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Recent developments in the general atomic and molecular electronic structure system
Barca, Giuseppe M. J., Bertoni, Colleen, Carrington, Laura, Datta, Dipayan, De Silva, Nuwan, Deustua, J. Emiliano, Fedorov, Dmitri G., Gour, Jeffrey R., Gunina, Anastasia O., Guidez, Emilie, Harville, Taylor, Irle, Stephan, Ivanic, Joe, Kowalski, Karol, Leang, Sarom S., Li, Hui, Li, Wei, Lutz, Jesse J., Magoulas, Ilias, Mato, Joani, Mironov, Vladimir, Nakata, Hiroya, Pham, Buu Q., Piecuch, Piotr, Poole, David, Pruitt, Spencer R., Rendell, Alistair P., Roskop, Luke B., Ruedenberg, Klaus, Sattasathuchana, Tosaporn, Schmidt, Michael W., Shen, Jun, Slipchenko, Lyudmila, Sosonkina, Masha, Sundriyal, Vaibhav, Tiwari, Ananta, Galvez Vallejo, Jorge L., Westheimer, Bryce, Włoch, Marta, Xu, Peng, Zahariev, Federico, Gordon, Mark S.
Published in The Journal of chemical physics (21.04.2020)
Published in The Journal of chemical physics (21.04.2020)
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NWChem: Past, present, and future
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 (14.05.2020)
Published in The Journal of chemical physics (14.05.2020)
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Recent developments in the PySCF program package
Sun, Qiming, Zhang, Xing, Banerjee, Samragni, Bao, Peng, Barbry, Marc, Blunt, Nick S., Bogdanov, Nikolay A., Booth, George H., Chen, Jia, Cui, Zhi-Hao, Eriksen, Janus J., Gao, Yang, Guo, Sheng, Hermann, Jan, Hermes, Matthew R., Koh, Kevin, Koval, Peter, Lehtola, Susi, Li, Zhendong, Liu, Junzi, Mardirossian, Narbe, McClain, James D., Motta, Mario, Mussard, Bastien, Pham, Hung Q., Pulkin, Artem, Purwanto, Wirawan, Robinson, Paul J., Ronca, Enrico, Sayfutyarova, Elvira R., Scheurer, Maximilian, Schurkus, Henry F., Smith, James E. T., Sun, Chong, Sun, Shi-Ning, Upadhyay, Shiv, Wagner, Lucas K., Wang, Xiao, White, Alec, Whitfield, James Daniel, Williamson, Mark J., Wouters, Sebastian, Yang, Jun, Yu, Jason M., Zhu, Tianyu, Berkelbach, Timothy C., Sharma, Sandeep, Sokolov, Alexander Yu, Chan, Garnet Kin-Lic
Published in The Journal of chemical physics (14.07.2020)
Published in The Journal of chemical physics (14.07.2020)
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Quantum networks based on color centers in diamond
Ruf, Maximilian, Wan, Noel H., Choi, Hyeongrak, Englund, Dirk, Hanson, Ronald
Published in Journal of applied physics (21.08.2021)
Published in Journal of applied physics (21.08.2021)
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Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
Epifanovsky, Evgeny, Gilbert, Andrew T. B., Feng, Xintian, Mardirossian, Narbe, White, Alec F., Coons, Marc P., Gan, Zhengting, Kaliman, Ilya, Kussmann, Jörg, Lange, Adrian W., Levine, Daniel S., Plasser, Felix, You, Zhi-Qiang, Alguire, Ethan, Andersen, Josefine H., Athavale, Vishikh, Barton, Dennis, Begam, Khadiza, Behn, Andrew, Carreras, Abel, Chakraborty, Romit, Chien, Alan D., Cofer-Shabica, Vale, Dasgupta, Saswata, de Wergifosse, Marc, Diedenhofen, Michael, Do, Hainam, Fatehi, Shervin, Goldey, Matthew, Gulania, Sahil, Gunina, Anastasia O., Jász, Ádám, Kaduk, Benjamin, Khistyaev, Kirill, Klunzinger, Phil, Koczor-Benda, Zsuzsanna, Koh, Joong