Simulations of minerals using density-functional theory based on atomic orbitals for linear scaling by Craig, MS, Warren, M, Dove, M, Gale, J, Sanchez-Portal, D, Ordejon, P, Soler, J, Artacho, E

eScience for molecular-scale simulations and the eMinerals project. by Salje, E, Artacho, E, Austen, K, Bruin, R, Calleja, M, Chappell, H, Chiang, G, Dove, M, Frame, I, Goodwin, A, Kleese van Dam, K, Marmier, A, Parker, S, Pruneda, J, Todorov, I, Trachenko, K, Tyer, R, Walker, A, White, T