Publications

Under review

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

C. Genovese, T. Shirakawa, K. Nakano, and S. Sorella arXiv 2002.03347 [physics.chem-ph] (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. Chan, N. Chepiga, P. Helms, C. Jimenez-Hoyos, and A. Millis arXiv 1911.01618 [cond-mat.str-el] (2019).
  • The nature of the quadruple chemical bond in the dicarbon molecule

C. Genovese, T. Shirakawa, and S. Sorella arXiv 1911.09748 [physics.chem-ph] (2019).

2020

  • TurboRVB: a many-body toolkit for {it 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. Alf`{e} J. Chem. Phys. 151, 134105 (2019).
  • Assessing the accuracy of the Jastrow antisymmetrized geminal power in the 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 S1 $leftarrow$ S0 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. Alf`{e} Phys. Rev. B 93, 241118 (2016).
  • Toward accurate adsorption energetics on clay surfaces

A. Zen, L. Roch, S. Cox, X. Hu, S. Sorella, D. Alf`{e}, 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

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

  • Investigating disjoint non-Kekule diradicals with quantum Monte Carlo: The tetramethyleneethane molecule through the jastrow antisymmetrized geminal power wave function

  • 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 C$_5$H$_6$NH$_{2}^{+}$

  • 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 $ensuremath{beta}$-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

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

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).