Menu
Computational Chemical Physics (CCP)
Computational Chemical Physics (CCP)
UTFacultiesTNWDept NEMResearchCCPPeopleAcademic staffProf. Claudia FilippiClaudia Filippi: Publications

Claudia Filippi: Publications

  1. R. Shinde, C. Filippi, A. Scemama, W. Jalby
    Shifting sands of hardware and software in exascale quantum mechanical simulations
    Nat. Rev. Phys. (2025). DOI: 10.1038/s42254-025-00823-7
  2. V. Blum, R. Asahi, J. Autschbach, C. Bannwarth, G. Bihlmayer, S. Blügel, L. A. Burns, T. D. Crawford, W. Dawson, W. A. de Jong, C. Draxl, C. Filippi, L. Genovese, P. Giannozzi, N. Govind, S. Hammes-Schiffer, J. R. Hammond, B. Hourahine, A. Jain, Y. Kanai
    Roadmap on methods and software for electronic structure based simulations in chemistry and materials
    Electron. Struct. 6, 042501 (2024). DOI: 0.1088/2516-1075/ad48ec
  3. E. Slootman, I. Poltavsky, R. Shinde, J. Cocomello, S. Moroni, A. Tkatchenko, C. Filippi
    J. Chem. Theory Comput. 20, 6020-6027 (2024). DOI: 0.1021/acs.jctc.4c00498
  4. V. P. Vysotskiy, C. Filippi, and U. Ryde
    Scalar Relativistic All-Electron and Pseudopotential Ab Initio Study of a Minimal Nitrogenase [Fe(SH)4H]− Model Employing Coupled-Cluster and Auxiliary-Field Quantum Monte Carlo Many-Body Methods
    J. Phys. Chem. A 128, 1358-1374 (2024). DOI: 10.1021/acs.jpca.3c05808
  5. E. Posenitskiy, V.G. Chilkuri, A. Ammar, M. Hapka, K. Pernal, R. L. Shinde, E. J. L. Borda, C. Filippi, K. Nakano, O Kohulák, S. Sorella, P. D. O. Castro, W. Jalby, P. López Ríos, A. Alavi, and A. Scemama
    TREXIO: A file format and library for quantum chemistry
    J. Chem. Phys. 158, 174801 (2023) DOI: 10.1063/5.0148161
  6. S. Shepard, R. L. Panades-Barrueta, S. Moroni, A. Scemama, and C. Filippi
    Double excitation energies from quantum Monte Carlo using state-specific energy optimization
    J. Chem. Theory Comput. 18, 11, 6722–6731(2022) DOI: 10.1021/acs.jctc.2c0076
  7. A. Cuzzocrea, S. Moroni, A. Scemama, and C. Filippi
    Reference excitation energies of increasingly large molecules: a QMC study of cyanine dyes
    J. Chem. Theory Comput. 18, 1089–1095 (2022) DOI: 0.1021/acs.jctc.1c01162
  8. J. van Rhijn, C. Filippi, S. de Palo, and S. Moroni
    Energy derivatives in real-space diffusion Monte Carlo
    J. Chem. Theory Comput. 18, 118-123 (2022) DOI: 10.1021/acs.jctc.1c00496
  9. M. Dash, S. Moroni, C. Filippi, and A. Scemama
    Tailoring CIPSI expansions for QMC calculations of electronic excitations: the case study of thiophene
    J. Chem. Theory Comput. 17 3426–3434 (2021) DOI: 10.1021/acs.jctc.1c00212
  10. A. Cuzzocrea, A. Scemama, W. J. Briels, S. Moroni, and C. Filippi
    Variational principles in quantum Monte Carlo: the troubled story of variance minimization
    J. Chem. Theory Comput. 16, 4203–4212 (2020). (2020). DOI: 10.1021/acs.jctc.0c00147
  11. J. Feldt and C. Filippi
    Excited-state calculations with quantum Monte Carlo
    in Excited states: Methods for quantum chemistry and dynamics
    edited by R. Lindh and L. Gonzalez (Wiley, 2020). arXiv:2002.03622
  12. R. Nifosì, B. Mennucci, and C. Filippi
    The key to the yellow-to-cyan tuning in the green fluorescent protein family is polarisation
    Phys. Chem. Chem. Phys. 21, 18988-18998 (2019). DOI: 10.1039/C9CP03722E
