2019/09/19 by Koretaka Yuge, Yuge, Koretaka, Shouno Ohta +1
Physics and Astronomy · #Advanced Thermodynamics and Statistical Mechanics #FOS: Physical sciences #Spectroscopy and Quantum Chemical Studies #Statistical Mechanics (cond-mat.stat-mech) #Theoretical and Computational Physics
paper · pdf · doi:10.48550/arxiv.1909.08896
openalex publication_date 2019/09/19 · openalex created_date 2019/09/26 · openalex updated_date 2026/07/28
For classical discrete systems under constant composition, statistical mechanics tells us that a set of microscopic state dominantly contributing to thermodynamically equilibrium state should depend on temperature as well as on many-body interaction (i.e. thermodynamic information), through Boltzamann factor of exp(-bE). Despite this fact, our recent study reveals that a single (and a few additional) microscopic state (called projection state: PS), whose structure can be known a priori without r equiring thermodynamic information, can universally characterize equiibrium properties for disordered states, where their sturctures depends on configurational geometry before applying many-body interaction to the system. Although mathematical condition for the structures of PS have been rigorously established, practically effective condition for constructing the stuructures, especially for which set of a finite structural degree of freedoms (SDF) should be selected for considered coordination has not been clarified so far. We here tuckle this problem, proposing a quantitative and systematic criteria for an optimal set of SDFs. The present proposal enables to effectively constructing PSs for a limited system size, and also providing new insight into which set of SDFs should generally affects equilibrium properties along a chosen coordination, without using any thermodynamic information.