CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

by Kühne, Thomas D., Iannuzzi, Marcella, Del Ben, Mauro, Rybkin, Vladimir V., Seewald, Patrick, Stein, Frederick, Laino, Teodoro, Khaliullin, Rustam Z., Schütt, Ole, Schiffmann, Florian, Golze, Dorothea, Wilhelm, Jan, Chulkov, Sergey, Bani-Hashemian, Mohammad Hossein, Weber, Valéry, Borštnik, Urban, Taillefumier, Mathieu, Jakobovits, Alice Shoshana, Lazzaro, Alfio, Pabst, Hans, Müller, Tiziano, Schade, Robert, Guidon, Manuel, Andermatt, Samuel, Holmberg, Nico, Schenter, Gregory K., Hehn, Anna, Bussy, Augustin, Belleflamme, Fabian, Tabacchi, Gloria, Glöß, Andreas, Lass, Michael, Bethune, Iain, Mundy, Christopher J., Plessl, Christian, Watkins, Matt, VandeVondele, Joost, Krack, Matthias, Hutter, Jürg
Published in The Journal of chemical physics

TRAVIS—A free analyzer for trajectories from molecular simulation

by Brehm, M., Thomas, M., Gehrke, S., Kirchner, B.
Published in The Journal of chemical physics

Heterogeneous parallelization and acceleration of molecular dynamics simulations in GROMACS

by Páll, Szilárd, Zhmurov, Artem, Bauer, Paul, Abraham, Mark, Lundborg, Magnus, Gray, Alan, Hess, Berk, Lindahl, Erik
Published in The Journal of chemical physics

Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CC...

by Guo, Yang, Riplinger, Christoph, Becker, Ute, Liakos, Dimitrios G., Minenkov, Yury, Cavallo, Luigi, Neese, Frank
Published in The Journal of chemical physics

Recursive evaluation and iterative contraction of N-body equivariant features

by Nigam, Jigyasa, Pozdnyakov, Sergey, Ceriotti, Michele
Published in The Journal of chemical physics

TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

by Balasubramani, Sree Ganesh, Chen, Guo P., Coriani, Sonia, Diedenhofen, Michael, Frank, Marius S., Franzke, Yannick J., Furche, Filipp, Grotjahn, Robin, Harding, Michael E., Hättig, Christof, Hellweg, Arnim, Helmich-Paris, Benjamin, Holzer, Christof, Huniar, Uwe, Kaupp, Martin, Marefat Khah, Alireza, Karbalaei Khani, Sarah, Müller, Thomas, Mack, Fabian, Nguyen, Brian D., Parker, Shane M., Perlt, Eva, Rappoport, Dmitrij, Reiter, Kevin, Roy, Saswata, Rückert, Matthias, Schmitz, Gunnar, Sierka, Marek, Tapavicza, Enrico, Tew, David P., van Wüllen, Christoph, Voora, Vamsee K., Weigend, Florian, Wodyński, Artur, Yu, Jason M.
Published in The Journal of chemical physics

Quantum orbital-optimized unitary coupled cluster methods in the strongly correlated regime: Can quantum algorithms outperform their classical equivalents?

by Sokolov, Igor O., Barkoutsos, Panagiotis Kl, Ollitrault, Pauline J., Greenberg, Donny, Rice, Julia, Pistoia, Marco, Tavernelli, Ivano
Published in The Journal of chemical physics

