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GPAW: an Open Python Package for Electronic-Structure Calculations

Jens Jorgen Mortensen,Ask Hjorth Larsen,Mikael Kuisma,Aleksei V. Ivanov,Alireza Taghizadeh,Andrew Peterson,Anubhab Haldar,Asmus Ougaard Dohn,Christian Schafer,Elvar Orn Jonsson,Eric D. Hermes,Fredrik Andreas Nilsson,Georg Kastlunger,Gianluca Levi,Hannes Jonsson,Hannu Hakkinen,Jakub Fojt,Jiban Kangsabanik,Joachim Sodequist,Jouko Lehtomaki,Julian Heske,Jussi Enkovaara,Kirsten Trostrup Winther,Marcin Dulak,Marko M. Melander,Martin Ovesen, Martti Louhivuori,Michael Walter,Morten Gjerding,Olga Lopez-Acevedo,Paul Erhart,Robert Warmbier, Rolf Wuerdemann,Sami Kaappa,Simone Latini, Tara Maria Boland,Thomas Bligaard,Thorbjorn Skovhus,Toma Susi,Tristan Maxson,Tuomas Rossi,Xi Chen,Yorick Leonard A. Schmerwitz,Jakob Schiotz,Thomas Olsen,Karsten Wedel Jacobsen,Kristian Sommer Thygesen

JOURNAL OF CHEMICAL PHYSICS（2024）

引用 43|浏览87
关键词
Electronic Structure Calculations,Computational Chemistry,Molecular Simulations
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