相关论文: Time-dependent density functional theory: Past, pr…

It is shown that the density-potential mapping and the ${\cal V}$-representability problems in the time-dependent current density functional theory (TDCDFT) are reduced to the solution of a certain many-body nonlinear Schr\"odinger equation…

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…

Reliable calculations of the structure of heavy elements are crucial to address fundamental science questions such as the origin of the elements in the universe. Applications relevant for energy production, medicine, or national security…

This article is a rough, quirky overview of both the history and present state of the art of density functional theory. The field is so huge that no attempt to be comprehensive is made. We focus on the underlying exact theory, the origin of…

Rabi oscillations have long been thought to be out of reach in simulations using time-dependent density functional theory (TDDFT), a prominent symptom of the failure of the adiabatic approximation for non-perturbative dynamics. We present a…

Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…

This article has been published as a chapter in "Chemical Reactivity Theory: A Density Functional View", ed. P. K. Chattaraj (CRC Press, New York, 2009), ch. 8, p. 105. In it, an overview of the relationship between time-dependent DFT and…

Time-dependent density-functional theory (TDDFT) often successfully reproduces excitation energies of finite systems, already in the adiabatic local-density approximation (ALDA). Here we show for prototypical molecular materials, i.e.,…

The determination of the elements of the S-matrix within the framework of time-dependent density-functional theory (TDDFT) has remained a widely open question. We explore two different methods to calculate state-to-state transition…

This chapter introduces thermal density functional theory, starting from the ground-state theory and assuming a background in quantum mechanics and statistical mechanics. We review the foundations of density functional theory (DFT) by…

Warm dense matter (WMD) describes an intermediate phase, between condensed matter and classical plasmas, found in natural and man-made systems. In a laboratory setting, WDM needs to be created dynamically. It is typically laser or…

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…

Optical processes in insulators and semiconductors, including excitonic effects, can be described in principle exactly using time-dependent density-functional theory (TDDFT). Starting from a linearization of the TDDFT semiconductor Bloch…

Localized molecular orbitals are often used for the analysis of chemical bonds, but they can also serve to efficiently and comprehensibly compute linear response properties. While conventional canonical molecular orbitals provide an…

Knowing the rate at which particle radiation releases energy in a material, the stopping power, is key to designing nuclear reactors, medical treatments, semiconductor and quantum materials, and many other technologies. While the nuclear…

The frequency-dependent response of a one-dimensional fermion system is investigated using Current Density Functional Theory (CDFT) within the local approximation (LDA). DFT-LDA, and in particular CDFT-LDA, reproduces very well the…

Multiscale plasmonic systems e.g. extended metallic nanostructures with sub-nanometer inter-distances) play a key role in the development of next-generation nano-photonic devices. An accurate modeling of the optical interactions in these…

Time-Dependent Density Functional Theory (TDDFT) has been currently established as a computationally cheaper, yet effective, alternative to the Many-Body Perturbation Theory (MBPT) for calculating the optical properties of solids. Within…

Time-dependent density functional theory continues to draw a large number of users in a wide range of fields exploring myriad applications involving electronic spectra and dynamics. Although in principle exact, the predictivity of the…

This chapter is devoted to exact conditions in time-dependent density functional theory. Many conditions have been derived for the exact ground-state density functional, and several have played crucial roles in the construction of popular…