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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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)
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
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
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
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
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
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)
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
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
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
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
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
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
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
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
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)
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
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
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
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