相关论文: High-order density-matrix perturbation theory

It is shown here that Kohn-Sham equations cannot be derived from Hohenberg-Kohn theory without an additional postulate. Assuming that a functional derivative with respect to total electron density exists leads in general to a theory…

We present a high order perturbation approach to quantitatively calculate spectral densities in three distinct steps starting from the model Hamiltonian and the observables of interest. The approach is based on the perturbative continuous…

We present a method to compute high-order derivatives of the total energy which can be used in the framework of density functional theory. We provide a proof of the $2n+1$ theorem for a general class of energy functionals in which the…

Density functional theory is currently the most widely applied method in electronic structure theory. The Kohn-Sham method, based on a fictitious system of non-interacting particles, is the work horse of the theory. The particular form of…

We extend the density functional perturbation theory formalism to the case of non-collinear magnetism. The main problem comes with the exchange-correlation (XC) potential derivatives, which are the only ones that are affected by the…

We propose a way to improve energy density functionals (EDFs) in the density functional theory based on the combination of the inverse Kohn--Sham method and the density functional perturbation theory. Difference between the known EDF and…

In this work, we propose to extend an approach to calculate at any order $(n)$, the functional derivative of the diffracted field with respect to the permittivity-contrast function. These derivatives obtained for different orders are used…

We derive analytical shape derivative formulas of the system matrix representing electric field integral equation discretized with Raviart-Thomas basis functions. The arising integrals are easy to compute with similar methods as the entries…

We present a theoretical framework for deriving the general $n$-th order Fr\'echet derivatives of singular values in real rectangular matrices, by leveraging reduced resolvent operators from Kato's analytic perturbation theory for…

Diagrammatic techniques to compute perturbatively the spectral properties of Euclidean Random Matrices in the high-density regime are introduced and discussed in detail. Such techniques are developed in two alternative and very different…

We present for static density functional theory and time-dependent density functional theory calculations an all-electron method which employs high-order hierarchical finite element bases. Our mesh generation scheme, in which structured…

The Taylor expansion of wave fields with respect to shape parameters has a wide range of applications in wave scattering problems, including inverse scattering, optimal design, and uncertainty quantification. However, deriving the high…

We present a rigorous formulation of generalized Kohn-Sham density-functional theory. This provides a straightforward Kohn-Sham description of many-body systems based not only on particle-density but also on any other observable. We…

Density functional theory for a simple model of dendrimers is proposed. The theory is based on fundamental measure theory which accounts for the hard-sphere repulsion of the segments and on the Wertheim first-order perturbation theory for…

We derive a closed-form, analytical expression for the spectrum of long-wavelength density perturbations in inflationary models with two (or more) inflaton degrees of freedom that is valid in the slow-roll approximation. We illustrate…

The derivative discontinuity of the exchange-correlation functional of density-functional theory is cast as the difference of two types of electron affinities. We show that standard Kohn-Sham calculations can be used to calculate both…

Density matrix perturbation theory [Phys. Rev. Lett. Vol. 92, 193001 (2004)] provides an efficient framework for the linear scaling computation of response properties [Phys. Rev. Lett. Vol. 92, 193002 (2004)]. In this article, we generalize…

We provide a systematic formula, in terms of integer partitions, that generates perturbation theory explicitly at an arbitrary order. Our approach naturally includes an infinite number of perturbations and uses a single matrix equation that…

We present an efficient computational approach to perform real-space electronic structure calculations using an adaptive higher-order finite-element discretization of Kohn-Sham density-functional theory (DFT). To this end, we develop an…

Molecular dynamics simulations are indispensable for exploring the behavior of atoms and molecules. Grounded in quantum mechanical principles, quantum molecular dynamics provides high predictive power but its computational cost is dominated…