Roadmap on Electronic Structure Codes in the Exascale Era

Authors: Gavini, Vikram, Baroni, Stefano, Blum, Volker, Bowler, David R., Buccheri, Alexander, Chelikowsky, James R., Das, Sambit, Dawson, William, Delugas, Pietro, Dogan, Mehmet, Draxl, Claudia, Galli, Giulia, Genovese, Luigi, Giannozzi, Paolo, Giantomassi, Matteo, Gonze, Xavier, Govoni, Marco, Gulans, Andris, Gygi, François, Herbert, John M., Kokott, Sebastian, Kühne, Thomas D., Liou, Kai-Hsin, Miyazaki, Tsuyoshi, Motamarri, Phani, Nakata, Ayako, Pask, John E., Plessl, Christian, Ratcliff, Laura E., Richard, Ryan M., Rossi, Mariana, Schade, Robert, Scheffler, Matthias, Schütt, Ole, Suryanarayana, Phanish, Torrent, Marc, Truflandier, Lionel, Windus, Theresa L., Xu, Qimen, Yu, Victor W. -Z., Perez, Danny

Subject Terms: Condensed Matter - Materials Science, Physics - Computational Physics

Access URL: http://arxiv.org/abs/2209.12747

Density Functional Theory for Electronic Excited States

Authors: Herbert, John M.

Subject Terms: Physics - Chemical Physics

Access URL: http://arxiv.org/abs/2204.10135

Dielectric continuum methods for quantum chemistry

Authors: Herbert, John M.

Source: WIREs Comput. Mol. Sci. 11, e1519 (2021)

Subject Terms: Physics - Chemical Physics

Access URL: http://arxiv.org/abs/2203.06846

Assessing the domain-based local pair natural orbital (DLPNO) approximation for non-covalent interactions in sizable supramolecular complexes.

Authors: Gray, Montgomery¹ (AUTHOR), Herbert, John M.¹ (AUTHOR) herbert@chemistry.ohio-state.edu

Source: Journal of Chemical Physics. 8/7/2024, Vol. 161 Issue 5, p1-19. 19p.

Subject Terms: *COUPLED-cluster theory, *NATURAL orbitals, *MOLECULAR size, *PERTURBATION theory, *ELECTRON density

Chapter One - Density functional theory for van der Waals complexes: Size matters

Authors: Gray, Montgomery, Herbert, John M.

Source: In Annual Reports in Computational Chemistry 2024 20:1-61

The Poisson-Boltzmann model for implicit solvation of electrolyte solutions: Quantum chemical implementation and assessment via Sechenov coefficients

Authors: Stein, Christopher J., Herbert, John M., Head-Gordon, Martin

Subject Terms: Physics - Computational Physics, Physics - Chemical Physics

Access URL: http://arxiv.org/abs/1910.03668

Fractional-Electron and Transition-Potential Methods for Core-to-Valence Excitation Energies Using Density Functional Theory

Authors: Jana, Subrata, Herbert, John M.

Source: Journal of chemical theory and computation. 19(13):4100-4113

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN633105337&indx=1&recIds=ETOCRN633105337

Origins of Offset-Stacking in Porous Frameworks

Authors: Gray, Montgomery, Herbert, John M.

Source: Journal of physical chemistry.C. 127(5):2675-2686

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN631698772&indx=1&recIds=ETOCRN631698772

Academic free speech or right-wing grievance?

Authors: Herbert, John M.

Source: Digital discovery. 2(2):260-297

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100179155375.0x000001&indx=1&recIds=ETOCvdc_100179155375.0x000001

A new parameterization of the DFT/CIS method with applications to core-level spectroscopy.

Authors: Mandal, Aniket, Berquist, Eric J., Herbert, John M.

Source: Journal of Chemical Physics; 7/28/2024, Vol. 161 Issue 4, p1-15, 15p

Untangling Sources of Error in the Density-Functional Many-Body Expansion.

Authors: Broderick, Dustin R., Herbert, John M.

Source: Journal of Physical Chemistry Letters; 3/20/2025, Vol. 16 Issue 11, p2793-2799, 7p

Simplified Tuning of Long-Range Corrected Time-Dependent Density Functional Theory.

Authors: Mandal, Aniket, Herbert, John M.

Source: Journal of Physical Chemistry Letters; 3/13/2025, Vol. 16 Issue 10, p2672-2680, 9p

Comprehensive Basis-Set Testing of Extended Symmetry-Adapted Perturbation Theory and Assessment of Mixed-Basis Combinations to Reduce Cost

Authors: Gray, Montgomery, Herbert, John M.

Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 18(4):2308-2330

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN632741494&indx=1&recIds=ETOCRN632741494

Systematic Evaluation of Counterpoise Correction in Density Functional Theory

Authors: Gray, Montgomery, Bowling, Paige E., Herbert, John M.

Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 18(11):6742-6756

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN632738913&indx=1&recIds=ETOCRN632738913

Scalable generalized screening for high-order terms in the many-body expansion: Algorithm, open-source implementation, and demonstration.

Authors: Broderick, Dustin R.¹ (AUTHOR), Herbert, John M.¹ (AUTHOR) herbert@chemistry.ohio-state.edu

Source: Journal of Chemical Physics. 11/7/2023, Vol. 159 Issue 17, p1-12. 12p.

Subject Terms: *ELECTRONIC structure, *ALGORITHMS, *STRUCTURAL analysis (Engineering), *QUANTUM chemistry, *APPLICATION software, *COMPUTER workstation clusters

Substituent and Heteroatom Effects on π–π Interactions: Evidence That Parallel-Displaced π‑Stacking is Not Driven by Quadrupolar Electrostatics.

Authors: Schramm, Brandon, Gray, Montgomery, Herbert, John M.

Source: Journal of the American Chemical Society; 1/29/2025, Vol. 147 Issue 4, p3243-3260, 18p

Quick-and-Easy Validation of Protein–Ligand Binding Models Using Fragment-Based Semiempirical Quantum Chemistry.

Authors: Bowling, Paige E., Broderick, Dustin R., Herbert, John M.

Source: Journal of Chemical Information & Modeling; 1/27/2025, Vol. 65 Issue 2, p937-949, 13p

Probing Interfacial Effects on Ionization Energies: The Surprising Banality of Anion—Water Hydrogen Bonding at the Air/Water Interface

Authors: Paul, Suranjan K., Herbert, John M.

Source: Journal of the American Chemical Society. 143(27):10189-10202

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN627055053&indx=1&recIds=ETOCRN627055053

Vibrational exciton delocalization precludes the use of infrared intensities as proxies for surfactant accumulation on aqueous surfacesElectronic supplementary information (ESI) available: Additional supporting data from the experiments and details of the theoretical model. See DOI: 10.1039/d1sc01276b

Authors: Carter-Fenk, Kimberly A., Carter-Fenk, Kevin, Fiamingo, Michelle E., Allen, Heather C., Herbert, John M.

Source: Chemical science. 12(24):8320-8332

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100121856101.0x000001&indx=1&recIds=ETOCvdc_100121856101.0x000001

Natural Charge-Transfer Analysis: Eliminating Spurious Charge-Transfer States in Time-Dependent Density Functional Theory via Diabatization, with Application to Projection-Based Embedding

Authors: Carter-Fenk, Kevin, Mundy, Christopher J., Herbert, John M.

Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 17(7):4195-4210

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN632736823&indx=1&recIds=ETOCRN632736823