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Density (or state) dependent pair potentials arise naturally from coarse-graining procedures in many areas of condensed matter science. However, correctly using them to calculate physical properties of interest is subtle and cannot be…
The real-time electronic dynamics on material surfaces is critically important to a variety of applications. However, their simulations have remained challenging for conventional methods such as the time-dependent density-functional theory…
When the energy functional of a Bose-condensed state of matter features an effective gauge potential which depends on the density $\rho$ of the condensate, the kinetic energy density of the matter field becomes nonlinear in $\rho$ and…
We consider the increase of the spatial variance of some inhomogeneous, non-equilibrium density (particles, energy, etc.) in a periodic quantum system of condensed matter-type. This is done for a certain class of initial quantum states…
The standard model of classical Density Functional Theory for pair potentials consists of a hard-sphere functional plus a mean-field term accounting for long ranged attraction. However, most implementations using sophisticated Fundamental…
Nanoscale optoelectronics and molecular-electronics systems operate with current injection and nonequilibrium tunneling, phenomena that challenge consistent descriptions of the steady-state transport. The current affects the…
The density-based action-integral functional introduced by Runge and Gross [Phys. Rev. Lett. 52, 997(1984)] in their foundation of time-dependent density-functional theory (TDDFT) is re-examined. Based on an obvious expansion of the…
We derive the relativistic quantum kinetic equation for massless fermions with vector and axial vector interaction using the Wigner function formalism. The vector and axial vector currents are self-consistently treated with corresponding…
Thermal transport coefficients are independent of the specific microscopic expression for the energy density and current from which they can be derived through the Green-Kubo formula. We discuss this independence in terms of a kind of gauge…
This contribution summarizes and explains various principles from physics which are used for the simulation of traffic flows in large street networks, the modeling of destination, transport mode, and route choice, or the simulation of urban…
We present the theory, implementation, and benchmarking of a real-time time-dependent density functional theory (RT-TDDFT) module within the RMG code, designed to simulate the electronic response of molecular systems to external…
We present a novel joint time-dependent density-functional theory for the description of solute-solvent systems in time-dependent external potentials. Starting with the exact quantum-mechanical action functional for both electrons and…
One of the few exact results for the description of the time-evolution of an inhomogeneous, interacting many-particle system is given by the Harmonic Potential Theorem (HPT). The relevance of this theorem is that it sets a tight constraint…
Recently, an Enskog-type kinetic theory for Vicsek-type models for self-propelled particles has been proposed [T. Ihle, Phys. Rev. E 83, 030901 (2011)]. This theory is based on an exact equation for a Markov chain in phase space and is not…
We study charge transport in a source-channel-drain system with a time-varying applied gate potential acting on the channel. We calculate both the current flowing from the source into the channel and out of the channel into the drain. The…
A new approach to the concept of particles and their production in quantum field theory is developed. A local operator describing the current of particle density is constructed for scalar and spinor fields in arbitrary gravitational and…
Time-dependent density functional theory (TDDFT) is presently enjoying enormous popularity in quantum chemistry, as a useful tool for extracting electronic excited state energies. This article discusses how TDDFT is much broader in scope,…
The dynamics of flow within a material transport network is dependent upon the dynamics of its power source. Responding to a change of these dynamics is critical for the fitness of living flow networks, e.g. the animal vasculature, which…
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…
We analyze theoretically the charging current into, and the transport current through, a nanoscale two-dimensional electron system with two parallel quantum dots embedded in a short wire placed in a photon cavity. A plunger gate is used to…