Related papers: A real-space, rela-time method for the dielectric …
Charged systems interacting via Coulomb forces can be efficiently simulated by introducing a local, diffusing degree of freedom for the electric field. This paper formulates the continuum electrodynamic equations corresponding to the…
The simplest density functional theory due to Thomas, Fermi, Dirac and Weizsacker is employed to describe the non-equilibrium thermodynamic evolution of an electron gas. The temperature effect is introduced via the Fermi-Dirac entropy,…
Linear response time-dependent density functional theory is used to study low-lying electronic continuum states of targets that can bind an extra electron. Exact formulas to extract scattering amplitudes from the susceptibility are derived…
We present an efficient linear-scaling algorithm for evaluating the analytical force and stress contributions derived from the exact-exchange energy, a key component in hybrid functional calculations. The algorithm, working equally well for…
We discuss two problems which are particularly challenging for approximations in time-dependent density functional theory (TDDFT) to capture: momentum-distributions in ionization processes, and memory-dependence in real-time dynamics. We…
The interplay of nuclear and electronic dynamics characterizes the multi-dimensional electronic spectra of various molecular and solid-state systems. Theoretically, the observable effect of such interplay can be accounted for by response…
We use continuum mechanics [Tao \emph{et al}, PRL{\bf 103},086401] to approximate the dynamic density response of interacting many-electron systems. Thence we develop a numerically efficient exchange-correlation energy functional based on…
We develop a method for modeling and simulating a class of two-phase flows consisting of two immiscible incompressible dielectric fluids and their interactions with imposed external electric fields in two and three dimensions. We first…
The nonlocal dielectric properties of liquid water are studied in the context of {\it ab initio} molecular dynamics simulations based on density functional theory. We calculate the dielectric response from the charge structure factor of the…
The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…
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…
A dielectric function including collisional correlations is derived by linearizing the self consistent Vlasov equation with a Fokker-Planck collision integral. The calculation yields the same type of dielectric function as in the…
Basic issues of the time-dependent density-functional theory are discussed, especially on the real-time calculation of the linear response functions. Some remarks on the derivation of the time-dependent Kohn-Sham equations and on the…
In this thesis we present a new formalism to study linear and non-linear response in extended systems. Our approach is based on real-time solution of an effective Schr\"odinger equation. The coupling between electrons and external field is…
The time-dependent density functional (TDDFT) equations may be written either for the Kohn-Sham orbitals in Hilbert space or for the single electron density matrix in Liouville space. A collective-oscillator, quasiparticle, representation…
Real-time time-dependent density functional theory, in conjunction with the Ehrenfest molecular dynamics scheme, is becoming a popular methodology to investigate ultrafast phenomena on the nanoscale. Thanks to recent developments, it is…
We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure.…
We present a new method to describe the kinetics of driven lattice gases with particle-particle interactions beyond hard-core exclusions. The method is based on the time-dependent density functional theory for lattice systems and allows one…
The first-order, in terms of electron-interaction in the perturbation theory, of the proper linear response function $\Pi ({\bf k}, \omega )$ gives rise to the exchange-contribution to the dielectric function $\epsilon ({\bf k} , \omega)$…
Time-dependent density functional theory is extended to include dissipative systems evolving under a master equation, providing a Hamiltonian treatment for molecular electronics. For weak electric fields, the isothermal conductivity is…