Journal
PHYSICAL REVIEW B
Volume 92, Issue 7, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.92.075106
Keywords
-
Funding
- Royal Society
- Gonville Caius College
- Engineering and Physical Sciences Research Council [EP/J017639/1, 1162521, EP/F032773/1, EP/K037870/1] Funding Source: researchfish
- EPSRC [EP/F032773/1, EP/K037870/1, EP/J017639/1] Funding Source: UKRI
Ask authors/readers for more resources
We propose a pseudopotential for the electron-electron Coulomb interaction to improve the efficiency of many-body electronic structure calculations. The pseudopotential accurately replicates the scattering properties of the Coulomb interaction, and recovers the analytical solution for two electrons in a parabolic trap. A case study for the homogeneous electron gas using the diffusion Monte Carlo and configuration interaction methods recovers highly accurate values for the ground state energy, and the smoother potential reduces the computational cost by a factor of similar to 30. Finally, we demonstrate the use of the pseudopotential to study isolated lithium and beryllium atoms.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available