Related papers: Dynamic Self-Consistent Field Theory for Unentangl…
A uniform derivation is presented of the self-consistent field equations in a finite basis set. Both restricted and unrestricted Hartree-Fock (HF) theory as well as various density functional (DF) approximations are considered. The unitary…
Analytical treatments of polymer dynamics have mostly been restricted to linear response theory around some steady state obtained via perturbative field theory. Here, I derive an analytical framework that yields unified access to the…
A method is formulated, based on combining self-consistent field theory with dynamically corrected transition state theory, for estimating the rates of adsorption and desorption of end-constrained chains (e.g. by crosslinks or…
Full charge self-consistence (CSC) over the electron density has been implemented into the local density approximation plus dynamical mean-field theory (LDA+DMFT) scheme based on a full-potential linear muffin-tin orbital method (FP-LMTO).…
Quantum embedding approaches involve the self-consistent optimization of a local fragment of a strongly correlated system, entangled with the wider environment. The `energy-weighted' density matrix embedding theory (EwDMET) was established…
We have developed a theory for inhomogeneous systems that allows for incorporation of effects of mesoscopic fluctuations. A hierarchy of equations relating the correlation and direct correlation functions for the local excess $\phi({\bf…
We present a theoretical analysis of the dynamic structure factor (DSF) of a liquid at and below the mode coupling critical temperature $T_c$, by developing a self-consistent theoretical treatment which includes the contributions both from…
We derive a closed equation for the empirical concentration of colloidal particles in the presence of both hydrodynamic and direct interactions. The ensemble average of our functional Langevin equation reproduces known deterministic Dynamic…
We develop a lattice Boltzmann equation method for simulating multi-phase immiscible fluid flows with variation of density and viscosity, based on the model proposed by Gunstensen {\em et al} for two-component immiscible fluids. The…
We study the formation and the dynamics of correlations in the velocity field for 1D and 2D cooling granular gases with the assumption of negligible density fluctuations (``Homogeneous Velocity-correlated Cooling State'', HVCS). It is shown…
The recently proposed discrete unified gas kinetic scheme (DUGKS) is a finite volume method for deterministic solution of the Boltzmann model equation with asymptotic preserving property. In DUGKS, the numerical flux of the distribution…
Polymer self-consistent field theory techniques are used to derive quantum density functional theory without the use of the theorems of density functional theory. Instead, a free energy is obtained from a partition function that is…
Self-consistent field theory (SCFT) is one of the most widely-used framework in studying the equilibrium phase behaviors of inhomogenous polymers. For liquid crystalline polymeric systems, the main numerical challenges of solving SCFT…
The configurational distribution function, solution of an evolution (diffusion) equation of the Fokker-Planck-Smoluchowski type, is (at least part of) the corner stone of polymer dynamics: it is the key to calculating the stress tensor…
We derive the mean-field theory of disordered block-copolymers composed of two monomeric species, combining Edwards' functional method with the replica technique of disordered systems. In the absence of disorder we recover the canonical…
Algorithms based on normalizing flows are emerging as promising machine learning approaches to sampling complicated probability distributions in a way that can be made asymptotically exact. In the context of lattice field theory,…
An initially homogeneous freely evolving fluid of inelastic hard spheres develops inhomogeneities in the flow field (vortices) and in the density field (clusters), driven by unstable fluctuations. Their spatial correlations, as measured in…
The convergence to the self-consistency in the dynamical-mean-field-theory (DMFT) calculations for models of correlated electron systems can be significantly accelerated by using an appropriate mixing of hybridization functions which are…
Recent spatially resolved measurements of the electrostatic-potential variation across a Hall bar in strong magnetic fields, which revealed a clear correlation between current-carrying strips and incompressible strips expected near the…
We have developed a dynamic self-consistent field theory, without any adjustable parameters, for unentangled polymer blends under shear. Our model accounts for the interaction between polymers, and enables one to compute the evolution of…