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We present a hybrid OpenMP/Charm++ framework for solving the $\mathcal{O} (N)$ Self-Consistent-Field eigenvalue problem with parallelism in the strong scaling regime, $P\gg{N}$, where $P$ is the number of cores, and $N$ a measure of system…

This article presents a new and efficient alternative to well established algorithms for molecular geometry optimization. The new approach exploits the approximate decoupling of molecular energetics in a curvilinear internal coordinate…

We develop Entanglement Perturbation Theory (EPT) for infinite Quasi-1D quantum systems. The spin 1/2 Heisenberg chain with ferromagnetic nearest neighbor (NN) and antiferromagnetic next nearest neighbor (NNN) interactions with an…

We propose a scalable analog quantum simulator for quantum electrodynamics (QED) in two spatial dimensions. The setup for the U(1) lattice gauge field theory employs inter-species spin-changing collisions in an ultra-cold atomic mixture…

Many-particle confinement (localization) is studied for a 1D system of spinless fermions with nearest-neighbor hopping and interaction, or equivalently, for an anisotropic Heisenberg spin-1/2 chain. This system is frequently used to model…

We propose a robust and scalable scheme to generate an $N$-qubit $W$ state among separated quantum nodes (cavity-QED systems) by using linear optics and postselections. The present scheme inherits the robustness of the Barrett-Kok scheme…

In the first part of a series of two papers, we present in considerable detail a collision-driven molecular dynamics algorithm for a system of nonspherical particles, within a parallelepiped simulation domain, under both periodic or…

We present the first near optimal approximation schemes for the maximum weighted (uncapacitated or capacitated) $b$--matching problems for non-bipartite graphs that run in time (near) linear in the number of edges. For any…

We show how one may perform a stochastic unraveling which respects weak permutation symmetry for models of $N$ emitters coupled to a common system (e.g. a cavity mode). For problems involving 2-level emitters, such an unravelling reduces…

Boundary integral methods are highly suited for problems with complicated geometries, but require special quadrature methods to accurately compute the singular and nearly singular layer potentials that appear in them. This paper presents a…

We introduce an algorithm based on Generalized Dual Method (GDM) to efficiently study the dynamics of a particle in quasiperiodic environments without the need to use periodic approximations or to save the information of the vertices that…

We develop numerical methods for elliptic systems governed by partial segregation constraints, in which three nonnegative components are required to have a vanishing pointwise product throughout the domain. This constraint enforces that at…

The many-body perturbation theory within the $GW$ approximation is a widely used method for describing the electronic band structures in real materials. Its application to large-scale systems is, however, impeded by its high computational…

Based on quasinormal-mode theory, we propose a novel approach enabling a deep analytical insight into the multi-parameter design and optimization of nonlinear photonic structures at subwavelength scale. A key distinction of our method from…

Several methodologies are developed for large-scale atomistic simulations with fully quantum mechanical description of electron systems. The important methodological concepts are (i) generalized Wannier state, (ii) Krylov subspace and (iii)…

We provide approximation algorithms for two problems, known as NECKLACE SPLITTING and $\epsilon$-CONSENSUS SPLITTING. In the problem $\epsilon$-CONSENSUS SPLITTING, there are $n$ non-atomic probability measures on the interval $[0, 1]$ and…

A new result in convex analysis on the calculation of proximity operators in certain scaled norms is derived. We describe efficient implementations of the proximity calculation for a useful class of functions; the implementations exploit…

We propose a series of quantum algorithms for computing a wide range of quantum entropies and distances, including the von Neumann entropy, quantum R\'{e}nyi entropy, trace distance, and fidelity. The proposed algorithms significantly…

We present a detailed comparison between ONETEP, our linear-scaling density functional method, and the conventional pseudopotential plane wave approach in order to demonstrate its high accuracy. Further comparison with all-electron…

We develop a formalism to calculate the quasi-particle energy within the GW many-body perturbation correction to the density functional theory (DFT). The occupied and virtual orbitals of the Kohn-Sham (KS) Hamiltonian are replaced by…