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AuthorTitleYearJournal/ProceedingsReftypeDOI/URL
Genova, A., Ceresoli, D., Krishtal, A., Andreussi, O., DiStasio Jr., RobertA.. and Pavanello, M. eQE --- A Densitiy Functional Embedding Theory Code For The Condensed Phase 2017 Int. J. Quantum Chem.
Vol. 117, pp. e25401 
article DOI  
BibTeX:
@article{eQE,
  author = {Alessandro Genova and Davide Ceresoli and Alisa Krishtal and Oliviero Andreussi and Robert A. DiStasio Jr. and Michele Pavanello},
  title = {eQE --- A Densitiy Functional Embedding Theory Code For The Condensed Phase},
  journal = {Int. J. Quantum Chem.},
  year = {2017},
  volume = {117},
  pages = {e25401},
  doi = {https://doi.org/10.1002/qua.25401}
}
Genova, A., Ceresoli, D. and Pavanello, M. Avoiding Fractional Electrons in Subsystem DFT Based Ab-Initio Molecular Dynamics Yields Accurate Models For Liquid Water and Solvated OH Radical 2016 J. Chem. Phys.
Vol. 144, pp. 234105 
article DOI URL 
BibTeX:
@article{Genova_2016a,
  author = {Alessandro Genova and Davide Ceresoli and Michele Pavanello},
  title = {Avoiding Fractional Electrons in Subsystem DFT Based Ab-Initio Molecular Dynamics Yields Accurate Models For Liquid Water and Solvated OH Radical},
  journal = {J. Chem. Phys.},
  year = {2016},
  volume = {144},
  pages = {234105},
  url = {http://scitation.aip.org/content/aip/journal/jcp/144/23/10.1063/1.4953363},
  doi = {https://doi.org/10.1063/1.4953363}
}
Krishtal, A. and Pavanello, M. Revealing Electronic Open Quantum Systems with Subsystem TDDFT 2016 J. Chem. Phys.
Vol. 144, pp. 124118 
article DOI  
BibTeX:
@article{krish_2016,
  author = {Krishtal, A. and Pavanello, M.},
  title = {Revealing Electronic Open Quantum Systems with Subsystem TDDFT},
  journal = {J. Chem. Phys.},
  year = {2016},
  volume = {144},
  pages = {124118},
  doi = {https://doi.org/10.1063/1.4944526}
}
Ramos, P., Mankarious, M. and Pavanello, M. A Critical Look at Methods for Calculating Charge Transfer Couplings Fast and Accurately 2016 Practical Aspects in Computational Chemistry IV  incollection DOI URL 
BibTeX:
@incollection{ramo2015b,
  author = {Pablo Ramos and Mark Mankarious and Michele Pavanello},
  title = {A Critical Look at Methods for Calculating Charge Transfer Couplings Fast and Accurately},
  booktitle = {Practical Aspects in Computational Chemistry IV},
  publisher = {Springer},
  year = {2016},
  note = {Chapter 4},
  url = {http://link.springer.com/chapter/10.1007%2F978-1-4899-7699-4_4},
  doi = {https://doi.org/10.1007/978-1-4899-7699-4_4}
}
Ramos, P. and Pavanello, M. Constrained Subsystem Density-Functional Theory 2016 Phys. Chem. Chem. Phys.
