Matches in SemOpenAlex for { <https://semopenalex.org/work/W4280621590> ?p ?o ?g. }
Showing items 1 to 84 of
84
with 100 items per page.
- W4280621590 abstract "CONQUEST is a DFT code which was designed from the beginning to enable extremely large-scale calculations on massively parallel platforms, implementing both exact and linear scaling solvers for the ground state. It uses local basis sets (both pseudo-atomic orbitals, PAOs, and systematically convergent B-splines) and sparse matrix storage and operations to ensure locality in all aspects of the calculation. Using exact diagonalisation approaches and a full PAO basis set, systems of up to 1,000 atoms can be modelled with relatively modest resources (200-500 cores), while use of multi-site support functions (MSSF) enable calculations of up to 10,000 atoms with similar resources. With linear scaling, the code demonstrates essentially perfect weak scaling (fixed atoms per process), and has been applied to over 1,000,000 atoms, scaling to nearly 200,000 cores; it has been run on both the K computer and Fugaku, among other computers. CONQUEST calculates the total energy, forces and stresses exactly, and allows structural optimisation of both ions and simulation cell. Molecular dynamics calculations within the NVE, NVT and NPT ensembles are possible with both exact diagonalisation and linear scaling[6]. The code interfaces with LibXC to implement LDA and GGA functionals, with metaGGA and hybrid functionals under development. Dispersion interactions can be included using semi-empirical methods (DFT-D2/3, TS) and vdW-DF. The polarisation can be calculated using Resta's approach." @default.
- W4280621590 created "2022-05-22" @default.
- W4280621590 creator A5004787284 @default.
- W4280621590 creator A5065240371 @default.
- W4280621590 creator A5074010791 @default.
- W4280621590 creator A5079627495 @default.
- W4280621590 date "2022-05-18" @default.
- W4280621590 modified "2023-09-28" @default.
- W4280621590 title "The CONQUEST code: large scale and linear scaling DFT" @default.
- W4280621590 doi "https://doi.org/10.48550/arxiv.2205.08941" @default.
- W4280621590 hasPublicationYear "2022" @default.
- W4280621590 type Work @default.
- W4280621590 citedByCount "0" @default.
- W4280621590 crossrefType "posted-content" @default.
- W4280621590 hasAuthorship W4280621590A5004787284 @default.
- W4280621590 hasAuthorship W4280621590A5065240371 @default.
- W4280621590 hasAuthorship W4280621590A5074010791 @default.
- W4280621590 hasAuthorship W4280621590A5079627495 @default.
- W4280621590 hasBestOaLocation W42806215901 @default.
- W4280621590 hasConcept C11413529 @default.
- W4280621590 hasConcept C121332964 @default.
- W4280621590 hasConcept C121864883 @default.
- W4280621590 hasConcept C13280743 @default.
- W4280621590 hasConcept C138885662 @default.
- W4280621590 hasConcept C170122806 @default.
- W4280621590 hasConcept C173608175 @default.
- W4280621590 hasConcept C177264268 @default.
- W4280621590 hasConcept C190475519 @default.
- W4280621590 hasConcept C195244886 @default.
- W4280621590 hasConcept C199360897 @default.
- W4280621590 hasConcept C205649164 @default.
- W4280621590 hasConcept C2524010 @default.
- W4280621590 hasConcept C2776760102 @default.
- W4280621590 hasConcept C2778755073 @default.
- W4280621590 hasConcept C2779808786 @default.
- W4280621590 hasConcept C2780175911 @default.
- W4280621590 hasConcept C33923547 @default.
- W4280621590 hasConcept C41008148 @default.
- W4280621590 hasConcept C41895202 @default.
- W4280621590 hasConcept C459310 @default.
- W4280621590 hasConcept C62520636 @default.
- W4280621590 hasConcept C95457728 @default.
- W4280621590 hasConcept C99844830 @default.
- W4280621590 hasConceptScore W4280621590C11413529 @default.
- W4280621590 hasConceptScore W4280621590C121332964 @default.
- W4280621590 hasConceptScore W4280621590C121864883 @default.
- W4280621590 hasConceptScore W4280621590C13280743 @default.
- W4280621590 hasConceptScore W4280621590C138885662 @default.
- W4280621590 hasConceptScore W4280621590C170122806 @default.
- W4280621590 hasConceptScore W4280621590C173608175 @default.
- W4280621590 hasConceptScore W4280621590C177264268 @default.
- W4280621590 hasConceptScore W4280621590C190475519 @default.
- W4280621590 hasConceptScore W4280621590C195244886 @default.
- W4280621590 hasConceptScore W4280621590C199360897 @default.
- W4280621590 hasConceptScore W4280621590C205649164 @default.
- W4280621590 hasConceptScore W4280621590C2524010 @default.
- W4280621590 hasConceptScore W4280621590C2776760102 @default.
- W4280621590 hasConceptScore W4280621590C2778755073 @default.
- W4280621590 hasConceptScore W4280621590C2779808786 @default.
- W4280621590 hasConceptScore W4280621590C2780175911 @default.
- W4280621590 hasConceptScore W4280621590C33923547 @default.
- W4280621590 hasConceptScore W4280621590C41008148 @default.
- W4280621590 hasConceptScore W4280621590C41895202 @default.
- W4280621590 hasConceptScore W4280621590C459310 @default.
- W4280621590 hasConceptScore W4280621590C62520636 @default.
- W4280621590 hasConceptScore W4280621590C95457728 @default.
- W4280621590 hasConceptScore W4280621590C99844830 @default.
- W4280621590 hasLocation W42806215901 @default.
- W4280621590 hasLocation W42806215902 @default.
- W4280621590 hasOpenAccess W4280621590 @default.
- W4280621590 hasPrimaryLocation W42806215901 @default.
- W4280621590 hasRelatedWork W2094259609 @default.
- W4280621590 hasRelatedWork W2289569302 @default.
- W4280621590 hasRelatedWork W2314314147 @default.
- W4280621590 hasRelatedWork W2561761354 @default.
- W4280621590 hasRelatedWork W2764089292 @default.
- W4280621590 hasRelatedWork W2950119333 @default.
- W4280621590 hasRelatedWork W3005610174 @default.
- W4280621590 hasRelatedWork W3106440809 @default.
- W4280621590 hasRelatedWork W4205653980 @default.
- W4280621590 hasRelatedWork W73153831 @default.
- W4280621590 isParatext "false" @default.
- W4280621590 isRetracted "false" @default.
- W4280621590 workType "article" @default.