EFFECTIVE FREE ENERGY FOR INDIVIDUAL DYNAMICS
نویسندگان
چکیده
منابع مشابه
Effective Free Energy for Individual Dynamics
Physics and economics are two disciplines that share the common challenge of linking microscopic and macroscopic behaviors. However, while physics is based on collective dynamics, economics is based on individual choices. This conceptual difference is one of the main obstacles one has to overcome in order to characterize analytically economic models. In this paper, we build both on statistical ...
متن کاملIntrinsic map dynamics exploration for uncharted effective free-energy landscapes.
We describe and implement a computer-assisted approach for accelerating the exploration of uncharted effective free-energy surfaces (FESs). More generally, the aim is the extraction of coarse-grained, macroscopic information from stochastic or atomistic simulations, such as molecular dynamics (MD). The approach functionally links the MD simulator with nonlinear manifold learning techniques. The...
متن کاملCoordinate noncommutativity as low energy effective dynamics
Abstract Coordinate noncommutativity, rather than being introduced through deformations of operator products, is achieved by coupling an auxiliary system with large energy excitations to the one of interest. Integrating out the auxiliary dynamics, or equivalently taking ground state expectation values, leads to the desired coordinate noncommutativity. The product responsible for this noncommuta...
متن کاملk-Dynamics Free Energy Simulation Methods
Free energy calculations are fundamental to obtaining accurate theoretical estimates of many important biological phenomena including hydration energies, protein-ligand binding affinities and energetics of conformational changes. Unlike traditional free energy perturbation and thermodynamic integration methods, k-dynamics treats the conventional ‘‘k’’ as a dynamic variable in free energy simula...
متن کاملExtended Lagrangian free energy molecular dynamics.
Extended free energy Lagrangians are proposed for first principles molecular dynamics simulations at finite electronic temperatures for plane-wave pseudopotential and local orbital density matrix-based calculations. Thanks to the extended Lagrangian description, the electronic degrees of freedom can be integrated by stable geometric schemes that conserve the free energy. For the local orbital r...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Advances in Complex Systems
سال: 2011
ISSN: 0219-5259,1793-6802
DOI: 10.1142/s0219525911003128