Vol. 18, pp. 21172 
article DOI  
BibTeX:
@article{ramo2015c,
  author = {Pablo Ramos and Michele Pavanello},
  title = {Constrained Subsystem Density-Functional Theory},
  journal = {Phys. Chem. Chem. Phys.},
  year = {2016},
  volume = {18},
  pages = {21172},
  note = {Advanced Article},
  doi = {https://doi.org/10.1039/C6CP00528D}
}
Genova, A. and Pavanello, M. Exploiting the Locality of Subsystem Density Functional Theory: Efficient Sampling of the Brillouin Zone 2015 J. Phys.: Condens. Matter
Vol. 27, pp. 495501 
article DOI  
BibTeX:
@article{geno2015a,
  author = {Alessandro Genova and Michele Pavanello},
  title = {Exploiting the Locality of Subsystem Density Functional Theory: Efficient Sampling of the Brillouin Zone},
  journal = {J. Phys.: Condens. Matter},
  year = {2015},
  volume = {27},
  pages = {495501},
  doi = {https://doi.org/10.1088/0953-8984/27/49/495501}
}
Krishtal, A., Sinha, D., Genova, A. and Pavanello, M. Subsystem Density-Functional Theory as an Effective Tool for Modeling Ground and Excited States, their Dynamics, and Many-Body Interactions 2015 J. Phys.: Condens. Matter
Vol. 27, pp. 183202 
article URL 
BibTeX:
@article{krish2015a,
  author = {Alisa Krishtal and Debalina Sinha and Alessandro Genova and Michele Pavanello},
  title = {Subsystem Density-Functional Theory as an Effective Tool for Modeling Ground and Excited States, their Dynamics, and Many-Body Interactions},
  journal = {J. Phys.: Condens. Matter},
  year = {2015},
  volume = {27},
  pages = {183202},
  url = {http://iopscience.iop.org/0953-8984/27/18/183202}
}
Krishtal, A., Ceresoli, D. and Pavanello, M. Subsystem Real-Time Time Dependent Density Functional Theory 2015 J. Chem. Phys.
Vol. 142, pp. 154116 
article URL 
BibTeX:
@article{krish2015b,
  author = {Alisa Krishtal and Davide Ceresoli and Michele Pavanello},
  title = {Subsystem Real-Time Time Dependent Density Functional Theory},
  journal = {J. Chem. Phys.},
  year = {2015},
  volume = {142},
  pages = {154116},
  url = {http://scitation.aip.org/content/aip/journal/jcp/142/15/10.1063/1.4918276}
}
Ramos, P. and Pavanello, M. Performance of Frozen Density Embedding for Modeling Hole Transfer Reactions 2015 J. Phys. Chem. B
Vol. 119, pp. 7541-7557 
article URL 
BibTeX:
@article{ramo2015a,
  author = {Pablo Ramos and Michele Pavanello},
  title = {Performance of Frozen Density Embedding for Modeling Hole Transfer Reactions},
  journal = {J. Phys. Chem. B},
  year = {2015},
  volume = {119},
  pages = {7541-7557},
  url = {http://pubs.acs.org/doi/abs/10.1021/jp511275e}
}
Sinha, D. and Pavanello, M. Exact Kinetic Energy Enables Accurate Evaluation of Weak Interactions by the FDE-vdW Method 2015 J. Chem. Phys.
Vol. 143, pp. 084120 
article DOI URL 
Abstract: The correlation energy of interaction is an elusive and sought-after interaction between molecular systems. By partitioning the response function of the system into subsystem contributions, the Frozen Density Embedding (FDE)-vdW method provides a computationally amenable nonlocal correlation functional based on the adiabatic connection fluctuation dissipation theorem applied to subsystem density functional theory. In reproducing potential energy surfaces of weakly interacting dimers, we show that FDE-vdW, either employing semilocal or exact nonadditive kinetic energy functionals, is in quantitative agreement with high-accuracy coupled cluster calculations (overall mean unsigned error of 0.5 kcal/mol). When employing the exact kinetic energy (which we term the Kohn-Sham (KS)-vdW method), the binding energies are generally closer to the benchmark, and the energy surfaces are also smoother.
BibTeX:
@article{sinh2015,
  author = {Debalina Sinha and Michele Pavanello},
  title = {Exact Kinetic Energy Enables Accurate Evaluation of Weak Interactions by the FDE-vdW Method},
  journal = {J. Chem. Phys.},
  year = {2015},
  volume = {143},
  pages = {084120},
  url = {http://dx.doi.org/10.1063/1.4928531},
  doi = {https://doi.org/10.1063/1.4928531}
}
Genova, A., Ceresoli, D. and Pavanello, M. Periodic Subsystem Density-Functional Theory 2014 J. Chem. Phys.
Vol. 141, pp. 174101 
article DOI URL 
BibTeX:
@article{genova2014,
  author = {Alessandro Genova and Davide Ceresoli and Michele Pavanello},
  title = {Periodic Subsystem Density-Functional Theory},
  journal = {J. Chem. Phys.},
  year = {2014},
  volume = {141},
  pages = {174101},
  url = {http://arxiv.org/abs/1406.7803},
  doi = {https://doi.org/10.1063/1.4897559}
}
Kevorkyants, R., Eshuis, H. and Pavanello, M. FDE-vdW: A van der Waals Inclusive Subsystem Density-Functional Theory 2014 J. Chem. Phys.
