The gradient of the total energy for met
✍
Miklos Kertesz
📂
Article
📅
1984
🏛
Elsevier Science
🌐
English
⚖ 243 KB
## A new term occurs in Ihe evprsssion for the gradient of the total encr\_ey in Hartree-Fock thsory with respecr to the nuclear coordinates for systems with psrtially filled energy bands. This is due to the chzuqes of the ground s131e contigumtion upon geometry for metals; the numerical work to e