Related papers: Dynamical Density Functional Theory For Microswimm…
Density functional theory (DFT) became a universal approach to compute ground-state and excited configurations of many-electron systems held together by an external one-body potential in condensed-matter, atomic, and molecular physics. At…
We examine the out-of-equilibrium dynamical evolution of density profiles of ultrasoft particles under time-varying external confining potentials in three spatial dimensions. The theoretical formalism employed is the dynamical density…
Accurate and efficient theoretical techniques for describing ionic fluids are highly desirable for many applications across the physical, biological and materials sciences. With a rigorous statistical mechanical foundation, classical…
The experimental characterisation of the swimming statistics of populations of microorganisms or artificially propelled particles is essential for understanding the physics of active systems and their exploitation. Here, we construct a…
We present an extension of the density-functional theory (DFT) formalism for lattice gases to systems with internal degrees of freedom. In order to test approximations commonly used in DFT approaches, we investigate the statics and dynamics…
Microswimmers often exhibit surprising patterns due to the nonequilibrium nature of their dynamics. Collectively, suspensions of microswimmers appear as a liquid whose properties set it apart from its passive counterpart. To understand the…
Time-dependent density-functional theory (TDDFT) is an extension of ground-state density-functional theory which allows the treatment of electronic excited states and a wide range of time-dependent phenomena in the linear and nonlinear…
Colloidal particles that are confined to an interface effectively form a two-dimensional fluid. We examine the dynamics of such colloids when they are subject to a constant external force, which drives them in a particular direction over…
Empirical fitting of parameters in approximate density functionals is common. Such fits conflate errors in the self-consistent density with errors in the energy functional, but density-corrected DFT (DC-DFT) separates these two. We…
Recently a novel approach to find approximate exchange-correlation functionals in density-functional theory (DFT) was presented (U. Mordovina et. al., JCTC 15, 5209 (2019)), which relies on approximations to the interacting wave function…
We construct a density functional theory (DFT) for the sticky hard sphere (SHS) fluid which, like Rosenfeld's fundamental measure theory (FMT) for the hard sphere fluid [Phys. Rev. Lett. {\bf 63}, 980 (1989)], is based on a set of weighted…
Predicting interfacial thermodynamics across molecular and continuum scales remains a central challenge in computational science. Classical density functional theory (cDFT) provides a first-principles route to connect microscopic…
The self-propulsion of artificial and biological microswimmers (i.e., active colloidal particles) has often been modelled by using a force and a torque entering into the overdamped equations for the Brownian motion of passive particles.…
A recently proposed "DFT+dispersion" treatment (Rajchel et al., Phys. Rev. Lett., 2010, 104, 163001) is described in detail and illustrated by more examples. The formalism derives the dispersion-free density functional theory (DFT)…
We will discuss the key concepts in density functional theory (DFT), how it can be used to model experimental data, and consider how the synergy between DFT and experiment can give significant insights. The discussion will centre on the…
The Dean-Kawasaki (DK) equation, which is at the basis of stochastic density functional theory (SDFT), was proposed in the mid-nineties to describe the evolution of the density of interacting Brownian particles, which can represent a large…
Density functional theory (DFT) has become the most popular approach to electronic structure across disciplines, especially in material and chemical sciences. Last year, at least 30,000 papers used DFT to make useful predictions or give…
We present a reformulation of QM/MM as a fully quantum mechanical theory of interacting subsystems, all treated at the level of density functional theory (DFT). For the MM subsystem, which lacks orbitals, we assign an ad hoc electron…
Dynamical Mean-Field Theory (DMFT) has opened new perspectives for the investigation of strongly correlated electron systems and greatly improved our understanding of correlation effects in models and materials. In contrast to…
We assess the capabilities of hydrodynamic density functional theory (DFT) to predict mass transfer across vapor-liquid interfaces by studying the response of an initially equilibrated pure component vapor-liquid system to the localized…