Hoon, Kowalczyk, Tim, Kue, Karl, Kunitsa, Alexander, Lefrancois, Daniel, Lehtola, Susi, Li, Yi-Pei, Lin, Hung-Hsuan, Liu, Fenglai, Liu, Kuan-Yu, Loipersberger, Matthias, Manohar, Prashant, Markovich, Thomas, Maurer, Simon A., McLaughlin, Peter F., Menger, Maximilian F. S. J., Mewes, Stefanie A., Mullinax, J. Wayne, Paul, Suranjan K., Pavošević, Fabijan, Proynov, Emil I., Rask, Alan E., Richard, Ryan M., Rob, Fazle, Scheele, Tarek, Schneider, Matthias, Sergueev, Nickolai, Sharada, Shaama M., Skomorowski, Wojciech, Stein, Christopher J., Tao, Zhen, Tornai, Gábor J., Tsuchimochi, Takashi, Veccham, Srimukh Prasad, Wenzel, Jan, Witte, Jon, Yeganeh, Sina, Zech, Alexander, Zhang, Xing, Zhang, Yu, Coriani, Sonia, DePrince, A. Eugene, Dreuw, Andreas, Furlani, Thomas R., Jagau, Thomas-C., Jung, Yousung, Klamt, Andreas, Lambrecht, Daniel S., McCurdy, C. William, Neaton, Jeffrey B., Ochsenfeld, Christian, Parkhill, John A., Peverati, Roberto, Shao, Yihan, Slipchenko, Lyudmila V., Steele, Ryan P., Thom, Alex J. W., Van Voorhis, Troy, Wesolowski, Tomasz A., Whaley, K. Birgitta, Zimmerman, Paul M., Head-Gordon, Martin, Herbert, John M., Krylov, Anna I.
Published in The Journal of chemical physics (28.08.2021)
Published in The Journal of chemical physics (28.08.2021)
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CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
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 (21.05.2020)
Published in The Journal of chemical physics (21.05.2020)
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DeePMD-kit v2: A software package for deep potential models
Zeng, Jinzhe, Zhang, Duo, Lu, Denghui, Mo, Pinghui, Li, Zeyu, Chen, Yixiao, Rynik, Marián, Huang, Li’ang, Li, Ziyao, Shi, Shaochen, Wang, Yingze, Ye, Haotian, Tuo, Ping, Yang, Jiabin, Ding, Ye, Li, Yifan, Tisi, Davide, Zeng, Qiyu, Bao, Han, Xia, Yu, Huang, Jiameng, Muraoka, Koki, Wang, Yibo, Chang, Junhan, Yuan, Fengbo, Bore, Sigbjørn Løland, Cai, Chun, Lin, Yinnian, Wang, Bo, Xu, Jiayan, Zhu, Jia-Xin, Luo, Chenxing, Zhang, Yuzhi, Goodall, Rhys E. A., Liang, Wenshuo, Singh, Anurag Kumar, Yao, Sikai, Zhang, Jingchao, Wentzcovitch, Renata, Han, Jiequn, Liu, Jie, Jia, Weile, York, Darrin M., E, Weinan, Car, Roberto, Zhang, Linfeng, Wang, Han
Published in The Journal of chemical physics (07.08.2023)
Published in The Journal of chemical physics (07.08.2023)
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DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
Hourahine, B., Aradi, B., Blum, V., Bonafé, F., Buccheri, A., Camacho, C., Cevallos, C., Deshaye, M. Y., Dumitrică, T., Dominguez, A., Ehlert, S., Elstner, M., van der Heide, T., Hermann, J., Irle, S., Kranz, J. J., Köhler, C., Kowalczyk, T., Kubař, T., Lee, I. S., Lutsker, V., Maurer, R. J., Min, S. K., Mitchell, I., Negre, C., Niehaus, T. A., Niklasson, A. M. N., Page, A. J., Pecchia, A., Penazzi, G., Persson, M. P., Řezáč, J., Sánchez, C. G., Sternberg, M., Stöhr, M., Stuckenberg, F., Tkatchenko, A., Yu, V. W.-z., Frauenheim, T.
Published in The Journal of chemical physics (31.03.2020)
Published in The Journal of chemical physics (31.03.2020)
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Coupled-cluster techniques for computational chemistry: The CFOUR program package
Matthews, Devin A., Cheng, Lan, Harding, Michael E., Lipparini, Filippo, Stopkowicz, Stella, Jagau, Thomas-C., Szalay, Péter G., Gauss, Jürgen, Stanton, John F.
