Related papers: Bulk structural informations from density function…
In traditional finite-temperature Kohn-Sham density functional theory (KSDFT), the well-known orbitals wall restricts the use of first-principles molecular dynamics methods at extremely high temperatures. However, stochastic density…
Quantum droplets (QDs), formed by ultradilute quantum fluids under the action of the Lee-Huang-Yang (LHY) effect, provide a unique platform for investigating a wide range of macroscopic quantum effects. Recent studies of QDs' breathing…
We present a density functional scheme for calculating the pair density (PD) by means of the correlated wave function. This scheme is free from both of problems related to PD functional theory, i.e., (a) the need to constrain the…
Density functional theory (DFT) is the de facto approach for predicting self-consistent-field electronic structures of ground-state configurations of complex atoms, molecules, and solids and providing their property data for materials…
We present a high-fidelity three dimensional computational framework for simulating the bulk mechanical behavior of granular aggregates composed of deformable brittle grains. Departing from classical discrete element methods (DEM), our…
The packing behavior of powders is significantly influenced by various types of inter-particle attractive forces, including adhesion and non-bonded van der Waals forces [1, 2, 3, 4, 5, 6]. Alongside particle size and shape distributions,…
We report extensive monte-carlo and event-driven molecular dynamics simulations of a liquid composed by particles interacting via hard-sphere interactions complemented by four tetrahedrally coordinated short-range attractive ("sticky")…
Disordered and hyperuniform structures of densely packed spheres near and at jamming are characterized by vanishing of long-wavelength density fluctuations, or equivalently by long-range power-law decay of the direct correlation function…
We introduce a new computationally efficient and accurate classical density-functional theory for water and apply it to hydration of hard spheres and inert gas atoms. We find good agreement with molecular dynamics simulations for the…
We investigate the self-organization of strongly interacting particles confined in 1D and 2D. We consider hardcore bosons in spinless Hubbard lattice models with short-range interactions. We show that many-body states with topological…
Biomolecular condensates are formed via liquid-liquid phase separation of proteins, often together with nucleic acids, typically driven by interactions between low-affinity binding sites. The computational study of such condensates that…
If sufficient training data are available, neural networks are attractive for representing missing physics in simulations, such as sub-grid scales in the coarse-mesh particle-turbulence system we consider. Physical constraints are known to…
We perform the analysis of predictions of a classical density functional theory for associating fluids with different association strength concerned with wetting of solid surfaces. The four associating sites water-like models with…
A classical density functional theory is applied to study solvation of solutes in water. An approx- imate form of the excess functional is proposed for water. This functional requires the knowledge of pure solvent direct correlation…
We present a theoretical and computational model for the behavior of a porous solid undergoing two interdependent processes, the finite deformation of a solid and species migration through the solid, which are distinct in bulk and on…
A real-space formalism for density-functional perturbation theory (DFPT) is derived and applied for the computation of harmonic vibrational properties in molecules and solids. The practical implementation using numeric atom-centered…
A common feature of wall-bounded turbulent particle-laden flows is enhanced particle concentrations in a thin layer near the wall due to a phenomenon known as turbophoresis. Even at relatively low bulk volume fractions, particle-particle…
The structure and dynamics of confined suspensions of particles of arbitrary shape is of interest in multiple disciplines, from biology to engineering. Theoretical studies are often limited by the complexity of long-range particle-particle…
We study the statistical complexity of estimating partition functions given sample access to a proposal distribution and an unnormalized density ratio for a target distribution. While partition function estimation is a classical problem,…
We implement the Fourier shape parametrization within the point-coupling covariant density functional theory to construct the collective space, potential energy surface (PES), and mass tensor, which serve as inputs for the time-dependent…