<footnote n="137">¹³⁷U. De Giovannini, A. H. Larsen, A. Rubio, and A. Rubio, "Modeling electron dynamics coupled to continuum states in finite volumes with absorbing boundaries," *Eur. Phys. J. B* **88**, 56 (2015).</footnote>

<footnote n="138">¹³⁸S. A. Sato, H. Hübener, A. Rubio, and U. De Giovannini, "First-principles simulations for attosecond photoelectron spectroscopy based on time-dependent density functional theory," *Eur. Phys. J. B* **91**, 126 (2018).</footnote>

<footnote n="139">¹³⁹X. Andrade, A. Castro, D. Zueco, J. L. Alonso, P. Echenique, F. Falceto, and A. Rubio, "Modified Ehrenfest formalism for efficient large-scale *ab initio* molecular dynamics," *J. Chem. Theory Comput.* **5**, 728-742 (2009).</footnote>

<footnote n="140">¹⁴⁰H. Hübener, U. De Giovannini, and A. Rubio, "Phonon driven Floquet matter," *Nano Lett.* **18**, 1535-1542 (2018).</footnote>

<footnote n="141">¹⁴¹U. De Giovannini, H. Hübener, and A. Rubio, "Monitoring electron-photon dressing in WSe₂," *Nano Lett.* **16**, 7993-7998 (2016).</footnote>

<footnote n="142">¹⁴²T. Oka and S. Kitamura, "Floquet engineering of quantum materials," *Annu. Rev. Condens. Matter Phys.* **10**, 387–408 (2019).</footnote>

<footnote n="143">¹⁴³U. De Giovannini and H. Hübener, "Floquet analysis of excitations in materials," *J. Phys.: Mater.* **3**, 012001 (2019).</footnote>

<footnote n="144">¹⁴⁴C. I. Blaga, J. Xu, A. D. DiChiara, E. Sistrunk, K. Zhang, P. Agostini, T. A. Miller, L. F. DiMauro, and C. D. Lin, "Imaging ultrafast molecular dynamics with laser-induced electron diffraction," *Nature* **483**, 194–197 (2012).</footnote>

<footnote n="145">¹⁴⁵F. Krečinić, P. Wopperer, B. Frusteri, F. Brauße, J.-G. Brisset, U. De Giovannini, A. Rubio, A. Rouzée, and M. J. J. Vrakking, "Multiple-orbital effects in laser-induced electron diffraction of aligned molecules," *Phys. Rev. A* **98**, 041401 (2018).</footnote>

<footnote n="146">¹⁴⁶A. Trabattoni, S. Trippel, U. De Giovannini, J. F. Olivieri, J. Wiese, T. Mullins, J. Onvlee, S.-K. Son, B. Frusteri, A. Rubio, and J. Küpper, "Setting the clock of photoelectron emission through molecular alignment," *arXiv:1802.06622* (2018).</footnote>

<footnote n="147">¹⁴⁷V. Recoules, F. Lambert, A. Decoster, B. Canaud, and J. Clérouin, "Ab initio determination of thermal conductivity of dense hydrogen plasmas," *Phys. Rev. Lett.* **102**, 075002 (2009).</footnote>

<footnote n="148">¹⁴⁸F. Lambert, V. Recoules, A. Decoster, J. Clerouin, and M. Desjarlais, "On the transport coefficients of hydrogen in the inertial confinement fusion regime," *Phys. Plasmas* **18**, 056306 (2011).</footnote>

<footnote n="149">¹⁴⁹X. Andrade, S. Hamel, and A. A. Correa, "Negative differential conductivity in liquid aluminum from real-time quantum simulations," *Eur. Phys. J. B* **91**, 229 (2018).</footnote>

<footnote n="150">¹⁵⁰F. Eich, M. Di Ventra, and G. Vignale, "Functional theories of thermoelectric phenomena," *J. Phys.: Condens. Matter* **29**, 063001 (2016).</footnote>

<footnote n="151">¹⁵¹G. Kresse and J. Furthmüller, "Efficient iterative schemes for *ab initio* total-energy calculations using a plane-wave basis set," *Phys. Rev. B* **54**, 11169-11186 (1996).</footnote>

<footnote n="152">¹⁵²P. Hohenberg and W. Kohn, "Inhomogeneous electron gas," *Phys. Rev.* **136**, B864-B871 (1964).</footnote>