  13. M. Dash, J. Feldt, S. Moroni, A. Scemama, and C. Filippi
    Excited states with selected CI-QMC: chemically accurate excitation energies and geometries
    J. Chem. Theory Comput. 15, 4896-4906 (2019). DOI: 10.1021/acs.jctc.9b00476
  14. H. Zulfikri, M. A. J. Koenis, M. M. Lerch, M. Di Donato, W. Szymanski, C. Filippi, B. L. Feringa, and W. J. Buma
    Taming the complexity of donor–acceptor Stenhouse adducts: IR motion pictures of the complete switching pathway
    J. Am. Chem. Soc. 141, 7376–7384 (2019). DOI: 10.1021/jacs.9b00341
  15. M. Dash, S. Moroni, A. Scemama, and C. Filippi
    Perturbatively selected configuration-interaction wave functions for efficient geometry optimization in quantum Monte Carlo
    J. Chem. Theory Comput. 14, 4176–4182 (2018). DOI: 10.1021/acs.jctc.8b00393
  16. R. Putri, H. Zulfikri, J. Fredy, A. Juan Ruiz del Valle, P. Tananchayakul, J. Cornelissen, M. Koay, C. Filippi, and N. Katsonis
    Photo-programming allostery in the human serum albumin
    Bioconjug. Chem. 29, 2215–2224 (2018). DOI: 10.1021/acs.bioconjchem.8b00184
  17. R. Assaraf, S. Moroni, and C. Filippi
    Optimizing the energy with quantum Monte Carlo: A lower numerical scaling for Jastrow-Slater expansions
    J. Chem. Theory Comput. 13, 5273–5281 (2017). DOI: 10.1021/acs.jctc.7b00648
  18. R. Guareschi, O. Valsson, C. Curutchet, B. Mennucci, and C. Filippi
    Electrostatic versus resonance interactions in photoreceptor proteins: The case of rhodopsin
    J. Phys. Chem. Lett. 7, 4547 (2016). DOI: 10.1021/acs.jpclett.6b02043
  19. C. Filippi, R. Assaraf, and S. Moroni,
    Simple formalism for efficient derivatives and multi-determinant expansions in quantum Monte Carlo
    J. Chem. Phys. 144, 194105 (2016). DOI: 10.1063/1.4948778
  20. R. Guareschi, H. Zulfikri, C. Daday, F. M. Floris, C. Amovilli, B. Mennucci, and C. Filippi
    Introducing QMC/MMpol: Quantum Monte Carlo in polarizable force fields for excited states
    J. Chem. Theory Comput. 12, 1674 (2016). DOI: 10.1021/acs.jctc.6b00044
  21. H. Zulfikri, C. Amovilli, and C. Filippi
    Multiple-resonance local wave functions for accurate excited states in quantum Monte Carlo
    J. Chem. Theory Comput. 12, 1157 (2016). DOI: 10.1021/acs.jctc.5b01077
  22. C. Daday, C. Curutchet, A. Sinicropi, B. Mennucci, and C. Filippi
    Chromophore-protein coupling beyond non-polarizable models: Understanding absorption in green fluorescent protein
    J. Chem. Theory Comput. 11, 4825 (2015). DOI: 10.1021/acs.jctc.5b00650
  23. O. Valsson, C. Filippi, and M. E. Casida
    Regarding the use and misuse of retinal protonated Schiff base photochemistry as a test case for time-dependent density-functional theory
    J. Chem. Phys. 142, 144104 (2015). DOI: 10.1063/1.4916354
  24. R. Guareschi, F. M. Floris, C. Amovilli, and C. Filippi
    Solvent effects on excited-state structures: A quantum Monte Carlo and density functional study
    J. Chem. Theory Comput. 10, 5528 (2014). DOI: 10.1021/ct500723s
  25. S. Moroni, S. Saccani, and C. Filippi
    Practical schemes for accurate forces in quantum Monte Carlo
    J. Chem. Theory Comput. 10, 4823 (2014). DOI: 10.1021/ct500780r
  26. C. Daday, C. Konig, J. Neugebauer, and C. Filippi
    Wavefunction-in-density functional theory embedding for excited states: Which wavefunctions, which densities?
