Outputs (4)

DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science (2022)
Journal Article
Teale, A. M., Helgaker, T., Savin, A., Adano, C., Aradi, B., Arbuznikov, A. V., Ayers, P., Baerends, E. J., Barone, V., Calaminici, P., Cances, E., Carter, E. A., Chattaraj, P. K., Chermette, H., Ciofini, I., Crawford, T. D., De Proft, F., Dobson, J., Draxl, C., Frauenheim, T., …Yang, W. (2022). DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science. Physical Chemistry Chemical Physics, 24(47), 28700-28781. https://doi.org/10.1039/d2cp02827a

In this paper, the history, present status, and future of density-functional theory (DFT) is informally reviewed and discussed by 70 workers in the field, including molecular scientists, materials scientists, method developers and practitioners. The... Read More about DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science.

Description of exchange and correlation in the strongly inhomogeneous electron gas using a nonlocal density functional (2002)
Journal Article
Rushton, P., Tozer, D., & Clark, S. (2002). Description of exchange and correlation in the strongly inhomogeneous electron gas using a nonlocal density functional. Physical review B, 65(19), Article 193106. https://doi.org/10.1103/physrevb.65.193106

Nonlocal density-functional description of exchange and correlation in silicon (2002)
Journal Article
Rushton, P., Tozer, D., & Clark, S. (2002). Nonlocal density-functional description of exchange and correlation in silicon. Physical review B, 65(23), Article 235203. https://doi.org/10.1103/physrevb.65.235203

Density-functional calculations of semiconductor properties using a semiempirical exchange-correlation functional (2001)
Journal Article
Rushton, P., Clark, S., & Tozer, D. (2001). Density-functional calculations of semiconductor properties using a semiempirical exchange-correlation functional. Physical Review B, 63(11), Article 115206. https://doi.org/10.1103/physrevb.63.115206

We investigate the applicability of the semiempirical Hamprecht-Cohen-Tozer-Handy (HCTH) exchange-correlation functional, which was optimized by fitting to molecular systems, to the calculation of semiconductor lattice constants, bulk moduli, cohesiv... Read More about Density-functional calculations of semiconductor properties using a semiempirical exchange-correlation functional.