Related papers: Deriving phase field crystal theory from dynamical…
The freezing transition of hard spheres has been well described by various versions of density-functional theory (DFT). These theories should possess the close-packed crystal as a special limit, which represents an extreme testing ground…
Linear scaling density functional theory approaches to electronic structure are often based on the tendency of electrons to localize even in large atomic and molecular systems. However, in many cases of actual interest, for example in…
A simplified density functional theory (DFT) method for charged adsorbates on an ultrathin, insulating film supported by a metal substrate is developed and presented. This new method is based on a previous DFT development that uses a…
A system of soft ellipsoid molecules confined between two planar walls is studied using classical Density Functional Theory (DFT). Both the isotropic and nematic phases are considered. The excess free energy is evaluated using two different…
The Local Molecular Field Theory (LMF) developed by Weeks and co-workers has proved successful for treating the structure and thermodynamics of a variety of non-uniform liquids. By reformulating LMF in terms of one-body direct correlation…
Classical density functional theory (DFT) is a statistical mechanical theory for calculating the density profiles of the molecules in a liquid. It is widely used, for example. to calculate the density distribution of the molecules in the…
A new formulation of the Phase Field Crystal model is presented that is consistent with the necessary microscopic independence between the phase field, reflecting the broken symmetry of the phase, and both mass density and elastic…
During phase transitions certain properties of a material change, such as composition field and lattice-symmetry distortions. These changes are typically coupled, and affect the microstructures that form in materials. Here, we propose a 2D…
Dynamical Mean-Field Theory (DMFT) has established itself as a reliable and well-controlled approximation to study correlation effects in bulk solids and also two-dimensional systems. In combination with standard density-functional theory…
We consider a modification of the so-called phase-field crystal (PFC) equation introduced by K.R. Elder et al. This variant has recently been proposed by P. Stefanovic et al. to distinguish between elastic relaxation and diffusion time…
Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes…
We present dynamic density functional theory (DDFT) incorporating general inhomogeneous, incompressible, time dependent background flows and inertia, describing externally driven passive colloidal systems out of equilibrium. We start by…
The active phase-field-crystal (active PFC) model provides a simple microscopic mean field description of crystallization in active systems. It combines the PFC model (or conserved Swift-Hohenberg equation) of colloidal crystallization and…
We formulate and implement Cyclic Density Functional Theory (Cyclic DFT) -- a self-consistent first principles simulation method for nanostructures with cyclic symmetries. Using arguments based on Group Representation Theory, we rigorously…
Droplets of a pure fluid, such as water, in an open container surrounded by gas, are thermodynamically unstable and evaporate quickly. In a recent paper [Archer et al. J. Chem. Phys. {\bf 159}, 194403 (2023)] we employed lattice density…
Density functional theory (DFT) is a powerful theoretical tool widely used in such diverse fields as computational condensed matter physics, atomic physics, and quantum chemistry. DFT establishes that a system of $N$ interacting electrons…
We use the classical version of the density-functional theory in the weighted-density approximation to build up the entire phase diagram and the interface structure of a two-dimensional lattice-gas model which is known, from previous…
Density functional theory (DFT) is an essential building block for modern theoretical physics, chemistry, and engineering, especially those concerning electronic properties. Through decades of development, various program packages for…
The study of polycrystalline materials requires theoretical and computational techniques enabling multiscale investigations. The amplitude expansion of the phase field crystal model (APFC) allows for describing crystal lattice properties on…
We apply the Dynamical Mean Field (DMFT) approximation to the real, scalar phi^4 quantum field theory. By comparing to lattice Monte Carlo calculations, perturbation theory and standard mean field theory, we test the quality of the…