TY - JOUR
T1 - Born–Oppenheimer Potential Energy Surfaces for Kohn–Sham Models in the Local Density Approximation
AU - Goto, Yukimi
N1 - Funding Information:
The author wishes to express her thanks to Tetsuo Hatsuda, Tomoya Naito, Shu Nakamura, and Takeru Yokota for helpful comments concerning the introduction. She also thanks the anonymous referees for pointing out many errors and for helpful suggestions that improved the paper.
Publisher Copyright:
© 2021, Springer Nature Switzerland AG.
PY - 2022/5
Y1 - 2022/5
N2 - We show that the Born–Oppenheimer potential energy surface in Kohn–Sham theory behaves like the corresponding one in Thomas–Fermi theory up to o(R- 7) for small nuclear separation R. We also prove that if a minimizing configuration exists, then the minimal distance of nuclei is larger than some constant which is independent of the nuclear charges.
AB - We show that the Born–Oppenheimer potential energy surface in Kohn–Sham theory behaves like the corresponding one in Thomas–Fermi theory up to o(R- 7) for small nuclear separation R. We also prove that if a minimizing configuration exists, then the minimal distance of nuclei is larger than some constant which is independent of the nuclear charges.
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U2 - 10.1007/s00023-021-01139-9
DO - 10.1007/s00023-021-01139-9
M3 - Article
AN - SCOPUS:85122228148
VL - 23
SP - 1765
EP - 1790
JO - Annales Henri Poincare
JF - Annales Henri Poincare
SN - 1424-0637
IS - 5
ER -