Related papers: Magnetic circular dichroism in real-time time-depe…
The formalism of density functional theory (DFT) can be easily extended to the time dependent case (TDDFT). However, while in the static case the theory is well established and is expected to be, at least in principle, an exact approach for…
This paper presents some absorbing boundary conditions (ABC) for simulations based on the time-dependent density-functional theory (TDDFT). The boundary conditions are expressed in terms of the elements of the density-matrix, and it is…
The recently proposed dynamical effective field model (DEFM) is quantitatively accurate for describing dynamical magnetic response of ferrofluids. In paper I it is derived under the framework of dynamical density functional theory, via…
The adiabatic temperature change ($\Delta T_{ad}$) of a magnetic refrigerant can be indirectly estimated through field ($H$) and temperature ($T$) dependent magnetization ($M$) and specific heat ($C_p$) measurements. A direct integration…
Dynamical studies of MHD turbulence on the one hand, and arguments based upon magnetic helicity on the other, have yielded seemingly contradictory estimates for the $\alpha$ parameter in turbulent dynamo theory. Here we show, with direct…
A novel approach to electronic correlations and magnetism of crystals based on realistic electronic structure calculations is reviewed. In its simplest form it is a combination of the ``local density approximation'' (LDA) and the dynamical…
Time-dependent response and correlation functions are studied in random quantum systems composed of infinitely many parts without mutual interaction and defined with statistically independent random matrices. The latter are taken within the…
It has been known for some time that the exchange-correlation potential in time-dependent density functional theory is an intrinsically nonlocal functional of the density as soon as one goes beyond the adiabatic approximation. In this paper…
It is known that the longitudinal and transverse excitation modes can exist in the vicinity of a quantum critical point in the ordered phase of quantum magnetic systems. The total moment sum rule for such systems is derived on the basis of…
We present a diagrammatic formulation of a theory for the time dependence of density fluctuations in equilibrium systems of interacting Brownian particles. To facilitate derivation of the diagrammatic expansion we introduce a basis that…
The dynamic effects on a magnetic system exposed to a time-oscillating external temperature are studied using Monte Carlo simulations on the classic 2D Ising Model. The time dependence of temperature is defined as $T(t)=T_0 + A \cdot…
We implemented various DFT+U schemes, including the ACBN0 self-consistent density-functional version of the DFT+U method [Phys. Rev. X 5, 011006 (2015)] within the massively parallel real-space time-dependent density functional theory…
X-ray Thomson scattering (XRTS) constitutes an essential technique for diagnosing material properties under extreme conditions, such as high pressures and intense laser heating. Time-dependent density functional theory (TDDFT) is one of the…
Time-dependent density-functional theory (TDDFT) is a computationally efficient first-principles approach for calculating optical spectra in insulators and semiconductors, including excitonic effects. We show how exciton wave functions can…
In their famous paper Kohn and Sham formulated a formally exact density-functional theory (DFT) for the ground-state energy and density of a system of $N$ interacting electrons, albeit limited at the time by certain troubling…
The time evolution of the magnetization of a magnetic molecular crystal is obtained in an external time-dependent magnetic field, with sweep rates in the kT/s range. We present the 'exact numerical' solution of the time dependent…
We present a graphical analysis of the adiabatic connections underlying double-hybrid density-functional methods that employ second-order perturbation theory. Approximate adiabatic connection formulae relevant to the construction of these…
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…
In this work we deal with the shape optimization of an electric machine considering time-dependent effects such as eddy currents. The considered electric machine is an interior permanent magnet synchronous machine and we minimize the…
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…