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DY: Fachverband Dynamik und Statistische Physik

DY 32: Poster: Active Matter, Soft Matter, Fluids

DY 32.30: Poster

Mittwoch, 20. März 2024, 15:00–18:00, Poster C

Energy conserving adaptive QM/MM method using an extended Hamiltonian approach — •Marvin Nyenhuis and Nikos Doltsinis — Institute for Solid State Theory, University of Münster, Wilhelm-Klemm-Straße 10, 48149 Münster

We present an extended Hamiltonian formalism that introduces a fictitious switching particle with mass µk which propagates a system between two different potential energy surfaces (Vk−1Vk)  during a hybrid ab initio (QM) and classical force field (MM) molecular dynamics simulation by mixing both potentials via a switching function gk) ∈ [0,1].

H = 
N
I=1
PI2
2MI
 +  
k
j=1
 
Δ Vj
|Δ Vj|
 
1
2
 µj λj2 + 
g
λk
Vk−1
R


1−g
λk


Vk
R
\
v
/
Vmix

The Hamiltonian consists of the kinetic energy of all nuclei I∈{1,…,N}  with mass MI, kinetic energy of all completed λjj∈{1,…,(k−1)} and running switching procedures (λk) as well as the mixed potential energy Vmix  depending on all nuclear positions R. Each λk is propagated from 0→1 and describes the progress of switching.

Keywords: QMMM calculations; Adaptive switching; Extended Hamiltonian

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