36 citations · 134 across the 7 of their papers we have counts for
7 papers
Polynomial propagators for classical molecular dynamics
Ivan Kondov
Classical molecular dynamics simulation is performed mostly using the established velocity Verlet integrator or other symplectic propagation schemes. In this work, an alternative f…
Challenges and Recommendations for Preparing HPC Applications for Exascale
Erika Abraham, Costas Bekas, Ivona Brandic +5
While the HPC community is working towards the development of the first Exaflop computer (expected around 2020), after reaching the Petaflop milestone in 2008 still only few HPC ap…
Stochastic unraveling of Redfield master equations and its application to electron transfer problems
Ivan Kondov, Ulrich Kleinekathoefer, Michael Schreiber
A method for stochastic unraveling of general time-local quantum master equations (QMEs) is proposed. The present kind of jump algorithm allows a numerically efficient treatment of…
Stochastic unraveling of time-local quantum master equations beyond the Lindblad class
Ulrich Kleinekathoefer, Ivan Kondov, Michael Schreiber
A new method for stochastic unraveling of general time-local quantum master equations (QME) which involve the reduced density operator at time t only is proposed. The present kind…
A density matrix approach to photoinduced electron injection
Michael Schreiber, Ivan Kondov, Ulrich Kleinekathoefer
Electron injection from an adsorbed molecule to the substrate (heterogeneous electron transfer) is studied. One reaction coordinate is used to model this process. The surface phono…
Perturbative treatment of intercenter coupling in Redfield theory
Ulrich Kleinekathoefer, Ivan Kondov, Michael Schreiber
The quantum dynamics of coupled subsystems connected to a thermal bath is studied. In some of the earlier work the effect of intercenter coupling on the dissipative part was neglec…