Vol. 141, pp. 044127 
article DOI URL 
BibTeX:
@article{kevo2014b,
  author = {Ruslan Kevorkyants and Henk Eshuis and Michele Pavanello},
  title = {FDE-vdW: A van der Waals Inclusive Subsystem Density-Functional Theory},
  journal = {J. Chem. Phys.},
  year = {2014},
  volume = {141},
  pages = {044127},
  url = {http://scitation.aip.org/content/aip/journal/jcp/141/4/10.1063/1.4890839},
  doi = {https://doi.org/10.1063/1.4890839}
}
Luo, C., Huang, R., Kevorkyants, R., Pavanello, M., He, H. and Wang, C. Self-Assembled Organic Nanowires for High Power Density Lithium Ion Batteries 2014 Nano Lett.
Vol. 14, pp. 1596-1602 
article DOI URL 
BibTeX:
@article{luo2014,
  author = {Luo, Chao and Huang, Ruiming and Kevorkyants, Ruslan and Pavanello, Michele and He, Huixin and Wang, Chunsheng},
  title = {Self-Assembled Organic Nanowires for High Power Density Lithium Ion Batteries},
  journal = {Nano Lett.},
  year = {2014},
  volume = {14},
  pages = {1596-1602},
  url = {http://pubs.acs.org/doi/abs/10.1021/nl500026j},
  doi = {https://doi.org/10.1021/nl500026j}
}
Ramos, P. and Pavanello, M. Quantifying Environmental Effects on the Decay of Hole Transfer Couplings in Biosystems 2014 J. Chem. Theory Comput.
Vol. 10, pp. 2546-2556 
article DOI URL 
BibTeX:
@article{ramo2014,
  author = {Pablo Ramos and Michele Pavanello},
  title = {Quantifying Environmental Effects on the Decay of Hole Transfer Couplings in Biosystems},
  journal = {J. Chem. Theory Comput.},
  year = {2014},
  volume = {10},
  pages = {2546-2556},
  url = {http://arxiv.org/abs/1310.6189},
  doi = {https://doi.org/10.1021/ct400921r}
}
Solovyeva, A., Pavanello, M. and Neugebauer, J. Describing long-range charge-separation processes with subsystem density-functional theory 2014 J. Chem. Phys.
Vol. 140, pp. 164103 
article DOI URL 
BibTeX:
@article{solo2014,
  author = {Solovyeva, Alisa and Pavanello, Michele and Neugebauer, Johannes},
  title = {Describing long-range charge-separation processes with subsystem density-functional theory},
  journal = {J. Chem. Phys.},
  year = {2014},
  volume = {140},
  pages = {164103},
  url = {http://scitation.aip.org/content/aip/journal/jcp/140/16/10.1063/1.4871301},
  doi = {https://doi.org/10.1063/1.4871301}
}
Diniz, L.G., Mohallem, J.R., Alijah, A., Pavanello, M., Adamowicz, L., Polyansky, O.L. and Tennyson, J. Vibrationally and rotationally nonadiabatic calculations on H_3^+ using coordinate-dependent vibrational and rotational masses 2013 Phys. Rev. A
Vol. 88, pp. 032506 
article DOI URL 
BibTeX:
@article{dini2013a,
  author = {Diniz, Leonardo G. and Mohallem, José Rachid and Alijah, Alexander and Pavanello, Michele and Adamowicz, Ludwik and Polyansky, Oleg L. and Tennyson, Jonathan},
  title = {Vibrationally and rotationally nonadiabatic calculations on H_3^+ using coordinate-dependent vibrational and rotational masses},
  journal = {Phys. Rev. A},
  publisher = {American Physical Society},
  year = {2013},
  volume = {88},
  pages = {032506},
  url = {http://link.aps.org/doi/10.1103/PhysRevA.88.032506},
  doi = {https://doi.org/10.1103/PhysRevA.88.032506}
}
Janke, S.M., Pavanello, M., Kroes, G.-J., Auerbach, D., Wodtke, A.M. and Kandratsenka, A. Toward Detection of Electron-Hole Pair Excitation in H-atom Collisions with Au(111): Adiabatic Molecular Dynamics with a Semi-Empirical Full-Dimensional Potential Energy Surface 2013 Z. Phys. Chem.
