Sánchez Torralba, AntonioBowler, DavidMiyazaki, TsuyoshiGillan, Michael2025-01-302025-01-302009Torralba, Antonio S., et al. «Non-Self-Consistent Density-Functional Theory Exchange-Correlation Forces for GGA Functionals». Journal of Chemical Theory and Computation, vol. 5, n.o 6, junio de 2009, pp. 1499-505. DOI.org (Crossref), https://doi.org/10.1021/ct8005425.1549-961810.1021/ct8005425https://hdl.handle.net/20.500.14352/117196When using density functional theory (DFT), generalized gradient approximation (GGA) functionals are often necessary for accurate modeling of important properties of biomolecules, including hydrogen-bond strengths and relative energies of conformers. We consider the calculations of forces using non-self-consistent (NSC) methods based on the Harris−Foulkes expression for energy. We derive an expression for the GGA NSC force on atoms, valid for a hierarchy of methods based on local orbitals, and discuss its implementation in the linear scaling DFT code Conquest, using a standard (White−Bird) approach. We investigate the use of NSC structural relaxations before full self-consistent relaxations as a method for improving convergence. Example calculations for glycine and small alanine peptides suggest that NSC pre-relaxations of the structure are indeed useful to save computer effort and time.engjournal article1549-9626https://doi.org/10.1021/ct8005425https://pubs.acs.org/doi/10.1021/ct8005425restricted access577.1Density Functional TheoryOrder N algorithmsElectronic structurePseudo-atomic orbitalsFísica del estado sólidoBioquímica (Química)Química física (Química)2211 Física del Estado Sólido2302 Bioquímica2307 Química Física