Loading…
Roadmap on Machine learning in electronic structure
Kulik, H J, Hammerschmidt, T, Schmidt, J, Botti, S, Marques, M A L, Boley, M, Scheffler, M, Todorović, M, Rinke, P, Oses, C, Smolyanyuk, A, Curtarolo, S, Tkatchenko, A, Bartók, A P, Manzhos, S, Ihara, M, Carrington, T, Behler, J, Isayev, O, Veit, M, Grisafi, A, Nigam, J, Ceriotti, M, Schütt, K T, Westermayr, J, Gastegger, M, Maurer, R J, Kalita, B, Burke, K, Nagai, R, Akashi, R, Sugino, O, Hermann, J, Noé, F, Pilati, S, Draxl, C, Kuban, M, Rigamonti, S, Scheidgen, M, Esters, M, Hicks, D, Toher, C, Balachandran, P V, Tamblyn, I, Whitelam, S, Bellinger, C, Ghiringhelli, L M
Published in Electronic Structure (01.06.2022)
Published in Electronic Structure (01.06.2022)
Get full text
Journal Article
Loading…
The physical significance of imaginary phonon modes in crystals
Pallikara, Ioanna, Kayastha, Prakriti, Skelton, Jonathan M, Whalley, Lucy D
Published in Electronic Structure (01.09.2022)
Published in Electronic Structure (01.09.2022)
Get full text
Journal Article
Loading…
Loading…
Bethe–Salpeter equation for absorption and scattering spectroscopy: implementation in the exciting code
Vorwerk, Christian, Aurich, Benjamin, Cocchi, Caterina, Draxl, Claudia
Published in Electronic structure (21.08.2019)
Published in Electronic structure (21.08.2019)
Get full text
Journal Article
Loading…
Loading…
Hartree theory calculations of quasiparticle properties in twisted bilayer graphene
Goodwin, Zachary A H, Vitale, Valerio, Liang, Xia, Mostofi, Arash A, Lischner, Johannes
Published in Electronic Structure (01.09.2020)
Published in Electronic Structure (01.09.2020)
Get full text
Journal Article
Loading…
Designing catalysts for water splitting based on electronic structure considerations
Razek, Sara Abdel, Popeil, Melissa R, Wangoh, Linda, Rana, Jatinkumar, Suwandaratne, Nuwanthi, Andrews, Justin L., Watson, David F, Banerjee, Sarbajit, Piper, Louis F J
Published in Electronic Structure (01.06.2020)
Published in Electronic Structure (01.06.2020)
Get full text
Journal Article
Loading…
Loading…
Subspace methods for electronic structure simulations on quantum computers
Motta, Mario, Kirby, William, Liepuoniute, Ieva, Sung, Kevin J, Cohn, Jeffrey, Mezzacapo, Antonio, Klymko, Katherine, Nguyen, Nam, Yoshioka, Nobuyuki, Rice, Julia E
Published in Electronic structure (01.03.2024)
Published in Electronic structure (01.03.2024)
Get full text
Journal Article
Loading…
Defects in WS2 monolayer calculated with a nonlocal functional: any difference from GGA?
Kieczka, Daria, Durrant, Thomas, Milton, Katherine, Goh, Kuan Eng Johnson, Bosman, Michel, Shluger, Alexander
Published in Electronic Structure (01.06.2023)
Published in Electronic Structure (01.06.2023)
Get full text
Journal Article
Loading…
Loading…
Inorganic–organic interfaces in hybrid solar cells
Niederhausen, Jens, Mazzio, Katherine A, MacQueen, Rowan W
Published in Electronic Structure (01.09.2021)
Published in Electronic Structure (01.09.2021)
Get full text
Journal Article
Loading…
Training models using forces computed by stochastic electronic structure methods
Ceperley, David M, Jensen, Scott, Yang, Yubo, Niu, Hongwei, Pierleoni, Carlo, Holzmann, Markus
Published in Electronic Structure (01.03.2024)
Published in Electronic Structure (01.03.2024)
Get full text
Journal Article
Loading…
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, Windus, Theresa L.
Published in Electronic Structure (01.12.2024)
Published in Electronic Structure (01.12.2024)
Get full text
Journal Article
Loading…
Loading…
Ensemble variational Monte Carlo for optimization of correlated excited state wave functions
Wheeler, William A, Kleiner, Kevin G, Wagner, Lucas K
Published in Electronic structure (01.06.2024)
Published in Electronic structure (01.06.2024)
Get full text
Journal Article
Loading…
Loading…