RT Journal Article
T1 Non-self-consistent density-functional theory exchange-correlation forces for GGA functionals
A1 Sánchez Torralba, Antonio
A1 Bowler, David
A1 Miyazaki, Tsuyoshi
A1 Gillan, Michael
AB When 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.
PB ACS Publications
SN 1549-9618
YR 2009
FD 2009
LK https://hdl.handle.net/20.500.14352/117196
UL https://hdl.handle.net/20.500.14352/117196
LA eng
NO Torralba, 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.
NO Fundación Ramón Areces
NO MEXT Ministry of Education, Culture, Sports, Science and Technology of Japan
NO EPSRC Engineering and Physical Sciences Research Council of the United Kingdom
DS Docta Complutense
RD 11 abr 2025