Roadmap on methods and software for electronic structure based simulations in chemistry and materials

Blum, Volker; Asahi, Ryoji; Autschbach, Jochen; Bannwarth, Christoph; Bihlmayer, Gustav; Blügel, Stefan; Burns, Lori A; Crawford, T Daniel; Dawson, William; de Jong, Wibe Albert; Draxl, Claudia; Filippi, Claudia; Genovese, Luigi; Giannozzi, Paolo; Govind, Niranjan; Hammes-Schiffer, Sharon; Hammond, Jeff R; Hourahine, Benjamin; Jain, Anubhav; Kanai, Yosuke; Kent, Paul R C; Larsen, Ask Hjorth; Lehtola, Susi; Li, Xiaosong; Lindh, Roland; Maeda, Satoshi; Makri, Nancy; Moussa, Jonathan; Nakajima, Takahito; Nash, Jessica A; Oliveira, Micael J T; Patel, Pansy D; Pizzi, Giovanni; Pourtois, Geoffrey; Pritchard, Benjamin P; Rabani, Eran; Reiher, Markus; Reining, Lucia; Ren, Xinguo; Rossi, Mariana; Schlegel, H Bernhard; Seriani, Nicola; Slipchenko, Lyudmila V; Thom, Alexander; Valeev, Edward F; Van Troeye, Benoit; Visscher, Lucas; Vlček, Vojtěch; Werner, Hans-Joachim; Williams-Young, David B

doi:10.1088/2516-1075/ad48ec

Roadmap on methods and software for electronic structure based simulations in chemistry and materials

This Roadmap article provides a succinct, comprehensive overview of the state of electronic structure (ES) methods and software for molecular and materials simulations. Seventeen distinct sections collect insights by 51 leading scientists in the field. Each contribution addresses the status of a …