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Important Matters
Important Matters
7:03 AM
4
Q: What is size extensivity and size consistency of quantum chemistry methods?

S R MaitiI have heard both terms in various lectures and books on quantum chemistry, however, I have not found a proper explanation of them. As I understand now, size consistency of a method means for example, that the energy of two molecules separated by an infinite distance is the same as the sum of the...

hartree-fock coupled-cluster binding-energy configuration-interaction many-body-perturbation-theory
 
 
16 hours later…
user1271772
user1271772
10:54 PM
This missed out despite Phil Hasnip answering within 11 hours, probably because the question was extremely short so didn't attract a lot of upvotes, and the answer came near midnight EST (even worse in UTC):
6
Q: How to obtain spin projected band structure for system with Spin Orbit Coupling?

Ashique LalSpin-orbit coupling[1] means the system has a non-collinear spin. Therefore, spin exists as a spinor, hence there is no meaning to 'up' and 'down' spin. Still, is there any way to get fat-band plot separating 'up' and 'down' spin for a system with SOC? References: Xu, X.; Ma, Y.; Zhang, T.; Lei,...

quantum-espresso spin-orbit-coupling spin-polarization
 

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