Related papers: Well-Posedness and Equilibrium Behaviour of Overda…
Classical density functional theory (DFT) is the primary method for investigations of inhomogeneous fluids in external fields. It requires the excess Helmholtz free energy functional as input to an Euler-Lagrange equation for the one-body…
Time-dependent density functional theory (TDDFT) is a standard approach for calculating optical excitations of molecules and solids, while ensemble DFT (EDFT) is a promising alternative under development. We introduce ensemble TDDFT…
We study functional stochastic differential equations with a locally unbounded, functional drift focusing on well-posedness, stability and the strong Feller property. Following the non-functional case, we only consider integrability…
We introduce a novel density-based multilevel approach in density functional theory. In this multilevel density functional theory (MLDFT), the system is partitioned in an active and an inactive fragment, and all interactions are retained…
Based on dynamical density functional theory (DDFT) we consider a non-equilibrium system of interacting colloidal particles driven by a constant tilting force through a periodic, symmetric "washboard" potential. We demonstrate that, despite…
Simulation and experimental studies have demonstrated non-equilibrium ordering in driven colloidal suspensions: with increasing driving force, a uniform colloidal mixture transforms into a locally demixed state characterized by the lane…
Time-dependent density-functional theory (TDDFT) is a central tool for studying the dynamical electronic structure of molecules and solids, yet aspects of its mathematical foundations remain insufficiently understood. In this work, we…
We formulate equations of time-dependent density functional theory (TDDFT) in the co-moving Lagrangian reference frame. The main advantage of the Lagrangian description of many-body dynamics is that in the co-moving frame the current…
Site density functional theory (SDFT) provides a rigorous framework for statistical mechanics analysis of inhomogeneous molecular liquids. The key defining feature of these systems is the presence of two very distinct interactions scales…
A density-functional theory is established for inhomogeneous superfluids at finite temperature, subject to time-dependent external fields in isothermal conditions. After outlining parallelisms between a neutral superfluid and a charged…
For a dynamical system, it is known that the existence of a Lyapunov-type density function, called Lyapunov density or Rantzer's density function, implies convergence of Lebesgue almost all solutions to an equilibrium. Using the duality…
This paper develops a quantitatively accurate first-principles description for the frequency and the linewidth of collective electronic excitations in inhomogeneous weakly disordered systems. A finite linewidth in general has intrinsic and…
Using dynamical density functional theory (DDFT), we theoretically study Brownian self-diffusion and structural relaxation of hard disks and compare to experimental results on quasi two-dimensional colloidal hard spheres. To this end, we…
Covariant density functional theory (CDFT) is a modern theoretical tool for the description of nuclear structure phenomena. The current investigation aims at the global assessment of the accuracy of the description of the ground state…
Classical density-functional theory provides an efficient alternative to molecular dynamics simulations for understanding the equilibrium properties of inhomogeneous fluids. However, application of density-functional theory to multi-site…
The extension of the density functional theory (DFT) to include pairing correlations without formal violation of the particle-number conservation condition is described. This version of the theory can be considered as a foundation of the…
The Local Molecular Field Theory (LMF) developed by Weeks and co-workers has proved successful for treating the structure and thermodynamics of a variety of non-uniform liquids. By reformulating LMF in terms of one-body direct correlation…
Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…
Constrained density functional theory (cDFT) is a versatile electronic structure method that enables ground-state calculations to be performed subject to physical constraints. It thereby broadens their applicability and utility. Automated…
Local density approximation (LDA) to the density functional theory (DFT) has continuous derivative of total energy as a number of electrons function and continuous exchange-correlation potential, while in exact DFT both should be…