相关论文: High-performance linear-scaling electronic structu…

We review our recently developed methods for large-scale electronic structure calculations, both in one-electron theory and many-electron theory. The method are based on the density matrix representation, together with the Wannier state…

We describe a novel iterative strategy for Kohn-Sham density functional theory calculations aimed at large systems (> 1000 electrons), applicable to metals and insulators alike. In lieu of explicit diagonalization of the Kohn-Sham…

Superpositions of coherent light states, are vital for quantum technologies. However, restrictions in existing state preparation and characterization schemes, in combination with decoherence effects, prevent their intensity enhancement and…

Using a real-space high order finite-difference approach, we investigate the electronic structure of large spherical silicon nanoclusters. Within Kohn-Sham density functional theory and using pseudopotentials, we report the self-consistent…

Given a set of Kohn-Sham orbitals from an insulating system, we present a simple, robust, efficient and highly parallelizable method to construct a set of, optionally orthogonal, localized basis functions for the associated subspace. Our…

We have created heralded coherent state superpositions (CSS), by subtracting up to three photons from a pulse of squeezed vacuum light. To produce such CSSs at a sufficient rate, we used our high-efficiency photon-number-resolving…

For large scale electronic structure calculation, the Krylov subspace method is introduced to calculate the one-body density matrix instead of the eigenstates of given Hamiltonian. This method provides an efficient way to extract the…

Learning over sparse, high-dimensional data frequently necessitates the use of specialized methods such as the hashing trick. In this work, we design a highly scalable alternative approach that leverages the low degree of feature…

We present a straightforward, noniterative projection scheme that can represent the electronic ground state of a periodic system on a finite atomic-orbital-like basis, up to a predictable number of electronic states and with controllable…

We introduce an algorithm that is simultaneously memory-efficient and low-scaling for applying ab initio molecular Hamiltonians to matrix-product states (MPS) via the tensor-hypercontraction (THC) format. These gains carry over to Krylov…

We propose and demonstrate a novel method to generate a large-amplitude coherent-state superposition (CSS) via ancilla-assisted photon-subtraction. The ancillary mode induces quantum interference of indistinguishable processes, widening the…

The need to perform quantum state tomography on ever larger systems has spurred a search for methods that yield good estimates from incomplete data. We study the performance of compressed sensing (CS) and least squares (LS) estimators in a…

We present a method for total energy minimizations and molecular dynamics simulations based either on tight-binding or on Kohn-Sham hamiltonians. The method leads to an algorithm whose computational cost scales linearly with the system…

High-content biological microscopy targets high-resolution imaging across large fields-of-view (FOVs). Recent works have demonstrated that computational imaging can provide efficient solutions for high-content microscopy. Here, we use…

A novel low complexity method to perform self-consistent electronic-structure calculations using the Kohn-Sham formalism of density functional theory is presented. Localization constraints are neither imposed nor required thereby allowing…

Recent trends of ab initio studies and progress in methodologies for electronic structure calculations of strongly correlated electron systems are discussed. The interest for developing efficient methods is motivated by recent discoveries…

We present an efficient computational approach to perform real-space electronic structure calculations using an adaptive higher-order finite-element discretization of Kohn-Sham density-functional theory (DFT). To this end, we develop an…

One of the goals in the development of large scale electronic structure methods is to perform calculations explicitly for a localised region of a system, while still taking into account the rest of the system outside of this region. An…

An efficient and robust linear scaling method is presented for large scale {\it ab initio} electronic structure calculations of a wide variety of materials including metals. The detailed short range and the effective long range…

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…