References
Selected references
In any publication arising from the use of Koopmans functionals and/or the koopmans
code, please cite
E. B. Linscott, N. Colonna, R. De Gennaro, N. L. Nguyen, G. Borghi, A. Ferretti, I. Dabo, and N. Marzari. Koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals. J. Chem. Theory Comput., August 2023. doi:10.1021/acs.jctc.3c00652.
Other relevant references include
Papers introducing Koopmans functionals
I. Dabo, M. Cococcioni, and N. Marzari. Non-Koopmans Corrections in Density-functional Theory: Self-interaction Revisited. January 2009. arXiv:0901.2637.
I. Dabo, A. Ferretti, N. Poilvert, Y. Li, N. Marzari, and M. Cococcioni. Koopmans' condition for density-functional theory. Phys. Rev. B, 82(11):115121, September 2010. doi:10.1103/PhysRevB.82.115121.
G. Borghi, A. Ferretti, N. L. Nguyen, I. Dabo, and N. Marzari. Koopmans-compliant functionals and their performance against reference molecular data. Phys. Rev. B, 90(7):075135, August 2014. doi:10.1103/PhysRevB.90.075135.
G. Borghi, C. H. Park, N. L. Nguyen, A. Ferretti, and N. Marzari. Variational minimization of orbital-density-dependent functionals. Phys. Rev. B, 91(15):155112, April 2015. doi:10.1103/PhysRevB.91.155112.
Linear-response formalism
N. Colonna, N. L. Nguyen, A. Ferretti, and N. Marzari. Screening in Orbital-Density-Dependent Functionals. J. Chem. Theory Comput., 14(5):2549–2557, May 2018. doi:10.1021/acs.jctc.7b01116.
Application to molecules
I. Dabo, A. Ferretti, C. H. Park, N. Poilvert, Y. Li, M. Cococcioni, and N. Marzari. Donor and acceptor levels of organic photovoltaic compounds from first principles. Phys. Chem. Chem. Phys., 15(2):685–695, January 2013. doi:10.1039/c2cp43491a.
N. L. Nguyen, G. Borghi, A. Ferretti, I. Dabo, and N. Marzari. First-Principles Photoemission Spectroscopy and Orbital Tomography in Molecules from Koopmans-Compliant Functionals. Phys. Rev. Lett., 114(16):166405, April 2015. doi:10.1103/PhysRevLett.114.166405.
N. L. Nguyen, G. Borghi, A. Ferretti, and N. Marzari. First-Principles Photoemission Spectroscopy of DNA and RNA Nucleobases from Koopmans-Compliant Functionals. J. Chem. Theory Comput., 12(8):3948–3958, August 2016. doi:10.1021/acs.jctc.6b00145.
N. Colonna, N. L. Nguyen, A. Ferretti, and N. Marzari. Koopmans-compliant functionals and potentials and their application to the GW100 test set. J. Chem. Theory Comput., 15(3):1905–1914, March 2019. doi:10.1021/acs.jctc.8b00976.
Application to solids
N. L. Nguyen, N. Colonna, A. Ferretti, and N. Marzari. Koopmans-compliant spectral functionals for extended systems. Phys. Rev. X, 8(2):021051, May 2018. doi:10.1103/PhysRevX.8.021051.
R. De Gennaro, N. Colonna, E. Linscott, and N. Marzari. Bloch's theorem in orbital-density-dependent functionals: Band structures from Koopmans spectral functionals. Phys. Rev. B, 106(3):035106, July 2022. doi:10.1103/PhysRevB.106.035106.
N. Colonna, R. D. Gennaro, E. Linscott, and N. Marzari. Koopmans Spectral Functionals in Periodic Boundary Conditions. J. Chem. Theory Comput., August 2022. doi:10.1021/acs.jctc.2c00161.