    ChemPhysChem 15, 3205 (2014). DOI: 10.1002/cphc.201402459
  27. F. M. Floris, C. Filippi, and C. Amovilli
    Electronic excitations in a dielectric continuum solvent with quantum Monte Carlo: Acrolein in water
    J. Chem. Phys. 140, 034109 (2014). DOI: 10.1063/1.4861429
  28. F. Fracchia, C. Filippi, and C. Amovilli
    Multi-level quantum Monte Carlo wave functions for complex reactions: The decomposition of dimethylnitrosamine
    J. Comput. Chem. 35, 30 (2014). DOI: 10.1002/jcc.23461
  29. R. Guareschi and C. Filippi
    Ground- and excited-state geometry optimization of small organic molecules with quantum Monte Carlo
    J. Chem. Theory Comput. 9, 5513 (2013). DOI: 10.1021/ct400876y
  30. F. Fracchia, C. Filippi, and C. Amovilli
    Barrier heights in quantum Monte Carlo with linear-scaling generalized-valence-bond wave functions
    J. Chem. Theory Comput. 9, 3453 (2013). DOI: 10.1021/ct400395u
  31. C. Daday, C. Konig, O. Valsson, J. Neugebauer, and C. Filippi
    State-specific embedding potentials for excitation-energy calculations
    J. Chem. Theory. Comput. 9, 2355 (2013). DOI: 10.1021/ct400086a
  32. O. Valsson, P. Campomanes, I. Tavernelli, U. Rothlisberger, and C. Filippi
    Rhodopsin absorption from first principles: Bypassing common pitfalls
    J. Chem. Theory Comput. 9, 2441 (2013). DOI: 10.1021/ct3010408
  33. S. Saccani, C. Filippi, and S. Moroni
    Minimum energy pathways via quantum Monte Carlo
    J. Chem. Phys. 138, 084109 (2013). DOI: 10.1063/1.4792717
  34. C. Daday, S. Smart, G. Booth, A. Alavi, and C. Filippi
    Full Configuration Interaction excitations of ethene and butadiene: Resolution of an ancient question
    J. Chem. Theory Comput. 8, 4441 (2012). DOI: 10.1021/ct300486d
  35. F. M. Floris, C. Filippi, and C. Amovilli
    A density functional and quantum Monte Carlo study of glutamic acid in vacuo and in a dielectric continuum medium
    J. Chem. Phys. 137, 075102 (2012). DOI: 10.1063/1.4746390
  36. O. Valsson, C. Angeli, and C. Filippi
    Excitation energies of retinal chromophores: Critical role of the structural model
    Phys. Chem. Chem. Phys. 14, 11015 (2012). DOI: 10.1039/C2CP41387F
  37. F. Fracchia, C. Filippi, and C. Amovilli
    Size-extensive wave functions for quantum Monte Carlo: A linear scaling generalized valence bond approach
    J. Chem. Theory Comput. 8, 1943 (2012). DOI: 10.1021/ct3001206
  38. O. Valsson and C. Filippi
    Gas-phase retinal spectroscopy: Temperature effects are but a mirage
    J. Phys. Chem. Lett. 3, 908 (2012). DOI: 10.1021/jz300183g
  39. C. Filippi, F. Buda, L. Guidoni, and A. Sinicropi
    Bathochormic shift in Green Fluorescent Protein: A puzzle for QM/MM approaches
    J. Chem. Theory Comput. 8, 112 (2012). DOI: 10.1021/ct200704k
  40. R. Send, O. Valsson, and C. Filippi
    Electronic excitations of simple cyanine dyes: Reconciling density functional and wave function methods
    J. Chem. Theory Comput. 7, 444 (2011). DOI: 10.1021/ct1006295
  41. M. Casula, S. Moroni, S. Sorella, and C. Filippi
    Size-consistent variational approaches to non-local pseudopotentials: Standard and lattice regularized diffusion Monte Carlo methods revisited
    J. Chem. Phys. 132, 154113 (2010). DOI: 10.1063/1.3380831
  42. O. Valsson and C. Filippi
    Photoisomerization of model retinal chromophores: Insight from quantum Monte Carlo and multiconfigurational perturbation theory
    J. Chem. Theory Comput. 6, 1275 (2010). DOI: 10.1021/ct900692y
  43. C. Filippi, M. Zaccheddu, and F. Buda
    Absorption spectrum of the Green Fluorescent Protein chromophore: A difficult case for ab initio methods?
