorella,

  J. Chem. Phys. 156, 034101 (2022).

2021

• Atomic forces by quantum Monte Carlo: Application to phonon dispersion calculations,

  K. Nakano, T. Morresi, M. Casula, R. Maezono, and S. Sorella,

  Phys. Rev. B 103, L121110 (2021).

  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),

  Phys. Rev. X 10, 031058 (2020).

• The nature of the chemical bond in the dicarbon molecule,

  C. Genovese and S. Sorella,

  J. Chem. Phys. 153, 164301 (2020).

• General correlated geminal ansatz for electronic structure calculations: exploiting Pfaffians in place of determinants,

  C. Genovese, T. Shirakawa, K. Nakano, and S. Sorella,

  J. Chem. Theory Comput. 16, 6114-6131 (2020).

• 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,

  J. Chem. Phys. 152, 204121 (2020).

• Speeding up ab initio diffusion Monte Carlo simulations by a smart lattice regularization,

  K. Nakano, R. Maezono, and S. Sorella,

  Phys. Rev. B 101, 155106 (2020).

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,

  J. Chem. Phys. 151, 134105 (2019).

• Assessing the accuracy of the Jastrow antisymmetrized geminal power in the \rm{H}_{4} model system,

  C. Genovese, A. Meninno, and S. Sorella,

  J. Chem. Phys. 150, 084102 (2019).

• 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,

  Phys. Rev. Materials 3, 063603 (2019).

• All-Electron Quantum Monte Carlo with Jastrow Single Determinant Ansatz: Application to the Sodium Dimer,

  K. Nakano, R. Maezono, and S. Sorella,

  J. Chem. Theory Comput. 15, 4044–4055 (2019).

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,

  Phys. Rev. Lett. 121, 066402 (2018).

• Fate of the open-shell singlet ground state in the experimentally accessible acenes: A quantum Monte Carlo study,

  N. Dupuy, and M. Casula,

  J. Chem. Phys. 148, 134112 (2018).

• Angle-resolved photoemission spectroscopy from first-principles quantum Monte Carlo,

  M. Barborini, S. Sorella, M. Rontani, and S. Corni,

  J. Chem. Phys. 149, 154102 (2018).

• Phase diagram of hydrogen and a hydrogen-helium mixture at planetary conditions by Quantum Monte Carlo simulations,

  G. Mazzola, R. Helled, and S. Sorella,

  Phys. Rev. Lett. 120, 025701 (2018).

2017

• Theoretical S_{1} \leftarrow S_{0} Absorption Energies of the Anionic Forms of Oxyluciferin by Variational Monte Carlo and Many-Body Green’s Function Theory,

  E. Coccia, D. Varsano, and L. Guidoni,

  J. Chem. Theory Comput. 13, 4357–4367 (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,

  J. Chem. Theory Comput. 13, 2400–2417 (2017).

• Carbon nanotubes as excitonic insulators,

  D. Varsano, S. Sorella, D. Sangalli, M. Barborini, S. Corni, E. Molinari, and M. Rontani,

  Nat. Commun. 8, 1461 (2017).

• 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,

  Phys. Rev. X 7, 031059 (2017).

• Accelerating ab initio molecular dynamics and probing the weak dispersive forces in dense liquid hydrogen,

  G. Mazzola, and S. Sorella,

  Phys. Rev. Lett. 118, 015703 (2017).

• Quantum Monte Carlo approaches for correlated systems

  F. Becca, and S. Sorella,

  Cambridge University Press (2017).

2016

• Role of electron correlation along the water splitting reaction

  S. Chu, E. Coccia, M. Barborini, and L. Guidoni,

  J. Chem. Theory Comput. 12, 5803–5810 (2016).

• Geometries of low spin states of multi-centre transition metal complexes through extended broken symmetry variational Monte Carlo,

  M. Barborini, and L. Guidoni,

  J. Chem. Phys. 145, 124107 (2016).

• 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,

  Phys. Rev. B 93, 241118 (2016).

• Toward accurate adsorption energetics on clay surfaces,

  A. Zen, L. Roch, S. Cox, X. Hu, S. Sorella, D. Alfe, and A. Michaelides,

  J. Phys. Chem. C 120, 26402–26413 (2016).

• 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,

  Phys. Rev. B 94, 035108 (2016).

