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Hierarchical modeling of molecular energies using a deep neural network
Lubbers, Nicholas, Smith, Justin S., Barros, Kipton
Published in The Journal of chemical physics (28.06.2018)
Published in The Journal of chemical physics (28.06.2018)
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Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory
Riplinger, Christoph, Pinski, Peter, Becker, Ute, Valeev, Edward F., Neese, Frank
Published in The Journal of chemical physics (14.01.2016)
Published in The Journal of chemical physics (14.01.2016)
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Intermolecular interactions in optical cavities: An ab initio QED study
Haugland, Tor S., Schäfer, Christian, Ronca, Enrico, Rubio, Angel, Koch, Henrik
Published in The Journal of chemical physics (07.03.2021)
Published in The Journal of chemical physics (07.03.2021)
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Coarse graining molecular dynamics with graph neural networks
Husic, Brooke E., Charron, Nicholas E., Lemm, Dominik, Wang, Jiang, Pérez, Adrià, Majewski, Maciej, Krämer, Andreas, Chen, Yaoyi, Olsson, Simon, de Fabritiis, Gianni, Noé, Frank, Clementi, Cecilia
Published in The Journal of chemical physics (21.11.2020)
Published in The Journal of chemical physics (21.11.2020)
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Operator learning for predicting multiscale bubble growth dynamics
Lin, Chensen, Li, Zhen, Lu, Lu, Cai, Shengze, Maxey, Martin, Karniadakis, George Em
Published in The Journal of chemical physics (14.03.2021)
Published in The Journal of chemical physics (14.03.2021)
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Understanding chemical and physical mechanisms in atomic layer deposition
Richey, Nathaniel E., de Paula, Camila, Bent, Stacey F.
Published in The Journal of chemical physics (31.01.2020)
Published in The Journal of chemical physics (31.01.2020)
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Perspective: How good is DFT for water?
Gillan, Michael J., Alfè, Dario, Michaelides, Angelos
Published in The Journal of chemical physics (07.04.2016)
Published in The Journal of chemical physics (07.04.2016)
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Sparse learning of stochastic dynamical equations
Boninsegna, Lorenzo, Nüske, Feliks, Clementi, Cecilia
Published in The Journal of chemical physics (28.06.2018)
Published in The Journal of chemical physics (28.06.2018)
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The ONETEP linear-scaling density functional theory program
Prentice, Joseph C. A., Aarons, Jolyon, Womack, James C., Allen, Alice E. A., Andrinopoulos, Lampros, Anton, Lucian, Bell, Robert A., Bhandari, Arihant, Bramley, Gabriel A., Charlton, Robert J., Clements, Rebecca J., Cole, Daniel J., Constantinescu, Gabriel, Corsetti, Fabiano, Dubois, Simon M.-M., Duff, Kevin K. B., Escartín, José María, Greco, Andrea, Hill, Quintin, Lee, Louis P., Linscott, Edward, O’Regan, David D., Phipps, Maximillian J. S., Ratcliff, Laura E., Serrano, Álvaro Ruiz, Tait, Edward W., Teobaldi, Gilberto, Vitale, Valerio, Yeung, Nelson, Zuehlsdorff, Tim J., Dziedzic, Jacek, Haynes, Peter D., Hine, Nicholas D. M., Mostofi, Arash A., Payne, Mike C., Skylaris, Chris-Kriton
Published in The Journal of chemical physics (07.05.2020)
Published in The Journal of chemical physics (07.05.2020)
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QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo
Kent, P. R. C., Annaberdiyev, Abdulgani, Benali, Anouar, Bennett, M. Chandler, Landinez Borda, Edgar Josué, Doak, Peter, Hao, Hongxia, Jordan, Kenneth D., Krogel, Jaron T., Kylänpää, Ilkka, Lee, Joonho, Luo, Ye, Malone, Fionn D., Melton, Cody A., Mitas, Lubos, Morales, Miguel A., Neuscamman, Eric, Reboredo, Fernando A., Rubenstein, Brenda, Saritas, Kayahan, Upadhyay, Shiv, Wang, Guangming, Zhang, Shuai, Zhao, Luning
Published in The Journal of chemical physics (07.05.2020)
Published in The Journal of chemical physics (07.05.2020)
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Variational and diffusion quantum Monte Carlo calculations with the CASINO code
Needs, R. J., Towler, M. D., Drummond, N. D., López Ríos, P., Trail, J. R.
Published in The Journal of chemical physics (21.04.2020)
Published in The Journal of chemical physics (21.04.2020)
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