Connection with many-body formulations
A. Ferretti, I. Dabo, M. Cococcioni, and N. Marzari. Bridging density-functional and many-body perturbation theory: orbital-density dependence in electronic-structure functionals. Phys. Rev. B, 89(19):195134, May 2014. doi:10.1103/PhysRevB.89.195134.
All references
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G. Borghi, A. Ferretti, N. L. Nguyen, I. Dabo, and N. Marzari. Koopmans-compliant functionals and their performance against reference molecular data. Phys. Rev. B, 90(7):075135, August 2014. doi:10.1103/PhysRevB.90.075135.
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G. Borghi, C. H. Park, N. L. Nguyen, A. Ferretti, and N. Marzari. Variational minimization of orbital-density-dependent functionals. Phys. Rev. B, 91(15):155112, April 2015. doi:10.1103/PhysRevB.91.155112.
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N. Colonna, R. D. Gennaro, E. Linscott, and N. Marzari. Koopmans Spectral Functionals in Periodic Boundary Conditions. J. Chem. Theory Comput., August 2022. doi:10.1021/acs.jctc.2c00161.
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N. Colonna, N. L. Nguyen, A. Ferretti, and N. Marzari. Screening in Orbital-Density-Dependent Functionals. J. Chem. Theory Comput., 14(5):2549–2557, May 2018. doi:10.1021/acs.jctc.7b01116.
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N. Colonna, N. L. Nguyen, A. Ferretti, and N. Marzari. Koopmans-compliant functionals and potentials and their application to the GW100 test set. J. Chem. Theory Comput., 15(3):1905–1914, March 2019. doi:10.1021/acs.jctc.8b00976.
- 8
I. Dabo, M. Cococcioni, and N. Marzari. Non-Koopmans Corrections in Density-functional Theory: Self-interaction Revisited. January 2009. arXiv:0901.2637.
- 9
I. Dabo, A. Ferretti, C. H. Park, N. Poilvert, Y. Li, M. Cococcioni, and N. Marzari. Donor and acceptor levels of organic photovoltaic compounds from first principles. Phys. Chem. Chem. Phys., 15(2):685–695, January 2013. doi:10.1039/c2cp43491a.
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I. Dabo, A. Ferretti, N. Poilvert, Y. Li, N. Marzari, and M. Cococcioni. Koopmans' condition for density-functional theory. Phys. Rev. B, 82(11):115121, September 2010. doi:10.1103/PhysRevB.82.115121.
- 11
R. De Gennaro, N. Colonna, E. Linscott, and N. Marzari. Bloch's theorem in orbital-density-dependent functionals: Band structures from Koopmans spectral functionals. Phys. Rev. B, 106(3):035106, July 2022. doi:10.1103/PhysRevB.106.035106.
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A. Ferretti, I. Dabo, M. Cococcioni, and N. Marzari. Bridging density-functional and many-body perturbation theory: orbital-density dependence in electronic-structure functionals. Phys. Rev. B, 89(19):195134, May 2014. doi:10.1103/PhysRevB.89.195134.
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N. L. Nguyen, G. Borghi, A. Ferretti, I. Dabo, and N. Marzari. First-Principles Photoemission Spectroscopy and Orbital Tomography in Molecules from Koopmans-Compliant Functionals. Phys. Rev. Lett., 114(16):166405, April 2015. doi:10.1103/PhysRevLett.114.166405.
- 23
N. L. Nguyen, G. Borghi, A. Ferretti, and N. Marzari. First-Principles Photoemission Spectroscopy of DNA and RNA Nucleobases from Koopmans-Compliant Functionals. J. Chem. Theory Comput., 12(8):3948–3958, August 2016. doi:10.1021/acs.jctc.6b00145.
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N. L. Nguyen, N. Colonna, A. Ferretti, and N. Marzari. Koopmans-compliant spectral functionals for extended systems. Phys. Rev. X, 8(2):021051, May 2018. doi:10.1103/PhysRevX.8.021051.
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