相关论文: A perturbation density functional theory for the c…
The density-functional (DF) theory provides a simple method for calculating the properties of an interacting system under an external potential by associating it with a corresponding non-interacting system. Here, we find some relations in…
This study investigates the potential impact of intramolecular excitations on the active regions of biomolecular chains, which may play a role in physiological processes within living cells. We assumed that an excitation localized in a…
We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We…
Previously, it has been shown that the direct correlation function for a Lennard-Jones fluid could be modeled by a sum of that for hard-spheres, a mean-field tail and a simple linear correction in the core region constructed so as to…
We propose a new type of effective densities via the potential distribution theorem. These densities are for the sake of enabling the mapping of the free energy of a uniform fluid onto that of a nonuniform fluid. The potential distribution…
Interfacial properties of colloid--polymer mixtures are examined within an effective one--component representation, where the polymer degrees of freedom are traced out, leaving a fluid of colloidal particles interacting via polymer--induced…
The internal dynamics of strongly interacting systems and that of biomolecules such as proteins display several important analogies, despite the huge difference in their characteristic energy and length scales. For example, in all such…
We analyze the structure of the Fundamental Measure Theory for the free energy density functional of hard sphere mixtures. A comparative study of the different versions of the theory, and other density functional approaches, is done in…
A simple model for functionalized disordered porous media is proposed and the effects of confinement on self-association, percolation and phase behavior of a fluid of patchy particles are studied. The media is formed by a randomly…
The liquid crystalline model biomembrane system consisting of a stack of interacting membranes is studied by the newly developed Fourier Monte Carlo simulation technique. In comparison to perturbation theory, substantial quantitative…
Describing the behaviour of strongly interacting particles in the presence of disorder is among the most challenging problems in quantum many-body physics. The controlled setting of cold atom experiments provides a new avenue to address…
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…
We test the applicability of density functional theory (DFT) to spectral perturbations taking an example of a Cs atom surrounded by superfluid helium. The atomic DFT of helium is used to obtain the distribution of helium atoms around the…
We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…
The adhesive contact between elastic solids with randomly rough, self affine fractal surfaces is studied by molecular dynamics (MD) simulations. The interfacial binding energy obtained from the simulations of nominally flat and curved…
We study a generic model of self-assembling chains which can branch and form networks with branching points (junctions) of arbitrary functionality. The physical realizations include physical gels, wormlike micells, dipolar fluids and…
Compressing or cooling a fluid typically enhances its static interparticle correlations. However, there are notable exceptions. Isothermal compression can reduce the translational order of fluids that exhibit anomalous waterlike trends in…
Fundamental understanding of interatomic forces in molecules must emerge from quantum mechanics, yet widely used empirical force fields rely on simplified mechanistic approximations that often fail to capture the complexity of many-body…
In recent past, experiments and simulations have suggested that apart from the solvent friction, friction arising from the protein itself plays an important role in protein folding by affecting the intra-chain loop formation dynamics. This…
Density functional theory has become the workhorse of quantum physics, chemistry, and materials science. Within these fields, a broad range of applications needs to be covered. These applications range from solids to molecular systems, from…