Abstract
We present a set of coupled Schrödinger-Hamiltonian equations that may be solved to give self-consistent classical trajectories and quantal wave functions while conserving total energy and momentum during time-dependent simulations of electronic systems. As a first nontrivial application, we examine the collision of an atom with an infinite barrier. Our results clearly demonstrate the necessity for and importance of classical-quantal coupling in low-energy scattering.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 1872-1876 |
| Number of pages | 5 |
| Journal | Physical Review B |
| Volume | 36 |
| Issue number | 4 |
| DOIs | |
| State | Published - 1987 |
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ASJC Scopus subject areas
- Condensed Matter Physics
Cite this
Self-consistent trajectories for surface scattering via classical-quantal coupling. / Schafer, K. J.; Garcia, J. D.; Kwong, Nai-Hang.
In: Physical Review B, Vol. 36, No. 4, 1987, p. 1872-1876.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Self-consistent trajectories for surface scattering via classical-quantal coupling
AU - Schafer, K. J.
AU - Garcia, J. D.
AU - Kwong, Nai-Hang
PY - 1987
Y1 - 1987
N2 - We present a set of coupled Schrödinger-Hamiltonian equations that may be solved to give self-consistent classical trajectories and quantal wave functions while conserving total energy and momentum during time-dependent simulations of electronic systems. As a first nontrivial application, we examine the collision of an atom with an infinite barrier. Our results clearly demonstrate the necessity for and importance of classical-quantal coupling in low-energy scattering.
AB - We present a set of coupled Schrödinger-Hamiltonian equations that may be solved to give self-consistent classical trajectories and quantal wave functions while conserving total energy and momentum during time-dependent simulations of electronic systems. As a first nontrivial application, we examine the collision of an atom with an infinite barrier. Our results clearly demonstrate the necessity for and importance of classical-quantal coupling in low-energy scattering.
UR - http://www.scopus.com/inward/record.url?scp=4243224327&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=4243224327&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.36.1872
DO - 10.1103/PhysRevB.36.1872
M3 - Article
AN - SCOPUS:4243224327
VL - 36
SP - 1872
EP - 1876
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 0163-1829
IS - 4
ER -