• Correlation effects in scanning tunneling microscopy images of molecules revealed by quantum monte carlo,

  M. Barborini, S. Sorella, M. Rontani, and S. Corni,

  J. Chem. Theory Comput. 12, 5339–5349 (2016).

• Exact special twist method for quantum Monte Carlo simulations,

  M. Dagrada, S. Karakuzu, V. Vildosola, M. Casula, and S. Sorella,

  Phys. Rev. B 94, 245108 (2016).

2015

• Ground state geometries of polyacetylene chains from many-particle quantum mechanics,

  M. Barborini, and L. Guidoni,

  J. Chem. Theory Comput. 11, 4109–4118 (2015).

• \pi-conjugation in trans-1,3-butadiene: static and dynamical electronic correlations described through Quantum Monte Carlo,

  M. Barborini, and L. Guidoni,

  J. Chem. Theory Comput. 11, 508–517 (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,

  J. Chem. Theory Comput. 11, 5696–5704 (2015).

• 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,

  J. Chem. Theory Comput. 11, 992–1005 (2015).

• Ab initio molecular dynamics with quantum Monte Carlo,

  Y. Luo, and S. Sorella,

  Front. Mater. 2, 29 (2015).

• 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,

  J. Chem. Phys. 142, 214109 (2015).

• Electronic origin of the volume collapse in cerium,

  N. Devaux, M. Casula, F. Decremps, and S. Sorella,

  Phys. Rev. B 91, 081101 (2015).

• 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).

• Distinct metallization and atomization transitions in dense liquid hydrogen,

  G. Mazzola, and S. Sorella,

  Phys. Rev. Lett. 114, 105701 (2015).

• Ab initio molecular dynamics simulation of liquid water by quantum Monte Carlo,

  A. Zen, Y. Luo, G. Mazzola, L. Guidoni, and S. Sorella,

  J. Chem. Phys. 142, 144111 (2015).

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,

  J. Chem. Theory Comput. 10, 501–506 (2014).

• Quantum Monte Carlo study of the protonated water dimer,

  M. Dagrada, M. Casula, A. Saitta, S. Sorella, and F. Mauri,

  J. Chem. Theory Comput. 10, 1980–1993 (2014).

• Unexpectedly high pressure for molecular dissociation in liquid hydrogen by electronic simulation,

  G. Mazzola, S. Yunoki, and S. Sorella,

  Nat. Commun. 5, 3487 (2014).

• 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,

  J. Chem. Phys. 141, 194112 (2014).

• Properties of reactive oxygen species by quantum Monte Carlo,

  A. Zen, B. Trout, and L. Guidoni,

  J. Chem. Phys. 141, 014305 (2014).

• 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,

  J. Chem. Theory Comput. 10, 1048–1061 (2014).

2013

• Protein field effect on the dark state of 11-cis retinal in rhodopsin by quantum Monte Carlo/molecular mechanics,

  E. Coccia, D. Varsano, and L. Guidoni,

  J. Chem. Theory Comput. 9, 8–12 (2013).

• Improper s-wave symmetry of the electronic pairing in iron-based superconductors by first-principles calculations,

  M. Casula, and S. Sorella,

  Phys. Rev. B 88, 155125 (2013).

• 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,

  J. Chem. Theory Comput. 9, 4332–4350 (2013).

2012

• Optimized Structure and Vibrational Properties by Error Affected Potential Energy Surfaces,

  A. Zen, D. Zhelyazov, and L. Guidoni,

  J. Chem. Theory Comput. 8, 4204–4215 (2012).

• Quantum Monte Carlo study of the retinal minimal model \rm{C}_{5}\rm{H}_{6}\rm{NH}_{2}^{+},

  E. Coccia, and L. Guidoni,

  J. Comput. Chem. 33, 2332–2339 (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,

  J. Chem. Phys. 137, 224309 (2012).

• Molecular electrical properties from quantum Monte Carlo calculations: Application to ethyne,

  E. Coccia, O. Chernomor, M. Barborini, S. Sorella, and L. Guidoni,

  J. Chem. Theory Comput. 8, 1952–1962 (2012).

• Structural optimization by Quantum Monte Carlo: investigating the low-lying excited states of ethylene,

  M. Barborini, S. Sorella, and L. Guidoni,

  J. Chem. Theory Comput. 8, 1260–1269 (2012).

• Finite-temperature electronic simulations without the Born-Oppenheimer constraint,

  G. Mazzola, A. Zen, and S. Sorella,

  J. Chem. Phys. 137, 134112 (2012).

2011

• Strong electronic correlation in the hydrogen chain: A variational Monte Carlo study,

  L. Stella, C. Attaccalite, S. Sorella, and A. Rubio,

  Phys. Rev. B 84, 245117 (2011).

