Related papers: Thermal density functional theory: Time-dependent …
Another way to evaluate the spectral-correlation properties of thermal fields of solids is suggested. Such a method takes into account detailed structure of the interface transition layer separating one bulk region from those of the vacuum…
We present an implementation of time-dependent density-functional theory (TDDFT) in the linear response formalism enabling the calculation of low energy optical absorption spectra for large molecules and nanostructures. The method avoids…
Real-time time-dependent density functional theory (rt-TDDFT) is a well-established method for studying the dynamic response of matter in the femtosecond or optical range. In this method, the Kohn-Sham (KS) wave functions are propagated…
We present a new time-dependent Density Functional approach to study the relaxational dynamics of an assembly of interacting particles subject to thermal noise. Starting from the Langevin stochastic equations of motion for the velocities of…
Various ways to analyze the dynamical response of clusters and molecules to electromagnetic perturbations exist. Particularly rich information can be obtained from measuring the properties of electrons emitted in the course of the…
This paper studies the performance of time-dependent density-functional theory (TDDFT) for calculating the dielectric function of semiconductors and insulators at finite momentum transfer, comparing against the standard Bethe-Salpeter…
The real-time-propagation formulation of time-dependent density-functional theory (RT-TDDFT) is an efficient method for modeling the optical response of molecules and nanoparticles. Compared to the widely adopted linear-response TDDFT…
Classical density functional theory (cDFT) and dynamical density functional theory (DDFT) are modern statistical mechanical theories for modeling many-body colloidal systems at the one-body density level. The theories hinge on knowing the…
The fluctuation-dissipation relation (FDR) links thermal fluctuations and dissipation at thermal equilibrium through temperature. Extending it beyond equilibrium conditions in pursuit of broadening thermodynamics is often feasible, albeit…
Multi-configuration range-separated density-functional theory is extended to the time-dependent regime. An exact variational formulation is derived. The approximation, which consists in combining a long-range…
A density functional theory (DFT) that accounts for van der Waals (vdW) interactions in condensed matter, materials physics, chemistry, and biology is reviewed. The insights that led to the construction of the Rutgers-Chalmers van der Waals…
Large deviation theory (LDT) provides a mathematical framework to quantify the probabilities of rare events in stochastic systems. In this study, we applied LDT to model a chemical reaction system and demonstrated that the fluctuation…
A derivation of the Fluctuation-Dissipation Theorem for the microcanonical ensemble is presented using linear response theory. The theorem is stated as a relation between the frequency spectra of the symmetric correlation and response…
We present a time-dependent density functional theory (TDDFT) based approach to compute the light-matter couplings between two different manifolds of excited states relative to a common ground state. These quantities are the necessary…
The multi-terminal generalization of the steady-state density functional theory for the description of electronic and thermal transport (iq-DFT) is presented. The linear response regime of the framework is developed leading to exact…
Recently, Tao and Mo proposed an accurate meta-generalized gradient approximation for the exchange-correlation energy. The exchange part is derived from the density matrix expansion, while the correlation part is obtained by improving the…
A formulation of the density functional theory is constructed on the foundations of entropic inference. The theory is introduced as an application of maximum entropy for inhomogeneous fluids in thermal equilibrium. It is shown that entropic…
Within the framework of time-dependent density-functional theory (TDDFT), we derive the dynamical linear response of LDA+U functional and benchmark it on NiO, a prototypical Mott insulator. Formulated using real-space Wannier functions, our…
We explore a new formalism to study the nonlinear electronic density response based on Kohn-Sham density functional theory (KS-DFT) at partially and strongly quantum degenerate regimes. It is demonstrated that the KS-DFT calculations are…
A time-dependent density functional theory (TDDFT) for a quantum many-body system on a lattice is formulated rigorously. We prove the uniqueness of the density-to-potential mapping and demonstrate that a given density is $v$-representable…