Vol. 0, pp. 1-24 
article DOI URL 
BibTeX:
@article{jank2013,
  author = {Svenja M. Janke and Michele Pavanello and Geert-Jan Kroes and Daniel Auerbach and Alec M. Wodtke and Alexander Kandratsenka},
  title = {Toward Detection of Electron-Hole Pair Excitation in H-atom Collisions with Au(111): Adiabatic Molecular Dynamics with a Semi-Empirical Full-Dimensional Potential Energy Surface},
  journal = {Z. Phys. Chem.},
  year = {2013},
  volume = {0},
  pages = {1-24},
  url = {http://www.degruyter.com/view/j/zpch.ahead-of-print/zpch.2013.0411/zpch.2013.0411.xml},
  doi = {https://doi.org/10.1524/zpch.2013.0411}
}
Kevorkyants, R., Wang, X., Close, D.M. and Pavanello, M. Calculating Hyperfine Couplings in Large Ionic Crystals Containing Hundreds of QM Atoms: Subsystem DFT is the Key 2013 J. Phys. Chem. B
Vol. 117, pp. 13967-13974 
article DOI URL 
BibTeX:
@article{kevo2013,
  author = {Ruslan Kevorkyants and Xiqiao Wang and David M. Close and Michele Pavanello},
  title = {Calculating Hyperfine Couplings in Large Ionic Crystals Containing Hundreds of QM Atoms: Subsystem DFT is the Key},
  journal = {J. Phys. Chem. B},
  year = {2013},
  volume = {117},
  pages = {13967-13974},
  url = {http://pubs.acs.org/doi/abs/10.1021/jp405154d},
  doi = {https://doi.org/10.1021/jp405154d}
}
Pavanello, M., Van Voorhis, T., Visscher, L. and Neugebauer, J. An Accurate and Linear-Scaling Method for Calculating Charge-Transfer Excitation Energies and Diabatic Couplings 2013 J. Chem. Phys.
Vol. 138, pp. 054101 
article DOI URL 
BibTeX:
@article{pava2013a,
  author = {Michele Pavanello and Troy Van Voorhis and Lucas Visscher and Johannes Neugebauer},
  title = {An Accurate and Linear-Scaling Method for Calculating Charge-Transfer Excitation Energies and Diabatic Couplings},
  journal = {J. Chem. Phys.},
  year = {2013},
  volume = {138},
  pages = {054101},
  url = {http://scitation.aip.org/content/aip/journal/jcp/138/5/10.1063/1.4789418},
  doi = {https://doi.org/10.1063/1.4789418}
}
Pavanello, M. On the Subsystem Formulation of Linear-Response Time-Dependent DFT 2013 J. Chem. Phys.
Vol. 138, pp. 204118 
article DOI URL 
BibTeX:
@article{pava2013b,
  author = {Michele Pavanello},
  title = {On the Subsystem Formulation of Linear-Response Time-Dependent DFT},
  journal = {J. Chem. Phys.},
  year = {2013},
  volume = {138},
  pages = {204118},
  url = {http://scitation.aip.org/content/aip/journal/jcp/138/20/10.1063/1.4807059},
  doi = {https://doi.org/10.1063/1.4807059}
}
Pavanello, M., Auerbach, D.J., Wodtke, A.M., Blanco-Rey, M., Alducin, M. and Kroes, G.-J. Adiabatic Energy Loss in Hyperthermal H Atom Collisions with Cu and Au: A Basis for Testing the Importance of Nonadiabatic Energy Loss 2013 J. Phys. Chem. Lett.
Vol. 0, pp. 3735-3740 
article DOI URL 
BibTeX:
@article{pava2013c,
  author = {Pavanello, Michele and Auerbach, Daniel J. and Wodtke, Alec M. and Blanco-Rey, Maria and Alducin, Maite and Kroes, Geert-Jan},
  title = {Adiabatic Energy Loss in Hyperthermal H Atom Collisions with Cu and Au: A Basis for Testing the Importance of Nonadiabatic Energy Loss},
  journal = {J. Phys. Chem. Lett.},
  year = {2013},
  volume = {0},
  pages = {3735-3740},
  url = {http://pubs.acs.org/doi/abs/10.1021/jz401955r},
  doi = {https://doi.org/10.1021/jz401955r}
}
Tung, W.-C., Pavanello, M., Sharkey, K.L., Kirnosov, N. and Adamowicz, L. Analytical energy gradient used in variational Born-Oppenheimer calculations with all-electron explicitly correlated Gaussian functions for molecules containing one pi electron 2013 J. Chem. Phys.
