Related papers: Free energies, vacancy concentrations and density …
We propose an approach to calculate the anharmonic part of the volumetric-strain and temperature dependent free energy of a crystal. The method strikes an effective balance between accuracy and computational efficiency, showing a $\times10$…
The effect of external strain on surface properties of simple metals is considered within the modified stabilized jellium model. The equations for the stabilization energy of the deformed Wigner-Seitz cells are derived as a function of the…
The effect of surface anisotropy on the distribution of energy barriers in magnetic fine particles of nanometer size is discussed within the framework of the $T\ln(t/\tau_0)$ scaling approach. The comparison between the distributions of the…
We test the performance of a number of two- and one-parameter double-hybrid approximations, combining semilocal exchange-correlation density functionals with periodic local second-order M{\o}ller-Plesset (LMP2) perturbation theory, for…
We present a first-principles methodology, within the context of linear-response theory, that greatly facilitates the perturbative study of physical properties of metallic crystals. Our approach builds on ensemble density-functional theory…
We present an accurate and efficient framework for real-space Hubbard-corrected density functional theory. In particular, we obtain expressions for the energy, atomic forces, and stress tensor suitable for real-space finite-difference…
Recently, the progression toward more exact density functional theory has been questioned, implying a need for more formal ways to systematically measure progress, i.e. a path. Here I use the Hohenberg-Kohn theorems and the definition of…
In weakly collisional stellar systems such as some globular clusters, partial energy equipartition and mass segregation are expected to develop as a result of the cumulative effect of stellar encounters even in systems initially…
Monte Carlo simulations of crystal nuclei coexisting with the fluid phase in thermal equilibrium in finite volumes are presented and analyzed, for fluid densities from dense melts to the vapor. Generalizing the lever-rule for two-phase…
Magnetocrystalline anisotropy is a fundamental property of magnetic materials that determines the dynamics of magnetic precession, the frequency of spin waves, the thermal stability of magnetic domains, and the efficiency of spintronic…
We report numerical results for the phase diagram in the density-disorder plane of a hard sphere system in the presence of quenched, random, pinning disorder. Local minima of a discretized version of the Ramakrishnan-Yussouff free energy…
We derive and introduce anisotropic effective pair potentials to coarse-grain solutions of semiflexible rings polymers of various lengths. The system has been recently investigated by means of full monomer-resolved computer simulations,…
We study the sign problem in lattice field theory with a $\theta$ term, which reveals as flattening phenomenon of the free energy density $f(\theta)$. We report the result of the MEM analysis, where such mock data are used that `true'…
Comprehensive calculations were performed to predict the phase behaviour of large spherical colloids mixed with small spherical colloids that act as depletant. To this end, the free volume theory (FVT) of Lekkerkerker et al. [Europhys.…
We study the interactions between two negatively charged macroscopic surfaces confining positive counterions. A density-functional approach is introduced which, besides the usual mean-field interactions, takes into account the correlations…
Dynamic density functional theory (DDFT) is a promising approach for predicting the structural evolution of a drying suspension containing one or more types of colloidal particles. The assumed free-energy functional is a key component of…
A density functional theory for many-body lattice models is considered in which the single-particle density matrix is the basic variable. Eigenvalue equations are derived for solving Levy's constrained search of the interaction energy…
We study the sign problem in lattice field theory with a $\theta$ term. We apply the maximum entropy method (MEM) to flattening phenomenon of the free energy density $f(\theta)$, which originates from the sign problem. In our previous…
Different computational techniques in combination with molecular dynamics computer simulation are used to to determine the wall-liquid and the wall-crystal interfacial free energies of a modified Lennard-Jones (LJ) system in contact with a…
We give a variational formulation of classical statistical mechanics where the one-body density and the local entropy distribution constitute the trial fields. Using Levy's constrained search method it is shown that the grand potential is a…