    J. Chem. Theory Comput. 5, 2074 (2009). DOI: 10.1021/ct900227j
  44. C. Amovilli, C. Filippi, and F. M. Floris
    Quantum Monte Carlo formulation of volume polarization in dielectric continuum theory
    J. Chem. Phys. 129, 244106 (2008). DOI: 10.1063/1.3043804
  45. J. W. Lawson, C. W. Bauschlicher, J. Toulouse, C. Filippi, and C. J. Umrigar
    Quantum Monte Carlo study of the cooperative binding of NO2 to carbon nanotubes
    Chem. Phys. Lett. 466, 170 (2008). DOI: 10.1016/j.cplett.2008.10.066
  46. B. Santra, A. Michaelides, M. Fuchs, A. Tkatchenko, C. Filippi, and M. Scheffler
    On the accuracy of DFT exchange-correlation functionals for H bonds in small water clusters II: The water hexamer and van der Waals interactions
    J. Chem. Phys. 129, 194111 (2008). DOI: 10.1063/1.3012573
  47. M. Burkatzki, C. Filippi, and M. Dolg
    Energy-consistent small-core pseudopotentials for 3d-transition metals adapted to quantum Monte Carlo calculations
    J. Chem. Phys. 129, 164115 (2008). DOI: 10.1063/1.2987872
  48. E. Tapavicza, I. Tavernelli, U. Rothlisberger, C. Filippi, and M. E. Casida
    Mixed time-dependent density functional theory/classical trajectory surface hopping study of oxirane photochemistry
    J. Chem. Phys. 129, 124108 (2008). DOI: 10.1063/1.2978380
  49. M. Zaccheddu, C. Filippi, and F. Buda
    Anion-π and π-π interactions regulating the self-assembly of nitrate-triazine-triazine complexes
    J. Phys. Chem. A 112, 1627 (2008). DOI: 10.1021/jp711225x
  50. F. Cordova, L. J. Doriol, A. Ipatov, M. E. Casida, C. Filippi, and A. Vela
    Troubleshooting time-dependent density-functional theory for photochemical applications: Oxirane
    J. Chem. Phys. 127, 164111 (2007). DOI: 10.1063/1.2786997
  51. M. Burkatzki, C. Filippi, and M. Dolg
    Energy-adjusted pseudopotentials for quantum Monte Carlo calculations
    J. Chem. Phys. 126, 234105 (2007). DOI: 10.1063/1.2741534
  52. C. J. Umrigar, J. Toulouse, C. Filippi, S. Sorella, and R. G. Henning
    Alleviation of the Fermion-sign problem by optimization of many-body wave functions
    Phys. Rev. Lett. 98, 110201 (2007). DOI: 10.1103/PhysRevLett.98.110201
  53. C. Amovilli, C. Filippi, and F. M. Floris
    Coupling quantum Monte Carlo to a non-linear polarizable continuum model for spherical solutes
    J. Phys. Chem. B 110, 26225 (2006). DOI: 10.1021/jp066006d
  54. A. Scemama and C. Filippi
    A simple and efficient approach to the optimization of correlated wave functions
    Phys. Rev. B 73, 241101(R) (2006). DOI: 10.1103/PhysRevB.73.241101
  55. C. Filippi
    Quantum Monte Carlo methods for electronic structure problems
    in Computational Condensed Matter Physics
    edited by S. Blügel et al. (Schriften des Forschungszentrums Jülich GmbH, 2006)
  56. M. Casula, C. Filippi, and S. Sorella
    Diffusion Monte Carlo method with lattice regularization
    Phys. Rev. Lett. 95, 100201 (2005). DOI: 10.1103/PhysRevLett.95.100201
  57. C. J. Umrigar and C. Filippi
    Energy and variance optimization of many body wave functions
    Phys. Rev. Lett. 94, 150201 (2005). DOI: 10.1103/PhysRevLett.94.150201
  58. F. Schautz, F. Buda, and C. Filippi
    Excitations in photoactive molecules from quantum Monte Carlo
    J. Chem. Phys. 121, 5836 (2004). DOI: 10.1063/1.1777212
