Related papers: Improving approximate-optimized effective potentia…
An approximate solution to the time-dependent density functional theory (TDDFT) response equations for finite systems is developed, yielding corrections to the single-pole approximation. These explain why allowed Kohn-Sham transition…
This paper develops a robust fixed time optimization framework for constrained problems that guarantees exact constraint satisfaction and convergence to KKT points within fixed time , independent of initial conditions. The approach treats…
It was recently shown [Y. Suzuki, L. Lacombe, K. Watanabe, and N. T. Maitra, Phys. Rev. Lett. 119, 263401 (2017)] that peak and valley structures in the exact exchange-correlation potential of time-dependent density functional theory are…
The asymptotic strong-coupling behavior as well as the exact critical exponents from scalar field theory even in the simplest case of $1+1$ dimensions have not been obtained yet. Hagen Kleinert has linked both critical exponents and strong…
We present and test a new approximation for the exchange-correlation (xc) energy of Kohn-Sham density functional theory. It combines exact exchange with a compatible non-local correlation functional. The functional is by construction free…
We propose a self-consistent approximate solution of the disordered Kondo-lattice model (KLM) to get the interconnected electronic and magnetic properties of 'local-moment' systems like diluted ferromagnetic semiconductors. Aiming at…
With the aim of constructing an electronic structure approach that systematically goes beyond the GW and random phase approximation (RPA) we introduce a vertex correction based on the exact-exchange (EXX) potential of time-dependent density…
A simple explanation is given for the exactness of the extended Koopmans' theorem for computing the removal energy of any many-electron system to the lowest-energy ground state ion of a given symmetry. In particular, by removing the…
In this work, we have used the exchange-only optimized effective potential in the self-consistent calculations of the density functional Kohn-Sham equations for simple metal clusters in stabilized jellium model with self-compression. The…
This article contributes to a framework for a computational indirect method based on the Pontryagin maximum principle to efficiently solve a class of state constrained time-optimal control problems in the presence of a time-dependent flow…
In this article, we derive fully guaranteed error bounds for the energy of convex nonlinear mean-field models. These results apply in particular to Kohn-Sham equations with convex density functionals, which includes the reduced Hartree-Fock…
To address the impact of electron correlations in the linear and non-linear response regimes of interacting many-electron systems exposed to time-dependent external fields, we study one-dimensional (1D) systems where the interacting problem…
In this paper, we investigate how structural properties of the constraint system impact the oracle complexity of smooth non-convex optimization problems with convex inequality constraints over a simple polytope. In particular, we show that,…
We obtain the exact Kohn-Sham potentials $V_{\mathrm{KS}}$ of time-dependent density-functional theory for 1D Hubbard chains, driven by a d.c.\ external field, using the time-dependent electron density and current density obtained from…
The exchange-correlation hole and potential of the homogeneous electron gas have been investigated within the random-phase approximation, employing the plasmon-pole approximation for the linear density response function. The angular…
In this paper, non-variational systems of differential equations containing small terms are considered, and a consistent approach for deriving approximate conservation laws through the introduction of approximate Lagrange multipliers is…
We formulate a time-dependent density functional theory for the coupled dynamics of electrons and nuclei that goes beyond the Born-Oppenheimer (BO) approximation. We prove that the time-dependent marginal nuclear probability density…
Excited electronic states of molecules and solids play a fundamental role in fields such as catalysis and electronics. In electronic structure calculations, excited states typically correspond to saddle points on the surface described by…
The extended Davis-Kahan theorem makes use of polynomial matrix transformations to produce bounds at least as tight as the standard Davis-Kahan theorem. The optimization problem of finding transformation parameters resulting in optimal…
The asymptotic Karush-Kuhn-Tucker (AKKT) optimality conditions are distinguished from other approaches in the literature by virtue of their capacity to be effectively derived through numerical methods, such as the utilization of an…