• 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,

  Phys. Rev. B 83, 075119 (2011).

• Fate of the Resonating Valence Bond in Graphene,

  M. Marchi, S. Azadi, and S. Sorella,

  Phys. Rev. Lett. 107, 086807 (2011).

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,

  J. Chem. Phys. 132, 154113 (2010).

• Systematically convergent method for accurate total energy calculations with localized atomic orbitals,

  S. Azadi, C. Cavazzoni, and S. Sorella,

  Phys. Rev. B 82, 125112 (2010).

• Algorithmic differentiation and the calculation of forces by quantum Monte Carlo,

  S. Sorella, and L. Capriotti,

  J. Chem. Phys. 133, 234111 (2010).

2009

• Resonating-valence-bond ground state of lithium nanoclusters,

  D. Nissenbaum, L. Spanu, C. Attaccalite, B. Barbiellini, and A. Bansil,

  Phys. Rev. B 79, 035416 (2009).

• Nature and Strength of Interlayer Binding in Graphite,

  L. Spanu, S. Sorella, and G. Galli,

  Phys. Rev. Lett. 103, 196401 (2009).

• A consistent description of the iron dimer spectrum with a correlated single-determinant wave function,

  M. Casula, M. Marchi, S. Azadi, and S. Sorella,

  Chem. Phys. Lett. 477, 255–258 (2009).

• Resonating valence bond wave function with molecular orbitals: Application to first-row molecules,

  M. Marchi, S. Azadi, M. Casula, and S. Sorella,

  J. Chem. Phys. 131, 154116 (2009).

2008

• Dissecting the hydrogen bond: a quantum Monte Carlo approach

  F. Sterpone, L. Spanu, L. Ferraro, S. Sorella, and L. Guidoni,

  J. Chem. Theory Comput. 4, 1428–1434 (2008).

• Molecular hydrogen adsorbed on benzene: Insights from a quantum Monte Carlo study,

  T. Beaudet, M. Casula, J. Kim, S. Sorella, and R. Martin,

  J. Chem. Phys. 129, 164711 (2008).

• Stable liquid hydrogen at high pressure by a novel ab initio molecular-dynamics calculation,

  C. Attaccalite, and S. Sorella,

  Phys. Rev. Lett. 100, 114501 (2008).

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,

  Phys. Rev. Lett. 98, 110201 (2007).

• Weak binding between two aromatic rings: Feeling the van der Waals attraction by quantum Monte Carlo methods,

  S. Sorella, M. Casula, and D. Rocca,

  J. Chem. Phys. 127, 014105 (2007).

2006

• Beyond the locality approximation in the standard diffusion Monte Carlo method

  M. Casula,

  Phys. Rev. B 74, 161102 (2006).

2005

• Resonating valence bond wave function: from lattice models to realistic systems

  M. Casula, S. Yunoki, C. Attaccalite, and S. Sorella,

  Comput. Phys. Commun. 169, 386–393 (2005).

• Diffusion Monte Carlo method with lattice regularization

  M. Casula, C. Filippi, and S. Sorella,

  Phys. Rev. Lett. 95, 1–5 (2005).

• Wave function optimization in the variational Monte Carlo method,

  S. Sorella,

  Phys. Rev. B 71, 241103 (2005).

2004

• Correlated geminal wave function for molecules: An efficient resonating valence bond approach,

  M. Casula, C. Attaccalite, and S. Sorella,

  J. Chem. Phys. 121, 7110–7126 (2004).

2003

• Geminal wave functions with Jastrow correlation: A first application to atoms,

  M. Casula, and S. Sorella,

  J. Chem. Phys. 119, 6500–6511 (2003).