  59. F. Schautz and C. Filippi
    Optimized Jastrow-Slater wave functions for ground and excited states:
    Application to the lowest states of ethene
    J. Chem. Phys. 120, 10931 (2004) DOI: 10.1063/1.1752881
  60. C. Filippi, S. B. Healy, P. Kratzer, E. Pehlke and M. Scheffler
    Quantum Monte Carlo calculations of H2 dissociation on Si(001)
    Phys. Rev. Lett. 89, 166102 (2002). DOI: 10.1103/PhysRevLett.89.166102
  61. C. Filippi and C. J. Umrigar
    Interatomic forces and correlated sampling in quantum Monte Carlo
    in Recent Advances in Quantum Monte Carlo Methods, Vol. II, p. 12-29
    edited by W. A. Lester, S. M. Rothstein, and S. Tanaka (World Scientific, 2002)
  62. S. B. Healy, C. Filippi, P. Kratzer, E. Penev and M. Scheffler
    The role of electronic correlation in the Si(001) reconstruction: a quantum Monte Carlo study
    Phys. Rev. Lett. 87, 016105 (2001). DOI: 10.1103/PhysRevLett.87.016105
  63. D. Prendergast, M. Nolan, C. Filippi, S. Fahy and J. C. Greer
    Impact of electron-electron cusp on configuration interaction energies
    J. Chem. Phys. 112, 3523 (2001). DOI: 10.1063/1.1383585
  64. C. Filippi and C. J. Umrigar
    Correlated sampling in diffusion Monte Carlo: a route to forces,
    Phys. Rev. B 61, 16291(R) (2000). DOI: 10.1103/PhysRevB.61.R16291
  65. C. Filippi and S. Fahy
    Optimal orbitals from energy fluctuations in correlated wave functions
    J. Chem. Phys. 112, 3523 (2000). DOI: 10.1063/1.480507
  66. C. Filippi and D. M. Ceperley
    Quantum Monte Carlo calculation of Compton profiles of solid Lithium
    Phys. Rev. B 59, 7907 (1999). DOI: 10.1103/PhysRevB.59.7907
  67. C. J. Huang, C. Filippi and C. J. Umrigar
    Spin contamination in quantum Monte Carlo wave functions
    J. Chem. Phys. 108, 8838 (1998). DOI: 10.1063/1.476330
  68. C. Filippi and D. M. Ceperley
    Path-integral Monte Carlo calculation of the kinetic energy of condensed Lithium
    Phys. Rev. B 57, 252 (1998). DOI: 10.1103/PhysRevB.57.252
  69. C. Filippi, C. J. Umrigar and X. Gonze
    Excitation energies from density functional perturbation theory
    J. Chem. Phys. 107, 9994 (1997). DOI: 10.1063/1.475304
  70. C. Filippi, C. J. Umrigar and X. Gonze
    Generalized gradient approximations to density functional theory: comparison with exact results
    in Theoretical and Computational Chemistry: Recent Developments in Density Functional Theory,
    edited by J. Seminario (Elsevier Publisher, 1996)
  71. C. Filippi, C. J. Umrigar and X. Gonze
    Separation of exchange-correlation potential into exchange plus correlation: an optimized effective potential approach
    Phys. Rev. A 54, 4810 (1996). DOI: 10.1103/PhysRevA.54.4810
  72. C. Filippi and C. J. Umrigar
    Multiconfiguration wave functions for quantum Monte Carlo calculations of first-row diatomic molecules
    J. Chem. Phys. 105 123 (1996). DOI: 10.1063/1.471865
  73. C. Filippi, D. J. Singh and C. J. Umrigar
    All-electron local density and generalized gradient calculations of structural properties of semiconductors
    Phys. Rev. B 50, 19947 (1994). DOI: 10.1103/PhysRevB.50.14947
  74. C. Filippi, C. J. Umrigar and M. Taut
    Comparison of exact and approximate density functionals for an exactly soluble model
    J. Chem. Phys. 100, 1290 (1994). DOI: 10.1063/1.466658
Close
Suggestions