Related papers: Comment on: Locally self-consistent embedding appr…
The gamut of todays internet-connected embedded devices has led to increased concerns regarding the security and confidentiality of data. Most internet-connected embedded devices employ mathematically secure cryptographic algorithms to…
Local aspects of magnetism of disordered FePt are investigated by ab initio fully relativistic full potential calculations, employing the supercell approach and the coherent potential approximation (CPA). The focus is on trends of the spin…
The central problem in electronic structure theory is the computation of the eigenvalues of the electronic Hamiltonian -- an unbounded, self-adjoint operator acting on a Hilbert space of antisymmetric functions. Coupled cluster (CC)…
The recently developed localized orbital scaling correction (LOSC) method shows the ability to systematically and size-consistently reduce the delocalization error existing in conventional density functional approximations (DFAs). Applying…
We elucidate the different mechanisms of wave localisation in disordered finite systems of subwavelength resonators, where the disorder is in the spatial arrangement of the resonators. To do so, we employ the capacitance matrix formalism…
The typical medium dynamical cluster approximation (TMDCA) is reformulated in the language of multiple scattering theory to make possible first principles calculations of the electronic structure of substitutionally disordered alloys…
The convergence property of a stochastic algorithm for the self-consistent field (SCF) calculations of electron structures is studied. The algorithm is formulated by rewriting the electron charges as a trace/diagonal of a matrix function,…
We derive a local approximation for the correlation energy in two-dimensional electronic systems. In the derivation we follow the scheme originally developed by Colle and Salvetti for three dimensions, and consider a Gaussian approximation…
A widely used approximation to the exchange-correlation functional in density functional theory is the local density approximation (LDA), typically derived from the properties of the homogeneous electron gas (HEG). We previously introduced…
We present a self-consistent theory of Anderson localization that yields a simple algorithm to obtain \emph{typical local density of states} as an order parameter, thereby reproducing the essential features of a phase-diagram of…
Deep domain adaptation methods can reduce the distribution discrepancy by learning domain-invariant embedddings. However, these methods only focus on aligning the whole data distributions, without considering the class-level relations among…
We propose a self-consistent method for electronic structure calculations of correlated systems, which combines the local spin-density approximation (LSDA) and the dynamical mean field theory (DMFT). The LSDA part is based on the exact…
We present exact analytical results revealing the existence of a countable infinity of unusual single particle states, which are localized with a multitude of localization lengths in a Vicsek fractal network with diamond shaped loops as the…
Quantum embedding methods have recently developed significantly to model large molecular structures. This work proposes a novel wave function theory in density functional theory (WTF-in-DFT) embedding scheme based on pair-coupled cluster…
Pervasive localization is essential for continuous tracking applications, yet existing solutions face challenges in balancing power consumption and accuracy. GPS, while precise, is impractical for continuous tracking of micro-assets due to…
We present a multi-scale approach to efficiently embed an ab initio correlated chemical fragment described by its energy-weighted density matrices, and entangled with a wider mean-field many-electron system. This approach, first presented…
We recently introduced the dynamical cluster approximation(DCA), a new technique that includes short-ranged dynamical correlations in addition to the local dynamics of the dynamical mean field approximation while preserving causality. The…
A new scheme of first-principles computation for strongly correlated electron systems is proposed. This scheme starts from the local-density approximation (LDA) at high-energy band structure, while the low-energy effective Hamiltonian is…
We revisit the classic stability problem of the buckling of an inextensible, axially compressed beam on a nonlinear elastic foundation with a semi-analytical approach to understand how spatially localized deformation solutions emerge in…
By merging single-site typical medium theory with density functional theory we introduce a self-consistent framework for electronic structure calculations of materials with substitutional disorder which takes into account Anderson…