<footnote n="153">¹⁵³E. Runge and E. K. U. Gross, "Density-functional theory for time-dependent systems," *Phys. Rev. Lett.* **52**, 997-1000 (1984).</footnote>

<footnote n="154">¹⁵⁴J. Neugebauer, "Chromophore-specific theoretical spectroscopy: From subsystem density functional theory to mode-specific vibrational spectroscopy," *Phys. Rep.* **489**, 1–87 (2010).</footnote>

<footnote n="155">¹⁵⁵R. F. W. Bader, *Atoms in Molecules: A Quantum Theory* (Clarendon Press, 1994).</footnote>

<footnote n="156">¹⁵⁶A. Krishtal, D. Ceresoli, and M. Pavanello, "Subsystem real-time time dependent density functional theory," *J. Chem. Phys.* **142**, 154116 (2015).</footnote>

<footnote n="157">¹⁵⁷J. P. Perdew, K. Burke, and M. Ernzerhof, "Generalized gradient approximation made simple," *Phys. Rev. Lett.* **77**, 3865-3868 (1996).</footnote>

<footnote n="158">¹⁵⁸J. P. Perdew, K. Burke, and M. Ernzerhof, "Generalized gradient approximation made simple [Phys. Rev. Lett. 77, 3865 (1996)]," *Phys. Rev. Lett.* **78**, 1396 (1997).</footnote>

<footnote n="159">¹⁵⁹M. Schlipf and F. Gygi, "Optimization algorithm for the generation of ONCV pseudopotentials," *Comput. Phys. Commun.* **196**, 36-44 (2015).</footnote>

<footnote n="160">¹⁶⁰E. F. Pettersen, T. D. Goddard, C. C. Huang, G. S. Couch, D. M. Greenblatt, E. C. Meng, and T. E. Ferrin, "UCSF Chimera—A visualization system for exploratory research and analysis," *J. Comput. Chem.* **25**, 1605-1612 (2004).</footnote>

<footnote n="161">¹⁶¹J. Jornet-Somoza, J. Alberdi-Rodriguez, B. F. Milne, X. Andrade, M. A. L. Marques, F. Nogueira, M. J. T. Oliveira, J. J. P. Stewart, and A. Rubio, "Insights into colour-tuning of chlorophyll optical response in green plants," *Phys. Chem. Chem. Phys.* **17**, 26599-26606 (2015).</footnote>

<footnote n="162">¹⁶²J. Jornet-Somoza and I. Lebedeva, "Real-time propagation TDDFT and density analysis for exciton coupling calculations in large systems," *J. Chem. Theory Comput.* **15**, 3743-3754 (2019).</footnote>

<footnote n="163">¹⁶³A. Gómez Pueyo, M. A. L. Marques, A. Rubio, and A. Castro, "Propagators for the time-dependent Kohn-Sham equations: Multistep, Runge-Kutta, exponential Runge-Kutta, and commutator free magnus methods," *J. Chem. Theory Comput.* **14**, 3040-3052 (2018).</footnote>

<footnote n="164">¹⁶⁴E. Hairer, C. Lubich, and G. Wanner, *Geometric Numerical Integration* (Springer-Verlag, Berlin Heidelberg, 2006).</footnote>

<footnote n="165">¹⁶⁵A. Castro, M. A. L. Marques, and A. Rubio, "Propagators for the time-dependent Kohn-Sham equations," *J. Chem. Phys.* **121**, 3425-3433 (2004).</footnote>

<footnote n="166">¹⁶⁶S. Blanes and P. Moan, "Fourth- and sixth-order commutator-free magnus integrators for linear and non-linear dynamical systems," *Appl. Numer. Math.* **56**, 1519-1537 (2006).</footnote>

<footnote n="167">¹⁶⁷M. Piris and J. M. Ugalde, "Iterative diagonalization for orbital optimization in natural orbital functional theory," *J. Comput. Chem.* **30**, 2078-2086 (2009).</footnote>

<footnote n="168">¹⁶⁸A. M. K. Müller, "Explicit approximate relation between reduced two- and one-particle density matrices," *Phys. Rev. A* **105**, 446-452 (1984).</footnote>

<footnote n="169">¹⁶⁹N. Helbig, J. I. Fuks, M. Casula, M. J. Verstraete, M. A. L. Marques, I. V. Tokatly, and A. Rubio, "Density functional theory beyond the linear regime: Validating an adiabatic local density approximation," *Phys. Rev. A* **83**, 032503 (2011).</footnote>

