Related papers: Lattice Boltzmann Model for Electronic Structure S…
Molecular dynamics simulations are indispensable for exploring the behavior of atoms and molecules. Grounded in quantum mechanical principles, quantum molecular dynamics provides high predictive power but its computational cost is dominated…
We develop a mesoscopic lattice Boltzmann model for liquid-vapor phase transition by handling the microscopic molecular interaction. The short-range molecular interaction is incorporated by recovering an equation of state for dense gases,…
We investigate the coupled dynamics of quantized vortices and normal fluid in superfluid $^4$He at finite temperatures using a numerical approach based on the vortex filament model (VFM) and lattice Boltzmann method (LBM). The LBM allows us…
A kinetic equation for a dilute gas of hard spheres confined between two parallel plates separated a distance smaller than two particle dimeters is derived. It is a Boltzmann-like equation, which incorporates the effect of the confinement…
We present a review of the basic ideas and techniques of the spectral density functional theory which are currently used in electronic structure calculations of strongly-correlated materials where the one-electron description breaks down.…
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…
The recent development of the lattice gas automata method and its extension to the lattice Boltzmann method have provided new computational schemes for solving a variety of partial differential equations and modeling chemically reacting…
This paper presents a model for the simulation of liquid-gas-solid flows by means of the lattice Boltzmann method. The approach is built upon previous works for the simulation of liquid-solid particle suspensions on the one hand, and on a…
We describe a lattice Boltzmann algorithm to simulate liquid crystal hydrodynamics in three dimensions. The equations of motion are written in terms of a tensor order parameter. This allows both the isotropic and the nematic phases to be…
Strongly-coupled gauge theories are an important ingredient in the construction of many extensions of the standard model, particularly for models of electroweak symmetry breaking in which the Higgs boson is a composite object. There is a…
A complete solution to the inverse problem of Kohn-Sham (KS) density functional theory is proposed. Our method consists of two steps. First, the effective KS potential is determined from the ground state density of a given system. Then, the…
We formulate the Kohn-Sham density functional theory (KS-DFT) as a statistical theory in which the electron density is deter-mined from an average of correlated stochastic densities in a trace formula. The key idea is that it is sufficient…
The deformability of soft condensed matter often requires modelling of hydrodynamical aspects to gain quantitative understanding. This, however, requires specialised methods that can resolve the multiscale nature of soft matter systems. We…
Density functional theory is the workhorse of modern electronic structure calculations, with wide-ranging applications in chemistry, physics, materials science, and machine learning. At its heart lies the exchange-correlation functional, a…
The hypothesis of molecular chaos plays the central role in kinetic theory, which provides a closure leading to the Boltzmann equation for quantitative description of classic fluids. Yet how to properly extend it to active systems is still…
Nonlinear kinetic equations are reviewed for a wide audience of specialists and postgraduate students in physics, mathematical physics, material science, chemical engineering and interdisciplinary research. Contents: The Boltzmann equation,…
Fluid-particle systems are very common in many natural processes and engineering applications. However, accurately and efficiently modelling fluid-particle systems with complex particle shapes is still a challenging task. Here, we present a…
This paper develops a conceptual extension of the Kinetic Theory of Active Particles, building upon the framework introduced in [2]. Living systems cannot be adequately described within classical single-scale paradigms, even when refined.…
The Lattice Boltzmann method (LBM) is a well-established mesoscopic approach for simulating fluid dynamics by evolving particle distribution functions on discrete lattices. While the LBM is highly parallelizable on classical hardware, its…
A new kinetic theory Boltzmann-like collision term including correlations is proposed. In equilibrium it yields the one-particle distribution function in the form of a generalised-Lorentzian resembling but not being identical with the…