Dr Nikitas Gidopoulos' 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.

Density inversion method for local basis sets without potential auxiliary functions: inverting densities from RDMFT (2022)
Journal Article
Bousiadi, S., Gidopoulos, N. I., & Lathiotakis, N. N. (2022). Density inversion method for local basis sets without potential auxiliary functions: inverting densities from RDMFT. Physical Chemistry Chemical Physics, 24(32), 19279-19286. https://doi.org/10.1039/d2cp01866g

A density inversion method is presented, to obtain the constrained, optimal, local potential that has a prescribed asymptotic behaviour and reproduces optimally any given ground-state electronic density. This work builds upon the method of [Callow et... Read More about Density inversion method for local basis sets without potential auxiliary functions: inverting densities from RDMFT.

Density functionals with spin-density accuracy for open shells (2022)
Journal Article
Callow, T., Pearce, B., & Gidopoulos, N. (2022). Density functionals with spin-density accuracy for open shells. The Journal of Chemical Physics, 156(11), Article 111101. https://doi.org/10.1063/5.0071991

Electrons in zero external magnetic field can be studied with density functional theory (DFT) or with spin-DFT (SDFT). The latter is normally used for open shell systems because its approximations appear to model better the exchange and correlation (... Read More about Density functionals with spin-density accuracy for open shells.

Enhanced electron-phonon coupling near an electronic quantum phase transition (2022)
Journal Article
Gidopoulos, N. (2022). Enhanced electron-phonon coupling near an electronic quantum phase transition. Journal of Physics: Condensed Matter, 34(14), Article 14LT01. https://doi.org/10.1088/1361-648x/ac4dbe

I construct a simple model to demonstrate that when the manyelectron quantum state of a material is near a quantum phase transition and the vibrational motion of a phonon explores the potential energy surface near the transition point, then an impene... Read More about Enhanced electron-phonon coupling near an electronic quantum phase transition.