<footnote n="170">¹⁷⁰M. M. Morrell, R. G. Parr, and M. Levy, "Calculation of ionization potentials from density matrices and natural functions, and the long-range behavior of natural orbitals and electron density," *J. Chem. Phys.* **62**, 549-554 (1975).</footnote>

<footnote n="171">¹⁷¹M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, "Iterative minimization techniques for *ab initio* total-energy calculations: Molecular dynamics and conjugate gradients," *Rev. Mod. Phys.* **64**, 1045-1097 (1992).</footnote>

<footnote n="172">¹⁷²R. L. Frank, E. H. Lieb, R. Seiringer, and H. Siedentop, "Müller's exchange-correlation energy in density-matrix-functional theory," *Phys. Rev. A* **76**, 052517 (2007).</footnote>

<footnote n="173">¹⁷³J. R. Chelikowsky, N. Troullier, and Y. Saad, "Finite-difference-pseudopotential method: Electronic structure calculations without a basis," *Phys. Rev. Lett.* **72**, 1240-1243 (1994).</footnote>

<footnote n="174">¹⁷⁴A. Natan, A. Benjamini, D. Naveh, L. Kronik, M. L. Tiago, S. P. Beckman, and J. R. Chelikowsky, "Real-space pseudopotential method for first principles calculations of general periodic and partially periodic systems," *Phys. Rev. B* **78**, 075109 (2008).</footnote>

<footnote n="175">¹⁷⁵A. Togo and I. Tanaka, "Spglib: A software library for crystal symmetry search," *arXiv:1808.01590* (2018).</footnote>

<footnote n="176">¹⁷⁶K. Lejaeghere, G. Bihlmayer, T. Björkman, P. Blaha, S. Blügel, V. Blum, D. Caliste, I. E. Castelli, S. J. Clark, A. Dal Corso et al., "Reproducibility in density functional theory calculations of solids," *Science* **351**, aad3000 (2016).</footnote>

<footnote n="177">¹⁷⁷J. L. Alonso, X. Andrade, P. Echenique, F. Falceto, D. Prada-Gracia, and A. Rubio, "Efficient formalism for large-scale *ab initio* molecular dynamics based on time-dependent density functional theory," *Phys. Rev. Lett.* **101**, 096403 (2008).</footnote>

<footnote n="178">¹⁷⁸M. Parrinello and A. Rahman, "Crystal structure and pair potentials: A molecular-dynamics study," *Phys. Rev. Lett.* **45**, 1196-1199 (1980).</footnote>

<footnote n="179">¹⁷⁹M. Parrinello and A. Rahman, "Polymorphic transitions in single crystals: A new molecular dynamics method," *J. Appl. Phys.* **52**, 7182-7190 (1981).</footnote>

<footnote n="180">¹⁸⁰R. M. Martin, *Electronic Structure: Basic Theory and Practical Methods* (Cambridge University Press, 2004).</footnote>

<footnote n="181">¹⁸¹See http://buildbot.net for more information about Buildbot.</footnote>
<footnote n="137">¹³⁷U. De Giovannini, A. H. Larsen, A. Rubio, and A. Rubio, "Modeling electron dynamics coupled to continuum states in finite volumes with absorbing boundaries," *Eur. Phys. J. B* **88**, 56 (2015).</footnote>

<footnote n="138">¹³⁸S. A. Sato, H. Hübener, A. Rubio, and U. De Giovannini, "First-principles simulations for attosecond photoelectron spectroscopy based on time-dependent density functional theory," *Eur. Phys. J. B* **91**, 126 (2018).</footnote>

<footnote n="139">¹³⁹X. Andrade, A. Castro, D. Zueco, J. L. Alonso, P. Echenique, F. Falceto, and A. Rubio, "Modified Ehrenfest formalism for efficient large-scale *ab initio* molecular dynamics," *J. Chem. Theory Comput.* **5**, 728-742 (2009).</footnote>

<footnote n="140">¹⁴⁰H. Hübener, U. De Giovannini, and A. Rubio, "Phonon driven Floquet matter," *Nano Lett.* **18**, 1535-1542 (2018).</footnote>

<footnote n="141">¹⁴¹U. De Giovannini, H. Hübener, and A. Rubio, "Monitoring electron-photon dressing in WSe₂," *Nano Lett.* **16**, 7993-7998 (2016).</footnote>

