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- Martin Luther University Halle-WittenbergDE39 papers
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6 papers · 1 filter
Asymptotic analysis of the Berry curvature in the Jahn-Teller model
Ryan Requist, Cesar R. Proetto, E. K. U. Gross
The effective Hamiltonian for the linear Jahn-Teller model describes the coupling between two electronic states and two vibrational modes in molecules or bulk crystal…
Generalized Pauli constraints in reduced density matrix functional theory
Iris Theophilou, Nektarios N. Lathiotakis, Miguel A. L. Marques +1
Functionals of the one-body reduced density matrix (1-RDM) are routinely minimized under Coleman's ensemble -representability conditions. Recently, the topic of pure-state -r…
Maximum probability domains for the analysis of the microscopic structure of liquids
Federica Agostini, Giovanni Ciccotti, Andreas Savin +1
We introduce the concept of maximum probability domains (MPDs), developed in the context of the analysis of electronic densities, in the study of the microscopic spatial structures…
Classical nuclear motion coupled to electronic non-adiabatic transitions
Federica Agostini, Ali Abedi, E. K. U. Gross
We present a detailed derivation and numerical tests of a new mixed quantum-classical scheme to deal with non-adiabatic processes. The method is presented as the zero-th order appr…
The exact forces on classical nuclei in non-adiabatic charge transfer
Federica Agostini, Ali Abedi, Yasumitsu Suzuki +3
The decomposition of electronic and nuclear motion presented in~[A. Abedi, N. T. Maitra, and E. K. U. Gross, Phys. Rev. Lett. 105, 123002 (2010)] yields a time-dependent potential…
Ionization potentials and electron affinities from reduced density matrix functional theory
E. N. Zarkadoula, S. Sharma, J. K. Dewhurst +2
In the recent work of S. Sharma \emph{et al.}, (arxiv.org: arxiv:0912.1118), a single-electron spectrum associated with the natural orbitals was defined as the derivative of the to…