Density-functional-theory approach to the Hamiltonian adaptive resolution simulation method

Abstract In the Hamiltonian adaptive resolution simulation method (H–AdResS) it is possible to simulate coexisting atomistic (AT) and ideal gas representations of a physical system that belong different subdomains within box. The includes field bridges both models by smoothly switching on (off) intermolecular potential as particles enter (leave) AT region. practice, external one-body forces are calculated applied enforce reference density throughout box, resulting adds up Hamiltonian. This procedure suggests an apparent dependence final system’s thermodynamic state challenges method’s statistical mechanics consistency. this paper, we explicitly include depends function. Hence, build grand canonical for inhomogeneous find equivalence between H–AdResS functional theory (DFT). We thus verify inducing constant profile equal excess chemical potential. Given DFT’s one-to-one correspondence equilibrium density, description compatible with numerical implementation based enforcing across second part manuscript, focus assessing our approach’s convergence computing efficiency concerning various model parameters, including sample size solute concentrations. To aim, compute water, aqueous urea solutions Lennard–Jones (LJ) mixtures. results’ accuracy convincing in all cases, emphasising robustness capabilities.