<footnote n="142">¹⁴²T. Oka and S. Kitamura, "Floquet engineering of quantum materials," *Annu. Rev. Condens. Matter Phys.* **10**, 387-408 (2019).</footnote>

<footnote n="143">¹⁴³U. De Giovannini and H. Hübener, "Floquet analysis of excitations in materials," *J. Phys.: Mater.* **3**, 012001 (2019).</footnote>

<footnote n="144">¹⁴⁴C. I. Blaga, J. Xu, A. D. DiChiara, E. Sistrunk, K. Zhang, P. Agostini, T. A. Miller, L. F. DiMauro, and C. D. Lin, "Imaging ultrafast molecular dynamics with laser-induced electron diffraction," *Nature* **483**, 194-197 (2012).</footnote>

<footnote n="145">¹⁴⁵F. Krečinić, P. Wopperer, B. Frusteri, F. Brauße, J.-G. Brisset, U. De Giovannini, A. Rubio, A. Rouzée, and M. J. J. Vrakking, "Multiple-orbital effects in laser-induced electron diffraction of aligned molecules," *Phys. Rev. A* **98**, 041401 (2018).</footnote>

<footnote n="146">¹⁴⁶A. Trabattoni, S. Trippel, U. De Giovannini, J. F. Olivieri, J. Wiese, T. Mullins, J. Onvlee, S.-K. Son, B. Frusteri, A. Rubio, and J. Küpper, "Setting the clock of photoelectron emission through molecular alignment," *arXiv:1802.06622* (2018).</footnote>

<footnote n="147">¹⁴⁷V. Recoules, F. Lambert, A. Decoster, B. Canaud, and J. Clérouin, "Ab initio determination of thermal conductivity of dense hydrogen plasmas," *Phys. Rev. Lett.* **102**, 075002 (2009).</footnote>

<footnote n="148">¹⁴⁸F. Lambert, V. Recoules, A. Decoster, J. Clerouin, and M. Desjarlais, "On the transport coefficients of hydrogen in the inertial confinement fusion regime," *Phys. Plasmas* **18**, 056306 (2011).</footnote>

<footnote n="149">¹⁴⁹X. Andrade, S. Hamel, and A. A. Correa, "Negative differential conductivity in liquid aluminum from real-time quantum simulations," *Eur. Phys. J. B* **91**, 229 (2018).</footnote>

<footnote n="150">¹⁵⁰F. Eich, M. Di Ventra, and G. Vignale, "Functional theories of thermoelectric phenomena," *J. Phys.: Condens. Matter* **29**, 063001 (2016).</footnote>

<footnote n="151">¹⁵¹G. Kresse and J. Furthmüller, "Efficient iterative schemes for *ab initio* total-energy calculations using a plane-wave basis set," *Phys. Rev. B* **54**, 11169-11186 (1996).</footnote>

<footnote n="152">¹⁵²P. Hohenberg and W. Kohn, "Inhomogeneous electron gas," *Phys. Rev.* **136**, B864-B871 (1964).</footnote>

<footnote n="153">¹⁵³E. Runge and E. K. U. Gross, "Density-functional theory for time-dependent systems," *Phys. Rev. Lett.* **52**, 997-1000 (1984).</footnote>

<footnote n="154">¹⁵⁴J. Neugebauer, "Chromophore-specific theoretical spectroscopy: From subsystem density functional theory to mode-specific vibrational spectroscopy," *Phys. Rep.* **489**, 1-87 (2010).</footnote>

<footnote n="155">¹⁵⁵R. F. W. Bader, *Atoms in Molecules: A Quantum Theory* (Clarendon Press, 1994).</footnote>

<footnote n="156">¹⁵⁶A. Krishtal, D. Ceresoli, and M. Pavanello, "Subsystem real-time time dependent density functional theory," *J. Chem. Phys.* **142**, 154116 (2015).</footnote>

<footnote n="157">¹⁵⁷J. P. Perdew, K. Burke, and M. Ernzerhof, "Generalized gradient approximation made simple," *Phys. Rev. Lett.* **77**, 3865-3868 (1996).</footnote>

<footnote n="158">¹⁵⁸J. P. Perdew, K. Burke, and M. Ernzerhof, "Generalized gradient approximation made simple [Phys. Rev. Lett. 77, 3865 (1996)]," *Phys. Rev. Lett.* **78**, 1396 (1997).</footnote>

