Related papers: Finite amplitude method in linear response TDDFT c…

In this paper, we study numerical approximations of the ground states in finite temperature density functional theory. We formulate the problem with respect to the density matrices and justify the convergence of the finite dimensional…

Time-dependent density-functional theory (TDDFT) is deemed to be a formally rigorous way of dealing with the time-evolution of a many-electron system at the level of electron densities rather than the underlying wavefunctions, which in turn…

In this paper, we discuss adaptive approximations of an elliptic eigenvalue optimization problem in a phase-field setting by a conforming finite element method. An adaptive algorithm is proposed and implemented in several two dimensional…

The standard series expansion for the period of a finite amplitude pendulum as a function of energy (and hence amplitude) provides a lower limit on the period when the series is truncated. An adjustment to the last term in the truncated…

In the present thesis we study absorption spectra of spin polarized isolated systems. Thus we introduce the density functional theory (DFT) formalism and its time dependent extension (TDDFT) together with the approximation used. In…

The extension of Time Dependent Density Functional Theory (TDDFT) to superfluid systems is discussed in the context of nuclear reactions and large amplitude collective motion.

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…

In this paper, we propose a numerical method of computing a Hadamard finite-part integral with a non-integral power singularity at an endpoint, that is, a finite part of a divergent integral as a limiting procedure. In the proposed method,…

Background: The quasiparticle random phase approximation (QRPA), within the framework of the nuclear density functional theory (DFT), has been a standard tool to access the collective excitations of the atomic nuclei. Recently, finite…

The finite amplitude method (FAM), which we have recently proposed (T. Nakatsukasa, T. Inakura, and K. Yabana, Phys. Rev. C 76, 024318 (2007)), simplifies significantly the fully self-consistent RPA calculation. Employing the FAM, we are…

A finite difference method (FDM) applicable to a two dimensional (2D) quantum dot was developed as a non-conventional approach to the theoretical understandings of quantum devices. This method can be applied to a realistic potential with an…

The application of methods of time-dependent density functional theory (TDDFT) to systems of qubits provided the interesting possibility of simulating an assigned Hamiltonian evolution by means of an auxiliary Hamiltonian having different…

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…

In this paper, we propose a numerical method of computing an Hadamard finite-part integral, a finite value assigned to a divergent integral, with a non-integral power singularity at the endpoint on a half infinite interval. In the proposed…

A new and thorough derivation of linear-response subsystem time-dependent density functional theory (TD-DFT) is presented and analyzed in detail. Two equivalent derivations are presented and naturally yield self-consistent subsystem TD-DFT…

Real-time time-dependent density functional theory (TDDFT) is presently the most accurate available method for computing electronic stopping powers from first principles. However, obtaining application-relevant results often involves either…

In this paper, we propose a numerical method of computing Hadamard finite-part integrals with an integral power singularity at the endpoint on a half infinite interval, that is, a finite value assigned to a divergent integral with an…

TD(0) is one of the most commonly used algorithms in reinforcement learning. Despite this, there is no existing finite sample analysis for TD(0) with function approximation, even for the linear case. Our work is the first to provide such…

Linear-response time-dependent (TD) density-functional theory (DFT) has been implemented in the pseudopotential wavelet-based electronic structure program BigDFT and results are compared against those obtained with the all-electron…

Optical force responses underpin nanophotonic actuator design, which requires a large number of force simulations to optimize structures. Commonly used computation methods, such as the finite-difference time-domain (FDTD) method, are…