Related papers: Density matrices in O(N) electronic structure calc…
The past years have witnessed impressive advances in electronic structure calculation, especially in the complexity and size of the systems studied, as well as in computation time. Linear scaling methods based on empirical tight-binding…
As it stands, density matrix purification is a powerful tool for linear scaling electronic structure calculations. The convergence is rapid and depends only weakly on the band gap. However, as will be shown in this paper, there is room for…
In a tight binding framework, we analyze the characteristics of electronic states in strongly disordered materials (hopping sites are placed randomly with no local order) with tunneling matrix elements decaying exponentially in the atomic…
Our understanding of emission from a collection of emitters strongly interacting among them and also with other polarizable matter in proximity has been approximated by independent emission from the emitters. This is primarily due to our…
In the present work, the atomic and the electronic structures of Au3N, AuN and AuN2 are investigated using first-principles density-functional theory (DFT). We studied cohesive energy vs. volume data for a wide range of possible structures…
We present a method for calculating the spectrum of extended solids within reduced density matrix functional theory. An application of this method to the strongly correlated transition metal oxide series demonstrates that (i) an insulating…
We define the notion of effective stiffness and show that it can used to build sparsifiers, algorithms that sparsify linear systems arising from finite-element discretizations of PDEs. In particular, we show that sampling $O(n\log n)$…
Optimal recursive decomposition (or DR-planning) is crucial for analyzing, designing, solving or finding realizations of geometric constraint sytems. While the optimal DR-planning problem is NP-hard even for general 2D bar-joint constraint…
This paper establishes new connections between many-body quantum systems, One-body Reduced Density Matrices Functional Theory (1RDMFT) and Optimal Transport (OT), by interpreting the problem of computing the ground-state energy of a finite…
We report on a numerical study of the density matrix functional introduced by Lieb, Solovej and Yngvason for the investigation of heavy atoms in high magnetic fields. This functional describes {\em exactly} the quantum mechanical ground…
We study the use of von Neumann entropy constraints for obtaining lower bounds on the ground energy of quantum many-body systems. Known methods for obtaining certificates on the ground energy typically use consistency of local observables…
Astrophysical observations from NICER and gravitational wave data constrain the properties of matter at the cores of neutron stars, enabling us to probe high-density matter with greater accuracy. To understand its implications for neutron…
In the recent paper [17] the first experimental determination of the density matrix of a free electron beam has been reported. The employed method leads to a linear inverse problem with a positive semidefinite operator as unknown. The…
Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…
We provide a methodology to understand materials with complex bonding patterns, and apply it to the example of heteroanionic and lone pair materials. We build a tight-binding model based on Wannier functions fitted on density functional…
We propose a hybrid approach which employs the dynamical mean-field theory (DMFT) self-energy for the correlated, typically rather localized orbitals and a conventional density functional theory (DFT) exchange-correlation potential for the…
A critical challenge for density functional theory (DFT) in practice is its limited ability to treat static electron correlation, leading to errors in its prediction of charges, multiradicals, and reaction barriers. Recently, we combined…
This thesis describes the development of the density matrix embedding theory (DMET) and its applications to lattice strongly correlated electron problems, including a review of DMET theory and algorithms (Ch 2), investigation of finite size…
An algorithm for first-principles electronic structure calculations having a computational cost which scales linearly with the system size is presented. Our method exploits the real-space localization of the density matrix, and in this…
The last several decades have seen significant advances in the theoretical modeling of materials within the fields of solid-state physics and materials science, but many methods commonly applied to this problem struggle to capture strong…