Related papers: Generalized Kohn-Sham iteration on Banach spaces
We show that a recently introduced generalized scheme of quantum mechanics has connections to Li\'{e}nard and Levinson-Smith classes of nonlinear systems. For the Li\'{e}nard type, which has coefficients of odd and odd symmetry, we…
We develop a generalized hybrid iterative approach for computing solutions to large-scale Bayesian inverse problems. We consider a hybrid algorithm based on the generalized Golub-Kahan bidiagonalization for computing Tikhonov regularized…
Bayesian statistical inference for Generalized Linear Models (GLMs) with parameters lying on a constrained space is of general interest (e.g., in monotonic or convex regression), but often constructing valid prior distributions supported on…
Greedy algorithms which use only function evaluations are applied to convex optimization in a general Banach space $X$. Along with algorithms that use exact evaluations, algorithms with approximate evaluations are treated. A priori upper…
The functional renormalization group method is used to take into account the vacuum polarization around localized bound states generated by external potential. The application to Atomic Physics leads to improved Hartree-Fock and Kohn-Sham…
This paper develops a geometric approach of variational analysis for the case of convex objects considered in locally convex topological spaces and also in Banach space settings. Besides deriving in this way new results of convex calculus,…
The optimized effective potential method is formulated as a convex minimization problem. This formulation does not require assumptions about $v$-representability nor functional differentiability. The formulation provides a natural framework…
In this short note, we extend the linear convergence result of the Cauchy algorithm, derived recently by E. Klerk, F. Glineur, and A. Taylor, from the case of smooth strongly convex functions to the case of restricted strongly convex…
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…
A nonlinear equation in a Banach space is written as a linear equation with a linear operator depending on the unknown solution. This method, which we call a global linearization method, differs essentially from the local linearization…
The density functional approach in the Kohn-Sham approximation is widely used to study properties of many-electron systems. Due to the nonlinearity of the Kohn-Sham equations, the general self-consistence searching method involves…
We propose to expand the territory of density functional theory to strongly correlated electrons by reformulating the Kohn-Sham scheme in the representation of fractionalized particles. We call it the ``KS* scheme.'' Using inhomogeneous…
Starting from the observation that one of the most successful methods for solving the Kohn-Sham equations for periodic systems -- the plane-wave method -- is a spectral method based on eigenfunction expansion, we formulate a spectral method…
Deriving accurate energy density functional is one of the central problems in condensed matter physics, nuclear physics, and quantum chemistry. We propose a novel method to deduce the energy density functional by combining the idea of the…
In the relativistic and the nonrelativistic theoretical treatment of moderate and high-power laser-matter interaction, the generalized Bessel function occurs naturally when a Schr\"odinger-Volkov and Dirac-Volkov solution is expanded into…
In this paper, a novel adaptive finite element method is proposed to solve the Kohn-Sham equation based on the moving mesh (nonnested mesh) adaptive technique and the augmented subspace method. Different from the classical self-consistent…
By introducing a set of auxiliary equations representing a many-body system, we have derived an extension of the Kohn-Sham scheme for the density functional theory. These equations consist of a Kohn-Sham-type equation determining…
Recently, a new connection between density functional theory and kinetic theory has been proposed. In particular, it was shown that the Kohn-Sham (KS) equations can be reformulated as a macroscopic limit of the steady-state solution of a…
Two of the most widely used electronic structure theory methods, namely Hartree-Fock and Kohn-Sham density functional theory, both requires the iterative solution of a set of Schr\"odinger-like equations. The speed of convergence of such…
We propose a new generalised Kohn-Sham or constrained hybrid method, where the exchange potential is the (equally weighted) average of the nonlocal Fock exchange term and the self-interaction-corrected exchange potential, as obtained from…