Vol. 138, pp. 124101 
article DOI URL 
BibTeX:
@article{tung2013b,
  author = {Tung, Wei-Cheng and Pavanello, Michele and Sharkey, Keeper L. and Kirnosov, Nikita and Adamowicz, Ludwik},
  title = {Analytical energy gradient used in variational Born-Oppenheimer calculations with all-electron explicitly correlated Gaussian functions for molecules containing one pi electron},
  journal = {J. Chem. Phys.},
  year = {2013},
  volume = {138},
  pages = {124101},
  url = {http://scitation.aip.org/content/aip/journal/jcp/138/12/10.1063/1.4795094},
  doi = {https://doi.org/10.1063/1.4795094}
}
Bubin, S., Pavanello, M., Tung, W.-C., Sharkey, K.L. and Adamowicz, L. Born-Oppenheimer and Non-Born-Oppenheimer, Atomic and Molecular Calculations with Explicitly Correlated Gaussians 2012 Chem. Rev.
Vol. 113, pp. 36-79 
article DOI URL 
BibTeX:
@article{bubin2012a,
  author = {Sergiy Bubin and Michele Pavanello and Wei-Cheng Tung and Keeper L. Sharkey and Ludwik Adamowicz},
  title = {Born-Oppenheimer and Non-Born-Oppenheimer, Atomic and Molecular Calculations with Explicitly Correlated Gaussians},
  journal = {Chem. Rev.},
  year = {2012},
  volume = {113},
  pages = {36-79},
  url = {http://pubs.acs.org/doi/abs/10.1021/cr200419d},
  doi = {https://doi.org/10.1021/cr200419d}
}
Adamowicz, L. and Pavanello, M. Progress in calculating the potential energy surface of H_3^+ 2012 Phil. Trans. R. Soc. A
Vol. 370, pp. 5001-5013 
article DOI URL 
Abstract: The most accurate electronic structure calculations are performed using wave function expansions in terms of basis functions explicitly dependent on the inter-electron distances. In our recent work, we use such basis functions to calculate a highly accurate potential energy surface (PES) for the H ion. The functions are explicitly correlated Gaussians, which include inter-electron distances in the exponent. Key to obtaining the high accuracy in the calculations has been the use of the analytical energy gradient determined with respect to the Gaussian exponential parameters in the minimization of the Rayleigh-Ritz variational energy functional. The effective elimination of linear dependences between the basis functions and the automatic adjustment of the positions of the Gaussian centres to the changing molecular geometry of the system are the keys to the success of the computational procedure. After adiabatic and relativistic corrections are added to the PES and with an effective accounting of the non-adiabatic effects in the calculation of the rotational/vibrational states, the experimental H rovibrational spectrum is reproduced at the 0.1 cm−1 accuracy level up to 16 600 cm−1 above the ground state.
BibTeX:
@article{pava2012e,
  author = {Adamowicz, Ludwik and Pavanello, Michele},
  title = {Progress in calculating the potential energy surface of H_3^+},
  journal = {Phil. Trans. R. Soc. A},
  year = {2012},
  volume = {370},
  pages = {5001-5013},
  url = {http://rsta.royalsocietypublishing.org/content/370/1978/5001.abstract},
  doi = {https://doi.org/10.1098/rsta.2012.0101}
}
Tung, W.-C., Pavanello, M. and Adamowicz, L. Accurate potential energy curves for HeH+ isotopologues 2012 J. Chem. Phys.
Vol. 137, pp. 164305 
article DOI URL 
BibTeX:
@article{tung2012,
  author = {Tung, Wei-Cheng and Pavanello, Michele and Adamowicz, Ludwik},
  title = {Accurate potential energy curves for HeH+ isotopologues},
  journal = {J. Chem. Phys.},
  year = {2012},
  volume = {137},
  pages = {164305},
  url = {http://scitation.aip.org/content/aip/journal/jcp/137/16/10.1063/1.4759077},
  doi = {https://doi.org/10.1063/1.4759077}
}