Published in The Journal of chemical physics (07.06.2020)
Published in The Journal of chemical physics (07.06.2020)
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GPAW: An open Python package for electronic structure calculations
Mortensen, Jens Jørgen, Larsen, Ask Hjorth, Kuisma, Mikael, Ivanov, Aleksei V., Taghizadeh, Alireza, Peterson, Andrew, Haldar, Anubhab, Dohn, Asmus Ougaard, Schäfer, Christian, Jónsson, Elvar Örn, Hermes, Eric D., Nilsson, Fredrik Andreas, Kastlunger, Georg, Levi, Gianluca, Jónsson, Hannes, Häkkinen, Hannu, Fojt, Jakub, Kangsabanik, Jiban, Sødequist, Joachim, Lehtomäki, Jouko, Heske, Julian, Enkovaara, Jussi, Winther, Kirsten Trøstrup, Dulak, Marcin, Melander, Marko M., Ovesen, Martin, Louhivuori, Martti, Walter, Michael, Gjerding, Morten, Lopez-Acevedo, Olga, Erhart, Paul, Warmbier, Robert, Würdemann, Rolf, Kaappa, Sami, Latini, Simone, Boland, Tara Maria, Bligaard, Thomas, Skovhus, Thorbjørn, Susi, Toma, Maxson, Tristan, Rossi, Tuomas, Chen, Xi, Schmerwitz, Yorick Leonard A., Schiøtz, Jakob, Olsen, Thomas, Jacobsen, Karsten Wedel, Thygesen, Kristian Sommer
Published in The Journal of chemical physics (07.03.2024)
Published in The Journal of chemical physics (07.03.2024)
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Modern quantum chemistry with [Open]Molcas
Aquilante, Francesco, Autschbach, Jochen, Baiardi, Alberto, Battaglia, Stefano, Borin, Veniamin A., Chibotaru, Liviu F., Conti, Irene, De Vico, Luca, Delcey, Mickaël, Fdez. Galván, Ignacio, Ferré, Nicolas, Freitag, Leon, Garavelli, Marco, Gong, Xuejun, Knecht, Stefan, Larsson, Ernst D., Lindh, Roland, Lundberg, Marcus, Malmqvist, Per Åke, Nenov, Artur, Norell, Jesper, Odelius, Michael, Olivucci, Massimo, Pedersen, Thomas B., Pedraza-González, Laura, Phung, Quan M., Pierloot, Kristine, Reiher, Markus, Schapiro, Igor, Segarra-Martí, Javier, Segatta, Francesco, Seijo, Luis, Sen, Saumik, Sergentu, Dumitru-Claudiu, Stein, Christopher J., Ungur, Liviu, Vacher, Morgane, Valentini, Alessio, Veryazov, Valera
Published in The Journal of chemical physics (07.06.2020)
Published in The Journal of chemical physics (07.06.2020)
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Less is more: Sampling chemical space with active learning
Smith, Justin S., Nebgen, Ben, Lubbers, Nicholas, Isayev, Olexandr, Roitberg, Adrian E.
Published in The Journal of chemical physics (28.06.2018)
Published in The Journal of chemical physics (28.06.2018)
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Material-based figure of merit for caloric materials
Griffith, L. D., Mudryk, Y., Slaughter, J., Pecharsky, V. K.
Published in Journal of applied physics (21.01.2018)
Published in Journal of applied physics (21.01.2018)
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Direct simulation Monte Carlo on petaflop supercomputers and beyond
Plimpton, S. J., Moore, S. G., Borner, A., Stagg, A. K., Koehler, T. P., Torczynski, J. R., Gallis, M. A.
Published in Physics of fluids (1994) (01.08.2019)
Published in Physics of fluids (1994) (01.08.2019)
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Magnetic reconnection and kinetic waves generated in the Earth's quasi-parallel bow shock
Bessho, N., Chen, L.-J., Wang, S., Hesse, M., III, L. B. Wilson, Ng, J.
Published in Physics of plasmas (01.09.2020)
Published in Physics of plasmas (01.09.2020)
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Multi-junction solar cells paving the way for super high-efficiency
Yamaguchi, Masafumi, Dimroth, Frank, Geisz, John F., Ekins-Daukes, Nicholas J.
Published in Journal of applied physics (28.06.2021)
Published in Journal of applied physics (28.06.2021)
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