The Hohenberg-Kohn theorems show a one-to-one mapping between the density and the molecular Hamiltonian. What information...

60.1K

Verified Solution

Question

Chemistry

The Hohenberg-Kohn theorems show a one-to-one mapping betweenthe density and the molecular Hamiltonian. What information iscontained in the Hamiltonian and, conceptually, how can thisinformation be extracted from the density?

Answer & Explanation Solved by verified expert

4.2 Ratings (723 Votes)

The HohenbergKohn TheoremsThe HohenbergKohn theorems relate to any system consisting ofelectrons moving under the influence of an external potential Stated simply they are asfollowsTheorem 1The external potential and hence the total energy is aunique functional of the electron density The energy functional alluded to in the first HohenbergKohntheorem can be written in terms of the external potential in the following way128where is an unknown but otherwise universalfunctional of the electron density only Correspondingly a Hamiltonianfor the See Answer

Get Answers to Unlimited Questions

Join us to gain access to millions of questions and expert answers. Enjoy exclusive benefits tailored just for you!

Membership Benefits:

Unlimited Question Access with detailed Answers
Zin AI - 3 Million Words
10 Dall-E 3 Images
20 Plot Generations
Conversation with Dialogue Memory
No Ads, Ever!
Access to Our Best AI Platform: Flex AI - Your personal assistant for all your inquiries!

Become a Member