Theory Department
Max Planck Institute of Microstructure Physics
1997    
1998    
1999    
2000    
2001    
2002    
2003    
2004    
2005    
2006    
2007    
2008    
2009    
2010    
2011    
2012    
2013    
2014    
2015    
2016    
2017    
2018    
2019    
2020    
2021    
Requist, R., Tandetzky, F., Gross, E. K. U.

Molecular geometric phase from the exact electron-nuclear factorization
Physical Review A 93, (4),pp 042108/1-12 (2016)
The Born-Oppenheimer electronic wave function ΦBOR (r) picks up a topological phase factor ±1, a special case of Berry phase, when it is transported around a conical intersection of two adiabatic potential energy surfaces in R space. We show that this topological quantity reverts to a geometric quantity eiγ if the geometric phase γ = φIm 〈 ΦR | ∇μ 〉 · dRμ is evaluated with the conditional electronic wave function ΦR (r) from the exact electron-nuclear factorization ΦR (r) X (R) instead of the adiabatic function ΦBOR (r). A model of a pseudorotating triatomic molecule, also applicable to dynamical Jahn-Teller ions in bulk crystals, provides examples of nontrivial induced vector potentials and molecular geometric phase from the exact factorization. The induced vector potential gives a contribution to the circulating nuclear current that cannot be removed by a gauge transformation. The exact potential energy surface is calculated and found to contain a term depending on the Fubini-Study metric for the conditional electronic wave function.

TH-2016-15