3 papers
physics.chem-ph2026
Molecular origin of 31P-NMR chemical shifts of phosphate groups with bivalent counter ions
Leo Christanell, Karl-Jakob König, Julian Holzinger +2
The electrostatic interactions of phosphate groups and counter ions critically affect the structure, function and reactivity of DNA or RNA. We present a joint experimental-theoreti…
quant-ph2025
Scalable Distributed Memory Implementation of the Quasi-Adiabatic Propagator Path Integral
Roman Ovcharenko, Benjamin P. Fingerhut
The accurate simulation of dissipative quantum dynamics subject to a non-Markovian environment poses persistent numerical challenges, in particular for structured environments wher…
quant-ph2025
Numerically efficient quasi-adiabatic propagator path integral approach with two independent non-commuting baths
R. Ovcharenko, B. P. Fingerhut
Path integral methods, like the quasi-adiabatic propagator path integral (QUAPI), are widely used in general-purpose and highly accurate numerical benchmark simulations of open qua…