Related papers: A robust solver for wavefunction-based Density Fun…
Quantum computers hold promise to enable efficient simulations of the properties of molecules and materials; however, at present they only permit ab initio calculations of a few atoms, due to a limited number of qubits. In order to harness…
We show how a ground state trial wavefunction of a Fermi liquid can be systematically improved introducing a sequence of renormalized coordinates through an iterative backflow transformation. We apply this scheme to calculate the ground…
Using a hydrogen molecule as a test system we demonstrate how to compute the effective potential according to the formalism of the new density functional theory (DFT), in which the basic variable is the set of spherically averaged densities…
We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…
Density-functional theory (DFT) has revolutionized computer simulations in chemistry and material science. A faithful implementation of the theory requires self-consistent calculations. However, this effort involves repeatedly diagonalizing…
Density Functional Theory (DFT) has become the quasi-standard for ab-initio simulations for a wide range of applications. While the intrinsic cubic scaling of DFT was for a long time limiting the accessible system size to some hundred…
We introduce a novel energy functional for ground-state electronic-structure calculations. Its fundamental variables are the natural spin-orbitals of the implied singlet many-body wave function and their joint occupation probabilities. The…
An iterative algorithm for state determination is presented that uses as physical input the probability distributions for the eigenvalues of two or more observables in an unknown state $\Phi$. Starting form an arbitrary state $\Psi_{0}$, a…
A new approach for calculating spectral density functions of strongly correlated electron systems is proposed within the exact diagonalization method of dynamical mean-field theory (DMFT). This approach is based on the analytic continuation…
The derivation of the state of the art tensorial versions of Fundamental Measure Theory (a form of classical Density Functional Theory for hard spheres) are re-examined in the light of the recently introduced concept of global stability of…
Reliable and robust convergence to the electronic ground state within density functional theory (DFT) Kohn-Sham (KS) calculations remains a thorny issue in many systems of interest. In such cases, charge sloshing can delay or completely…
The general formulation of a technically advantageous method to find the ground state solution of the Schrodinger equation in configuration space for systems with a number of particles A greater than 4 is presented. The wave function is…
A new iterative technique is presented for solving of initial value problem for certain classes of multidimensional linear and nonlinear partial differential equations. Proposed iterative scheme does not require any discretization,…
We apply a range of density-functional-theory-based methods capable of describing van der Waals interactions to weakly bonded layered solids in order to investigate their accuracy for extended systems. The methods under investigation are…
In this paper we present an extension of standard iterative splitting schemes to multiple splitting schemes for solving higher order differential equations. We are motivated by dynamical systems, which occur in dynamics of the electrons in…
The theory of matrix splitting is a useful tool for finding solution of rectangular linear system of equations, iteratively. The purpose of this paper is two-fold. Firstly, we revisit theory of weak regular splittings for rectangular…
An iterative scheme for solving ill-posed nonlinear operator equations with monotone operators is introduced and studied in this paper. A Dynamical Systems Method (DSM) algorithm for stable solution of ill-posed operator equations with…
In this paper, we design a new iterative algorithm for solving pseudomonotone equilibrium problems in real Hilbert spaces. The advantage of our algorithm is that it requires only one strongly convex programming problem at each iteration.…
Wavefunctions for large electron numbers $N$ are plagued by the Exponential Wall Problem (EWP), i.e., an exponential increase in the dimensions of Hilbert space with $N$. Therefore they loose their meaning for macroscopic systems, a point…
We present GW many-body results for ground-state properties of two simple but very distinct families of inhomogenous systems in which traditional implementations of density-functional theory (DFT) fail drastically. The GW approach gives…