Search found 3 matches
- Tue Jun 01, 2010 11:52 am
- Forum: Ground state
- Topic: Quantum stress tensor and one-electron density matrix
- Replies: 2
- Views: 3146
Quantum stress tensor and one-electron density matrix (UPDAT
Hello, OK, I have found some useful code from another piece of software which uses molecular orbitals instead of plane waves: In terms of MOs (canonical SCF MOs, natural MOs, or whatever) and Fortran code, the upper-triangular part of the (symmetric) stress-tensor Sigma at a point is calculated as: ...
- Mon May 31, 2010 9:57 am
- Forum: Ground state
- Topic: Quantum stress tensor and one-electron density matrix
- Replies: 2
- Views: 3146
- Wed May 19, 2010 3:54 am
- Forum: Ground state
- Topic: Quantum stress tensor and one-electron density matrix
- Replies: 2
- Views: 3146
Quantum stress tensor and one-electron density matrix
Hello, I am looking for a way to calculate the quantum stress tensor at an arbitrary point in the simulation cell. I have it on good authority that the quantum stress tensor can be calculated from the one-electron density matrix. Can the one-electron density matrix be extracted from the results of a...