<footnote n="159">¹⁵⁹M. Schlipf and F. Gygi, "Optimization algorithm for the generation of ONCV pseudopotentials," *Comput. Phys. Commun.* **196**, 36-44 (2015).</footnote>

<footnote n="160">¹⁶⁰E. F. Pettersen, T. D. Goddard, C. C. Huang, G. S. Couch, D. M. Greenblatt, E. C. Meng, and T. E. Ferrin, "UCSF Chimera—A visualization system for exploratory research and analysis," *J. Comput. Chem.* **25**, 1605-1612 (2004).</footnote>

<footnote n="161">¹⁶¹J. Jornet-Somoza, J. Alberdi-Rodriguez, B. F. Milne, X. Andrade, M. A. L. Marques, F. Nogueira, M. J. T. Oliveira, J. J. P. Stewart, and A. Rubio, "Insights into colour-tuning of chlorophyll optical response in green plants," *Phys. Chem. Chem. Phys.* **17**, 26599-26606 (2015).</footnote>

<footnote n="162">¹⁶²J. Jornet-Somoza and I. Lebedeva, "Real-time propagation TDDFT and density analysis for exciton coupling calculations in large systems," *J. Chem. Theory Comput.* **15**, 3743-3754 (2019).</footnote>

<footnote n="163">¹⁶³A. Gómez Pueyo, M. A. L. Marques, A. Rubio, and A. Castro, "Propagators for the time-dependent Kohn-Sham equations: Multistep, Runge-Kutta, exponential Runge-Kutta, and commutator free magnus methods," *J. Chem. Theory Comput.* **14**, 3040-3052 (2018).</footnote>

<footnote n="164">¹⁶⁴E. Hairer, C. Lubich, and G. Wanner, *Geometric Numerical Integration* (Springer-Verlag, Berlin Heidelberg, 2006).</footnote>

<footnote n="165">¹⁶⁵A. Castro, M. A. L. Marques, and A. Rubio, "Propagators for the time-dependent Kohn-Sham equations," *J. Chem. Phys.* **121**, 3425-3433 (2004).</footnote>

<footnote n="166">¹⁶⁶S. Blanes and P. Moan, "Fourth- and sixth-order commutator-free magnus integrators for linear and non-linear dynamical systems," *Appl. Numer. Math.* **56**, 1519-1537 (2006).</footnote>

<footnote n="167">¹⁶⁷M. Piris and J. M. Ugalde, "Iterative diagonalization for orbital optimization in natural orbital functional theory," *J. Comput. Chem.* **30**, 2078-2086 (2009).</footnote>

<footnote n="168">¹⁶⁸A. M. K. Müller, "Explicit approximate relation between reduced two- and one-particle density matrices," *Phys. Rev. A* **105**, 446-452 (1984).</footnote>

<footnote n="169">¹⁶⁹N. Helbig, J. I. Fuks, M. Casula, M. J. Verstraete, M. A. L. Marques, I. V. Tokatly, and A. Rubio, "Density functional theory beyond the linear regime: Validating an adiabatic local density approximation," *Phys. Rev. A* **83**, 032503 (2011).</footnote>

<footnote n="170">¹⁷⁰M. M. Morrell, R. G. Parr, and M. Levy, "Calculation of ionization potentials from density matrices and natural functions, and the long-range behavior of natural orbitals and electron density," *J. Chem. Phys.* **62**, 549-554 (1975).</footnote>

<footnote n="171">¹⁷¹M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, "Iterative minimization techniques for *ab initio* total-energy calculations: Molecular dynamics and conjugate gradients," *Rev. Mod. Phys.* **64**, 1045-1097 (1992).</footnote>

<footnote n="172">¹⁷²R. L. Frank, E. H. Lieb, R. Seiringer, and H. Siedentop, "Müller's exchange-correlation energy in density-matrix-functional theory," *Phys. Rev. A* **76**, 052517 (2007).</footnote>

<footnote n="173">¹⁷³J. R. Chelikowsky, N. Troullier, and Y. Saad, "Finite-difference-pseudopotential method: Electronic structure calculations without a basis," *Phys. Rev. Lett.* **72**, 1240-1243 (1994).</footnote>

