A foundation model for atomistic materials chemistry

Autor: Batatia, Ilyes, Benner, Philipp, Chiang, Yuan, Elena, Alin M., Kovács, Dávid P., Riebesell, Janosh, Advincula, Xavier R., Asta, Mark, Avaylon, Matthew, Baldwin, William J., Berger, Fabian, Bernstein, Noam, Bhowmik, Arghya, Blau, Samuel M., Cărare, Vlad, Darby, James P., De, Sandip, Della Pia, Flaviano, Deringer, Volker L., Elijošius, Rokas, El-Machachi, Zakariya, Falcioni, Fabio, Fako, Edvin, Ferrari, Andrea C., Genreith-Schriever, Annalena, George, Janine, Goodall, Rhys E. A., Grey, Clare P., Grigorev, Petr, Han, Shuang, Handley, Will, Heenen, Hendrik H., Hermansson, Kersti, Holm, Christian, Jaafar, Jad, Hofmann, Stephan, Jakob, Konstantin S., Jung, Hyunwook, Kapil, Venkat, Kaplan, Aaron D., Karimitari, Nima, Kermode, James R., Kroupa, Namu, Kullgren, Jolla, Kuner, Matthew C., Kuryla, Domantas, Liepuoniute, Guoda, Margraf, Johannes T., Magdău, Ioan-Bogdan, Michaelides, Angelos, Moore, J. Harry, Naik, Aakash A., Niblett, Samuel P., Norwood, Sam Walton, O'Neill, Niamh, Ortner, Christoph, Persson, Kristin A., Reuter, Karsten, Rosen, Andrew S., Schaaf, Lars L., Schran, Christoph, Shi, Benjamin X., Sivonxay, Eric, Stenczel, Tamás K., Svahn, Viktor, Sutton, Christopher, Swinburne, Thomas D., Tilly, Jules, van der Oord, Cas, Varga-Umbrich, Eszter, Vegge, Tejs, Vondrák, Martin, Wang, Yangshuai, Witt, William C., Zills, Fabian, Csányi, Gábor

Machine-learned force fields have transformed the atomistic modelling of materials by enabling simulations of ab initio quality on unprecedented time and length scales. However, they are currently limited by: (i) the significant computational and hum

Externí odkaz: http://arxiv.org/abs/2401.00096

Revealing quasi-excitations in the low-density homogeneous electron gas with model exchange-correlation kernels

Autor: Kaplan, Aaron D., Ruzsinszky, Adrienn

Time-dependent density functional theory (TDDFT) within the linear response regime provides a solid mathematical framework to capture excitations. The accuracy of the theory, however, largely depends on the approximations for the exchange-correlation

Externí odkaz: http://arxiv.org/abs/2308.15392

Unconventional Error Cancellation Explains the Success of Hartree-Fock Density Functional Theory for Barrier Heights

Autor: Kanungo, Bikash, Kaplan, Aaron D., Shahi, Chandra, Gavini, Vikram, Perdew, John P.

Energy barriers, which control the rates of chemical reactions, are seriously underestimated by computationally-efficient semi-local approximations for the exchange-correlation energy. The accuracy of a semi-local density functional approximation is

Externí odkaz: http://arxiv.org/abs/2303.05318

Testing the r$^2$SCAN density functional for the thermodynamic stability of solids with and without a van der Waals correction

Autor: Kothakonda, Manish, Kaplan, Aaron D., Isaacs, Eric B., Bartel, Christopher J., Furness, James W., Ning, Jinliang, Wolverton, Chris, Perdew, John P., Sun, Jianwei

A central aim of materials discovery is an accurate and numerically reliable description of thermodynamic properties, such as the enthalpies of formation and decomposition. The r$^2$SCAN revision of the strongly constrained and appropriately normed (

Externí odkaz: http://arxiv.org/abs/2208.02841

Predictive Power of the Exact Constraints and Appropriate Norms in Density Functional Theory

Autor: Kaplan, Aaron D., Levy, Mel, Perdew, John P.

Ground-state Kohn-Sham density functional theory provides, in principle, the exact ground-state energy and electronic spin-densities of real interacting electrons in a static external potential. In practice, the exact density functional for the excha

Externí odkaz: http://arxiv.org/abs/2207.03855