Related papers: Benchmarking the accuracy of the separable resolut…
Atomic norm methods have recently been proposed for spectral super-resolution with flexibility in dealing with missing data and miscellaneous noises. A notorious drawback of these convex optimization methods however is their lower…
This article presents an optimized algorithm and implementation for calculating resolution-of-the-identity Hartree-Fock (RI-HF) energies and analytic gradients using multiple Graphics Processing Units (GPUs). The algorithm is especially…
In electronic structure calculations, the transcorrelated method consists in transforming the Hamiltonian so as to remove the Coulomb cusp in its eigenfunctions. As a result, the wavefunction can be described more accurately without…
A recently developed finite element approach for fully numerical atomic structure calculations [S. Lehtola, Int. J. Quantum Chem. 119, e25945 (2019)] is extended to the description of atoms with spherically symmetric densities via…
We develop a stochastic formulation of the optimally-tuned range-separated hybrid density functional theory which enables significant reduction of the computational effort and scaling of the non-local exchange operator at the price of…
A common way to evaluate electronic integrals for polyatomic molecules is to use Becke's partitioning scheme [J. Chem. Phys.88, 2547 (1988)] in conjunction with overlapping grids centered at each atomic site. The Becke scheme was designed…
We present an efficient, linear-scaling implementation for building the (screened) Hartree-Fock exchange (HFX) matrix for periodic systems within the framework of numerical atomic orbital (NAO) basis functions. Our implementation is based…
In this work, the required algebra to employ the resolution of the identity approximation within Piris Natural Orbital Functional (PNOF) is developed, leading to an implementation named DoNOF-RI. The arithmetic scaling is reduced from…
The $GW$ method for calculating quasi-particle energies of solids commonly begin from a DFT Hamiltonian and Kohn-Sham orbitals in a plane wave basis. Screening of the coulomb interaction is implemented using the inverse dielectric function…
The recently developed Doubles Connected Moments (DCM) expansion offers a tractable approach for computing correlation energy, exhibiting an noniterative O(N^6) scaling with system size N. Benchmark calculations on a set of molecules…
A resolution of identity approach to explicitly correlated congruent transformed Hamiltonian (CTH) is presented. One of the principle challenges associated with the congruent transformation of the many-electron Hamiltonian is the generation…
We implement and benchmark the frozen core approximation, a technique commonly adopted in electronic structure theory to reduce the computational cost by means of mathematically fixing the chemically inactive core electron states. The…
We present a numerical tool for solving the non-relativistic Kohn-Sham problem for spherically-symmetric atoms. It treats the Schr\"{o}dinger equation as an integral equation relying heavily on convolutions. The solver supports different…
We propose a nonadiabatic non-Abelian geometric quantum operation scheme to realize universal quantum computation with mesoscopic Rydberg atoms. A single control atom entangles a mesoscopic ensemble of target atoms through long-range…
This paper analyzes monostatic sensing by a user equipment (UE) for a setting in which the UE is unable to resolve multiple targets due to their interference within a single resolution bin. It is shown how sensing accuracy, in terms of both…
Randomized benchmarking (RB) is the gold standard for experimentally evaluating the quality of quantum operations. The current framework for RB is centered on groups and their representations, but this can be problematic. For example,…
The expensive cost of computing exact exchange in periodic systems limits the application range of density functional theory with hybrid functionals. To reduce the computational cost of exact change, we present a range-separated algorithm…
The implementation of the orbital minimization method (OMM) for solving the self-consistent Kohn-Sham (KS) problem for electronic structure calculations in a basis of non-orthogonal numerical atomic orbitals of finite-range is reported. We…
Various many-body perturbation theory techniques for calculating electron behavior rely on {\it W}, the screened Coulomb interaction. Computing {\it W} requires complete knowledge of the dielectric response of the electronic system, and the…
In the present work, we investigate the computational efficiency afforded by higher-order finite-element discretization of the saddle-point formulation of orbital-free density functional theory. We first investigate the robustness of viable…