NWChem: Past, present, and future

by Aprà, E., Bylaska, E. J., de Jong, W. A., Govind, N., Straatsma, T. P., Valiev, M., van Dam, H. J. J., Alexeev, Y., Anchell, J., Aquino, F. W., Autschbach, J., Bauman, N. P., Becca, J. C., Bernholdt, D. E., Bhaskaran-Nair, K., Bogatko, S., Borowski, P., Boschen, J., Brabec, J., Bruner, A., Chen, Y., Chuev, G. N., Cramer, C. J., Daily, J., Deegan, M. J. O., Dunning, T. H., Dupuis, M., Dyall, K. G., Fann, G. I., Fischer, S. A., Fonari, A., Früchtl, H., Gagliardi, L., Garza, J., Ghosh, S., Götz, A. W., Hammond, J., Helms, V., Hermes, E. D., Hirao, K., Hirata, S., Jacquelin, M., Jensen, L., Johnson, B. G., Jónsson, H., Klemm, M., Kobayashi, R., Krishnamoorthy, S., Krishnan, M., Lin, Z., Lins, R. D., Littlefield, R. J., Logsdail, A. J., Lopata, K., Marenich, A. V., Martin del Campo, J., Mejia-Rodriguez, D., Moore, J. E., Mullin, J. M., Nakajima, T., Nascimento, D. R., Nichols, P. J., Nieplocha, J., Otero-de-la-Roza, A., Palmer, B., Pirojsirikul, T., Peng, B., Peverati, R., Pittner, J., Pollack, L., Sadayappan, P., Schatz, G. C., Shelton, W. A., Silverstein, D. W., Smith, D. M. A., Soares, T. A., Song, D., Swart, M., Taylor, H. L., Thomas, G. S., Tipparaju, V., Truhlar, D. G., Tsemekhman, K., Van Voorhis, T., Vázquez-Mayagoitia, Á., Verma, P., Villa, O., Vishnu, A., Vogiatzis, K. D., Wang, D., Weare, J. H., Williamson, M. J., Windus, T. L., Woliński, K., Wu, Q., Yang, C., Yu, Q., Zacharias, M., Zhang, Z., Zhao, Y.
Published in The Journal of chemical physics

Low communication high performance ab initio density matrix renormalization group algorithms

by Zhai, Huanchen, Chan, Garnet Kin-Lic
Published in The Journal of chemical physics

Operator learning for predicting multiscale bubble growth dynamics

by Lin, Chensen, Li, Zhen, Lu, Lu, Cai, Shengze, Maxey, Martin, Karniadakis, George Em
Published in The Journal of chemical physics

Unsupervised learning for local structure detection in colloidal systems

by Boattini, Emanuele, Dijkstra, Marjolein, Filion, Laura
Published in The Journal of chemical physics

Unsupervised machine learning in atomistic simulations, between predictions and understanding

by Ceriotti, Michele
Published in The Journal of chemical physics

Fast semistochastic heat-bath configuration interaction

by Li, Junhao, Otten, Matthew, Holmes, Adam A., Sharma, Sandeep, Umrigar, C. J.
Published in The Journal of chemical physics

Variational and diffusion quantum Monte Carlo calculations with the CASINO code

by Needs, R. J., Towler, M. D., Drummond, N. D., López Ríos, P., Trail, J. R.
Published in The Journal of chemical physics

Identification of slow molecular order parameters for Markov model construction

by Pérez-Hernández, Guillermo, Paul, Fabian, Giorgino, Toni, De Fabritiis, Gianni, Noé, Frank
Published in The Journal of chemical physics

Unbiasing the initiator approximation in full configuration interaction quantum Monte Carlo

by Ghanem, Khaldoon, Lozovoi, Alexander Y., Alavi, Ali
Published in The Journal of chemical physics

Selected configuration interaction dressed by perturbation

by Garniron, Yann, Scemama, Anthony, Giner, Emmanuel, Caffarel, Michel, Loos, Pierre-François
Published in The Journal of chemical physics

Pressure control using stochastic cell rescaling

by Bernetti, Mattia, Bussi, Giovanni
Published in The Journal of chemical physics

Excited states using semistochastic heat-bath configuration interaction

by Holmes, Adam A., Umrigar, C. J., Sharma, Sandeep
Published in The Journal of chemical physics

ReSpect: Relativistic spectroscopy DFT program package

by Repisky, Michal, Komorovsky, Stanislav, Kadek, Marius, Konecny, Lukas, Ekström, Ulf, Malkin, Elena, Kaupp, Martin, Ruud, Kenneth, Malkina, Olga L., Malkin, Vladimir G.
Published in The Journal of chemical physics