<footnote n="174">¹⁷⁴A. Natan, A. Benjamini, D. Naveh, L. Kronik, M. L. Tiago, S. P. Beckman, and J. R. Chelikowsky, "Real-space pseudopotential method for first principles calculations of general periodic and partially periodic systems," *Phys. Rev. B* **78**, 075109 (2008).</footnote>

<footnote n="175">¹⁷⁵A. Togo and I. Tanaka, "Spglib: A software library for crystal symmetry search," *arXiv:1808.01590* (2018).</footnote>

<footnote n="176">¹⁷⁶K. Lejaeghere, G. Bihlmayer, T. Björkman, P. Blaha, S. Blügel, V. Blum, D. Caliste, I. E. Castelli, S. J. Clark, A. Dal Corso et al., "Reproducibility in density functional theory calculations of solids," *Science* **351**, aad3000 (2016).</footnote>

<footnote n="177">¹⁷⁷J. L. Alonso, X. Andrade, P. Echenique, F. Falceto, D. Prada-Gracia, and A. Rubio, "Efficient formalism for large-scale *ab initio* molecular dynamics based on time-dependent density functional theory," *Phys. Rev. Lett.* **101**, 096403 (2008).</footnote>

<footnote n="178">¹⁷⁸M. Parrinello and A. Rahman, "Crystal structure and pair potentials: A molecular-dynamics study," *Phys. Rev. Lett.* **45**, 1196-1199 (1980).</footnote>

<footnote n="179">¹⁷⁹M. Parrinello and A. Rahman, "Polymorphic transitions in single crystals: A new molecular dynamics method," *J. Appl. Phys.* **52**, 7182-7190 (1981).</footnote>

<footnote n="180">¹⁸⁰R. M. Martin, *Electronic Structure: Basic Theory and Practical Methods* (Cambridge University Press, 2004).</footnote>

<footnote n="181">¹⁸¹See http://buildbot.net for more information about Buildbot.</footnote>
<footnote n="182">¹⁸²Y. Saad, A. Stathopoulos, J. Chelikowsky, K. Wu, and S. Öğüt, "Solution of large eigenvalue problems in electronic structure calculations," *BIT Numer. Math.* **36**, 563–578 (1996).</footnote>

<footnote n="183">¹⁸³A. Meister and C. Vömel, *Numerik Linearer Gleichungssysteme* (Vieweg, 2011).</footnote>

<footnote n="184">¹⁸⁴J. J. Mortensen, L. B. Hansen, and K. W. Jacobsen, "Real-space grid implementation of the projector augmented wave method," *Phys. Rev. B* **71**, 035109 (2005).</footnote>

<footnote n="185">¹⁸⁵A. P. Seitsonen, M. J. Puska, and R. M. Nieminen, "Real-space electronic-structure calculations: Combination of the finite-difference and conjugate-gradient methods," *Phys. Rev. B* **51**, 14057–14061 (1995).</footnote>

<footnote n="186">¹⁸⁶X. Andrade and A. Aspuru-Guzik, "Real-space density functional theory on graphical processing units: Computational approach and comparison to Gaussian basis set methods," *J. Chem. Theory Comput.* **9**, 4360–4373 (2013).</footnote>
<footnote n="182">¹⁸²Y. Saad, A. Stathopoulos, J. Chelikowsky, K. Wu, and S. Öğüt, "Solution of large eigenvalue problems in electronic structure calculations," *BIT Numer. Math.* **36**, 563–578 (1996).</footnote>

<footnote n="183">¹⁸³A. Meister and C. Vömel, *Numerik Linearer Gleichungssysteme* (Vieweg, 2011).</footnote>

<footnote n="184">¹⁸⁴J. J. Mortensen, L. B. Hansen, and K. W. Jacobsen, "Real-space grid implementation of the projector augmented wave method," *Phys. Rev. B* **71**, 035109 (2005).</footnote>

<footnote n="185">¹⁸⁵A. P. Seitsonen, M. J. Puska, and R. M. Nieminen, "Real-space electronic-structure calculations: Combination of the finite-difference and conjugate-gradient methods," *Phys. Rev. B* **51**, 14057–14061 (1995).</footnote>

<footnote n="186">¹⁸⁶X. Andrade and A. Aspuru-Guzik, "Real-space density functional theory on graphical processing units: Computational approach and comparison to Gaussian basis set methods," *J. Chem. Theory Comput.* **9**, 4360–4373 (2013).</footnote>