Related papers: SPARC: Accurate and efficient finite-difference fo…

Purpose: To develop SPARCQ (Signal Profile Asymmetries for Rapid Compartment Quantification), a novel approach to quantify fat fraction using asymmetries in the phase-cycled bSSFP profile. Methods: SPARCQ uses phase-cycling to obtain bSSFP…

Density matrix embedding theory (DMET) [Phys. Rev. Lett., 109, 186404 (2012)], introduced a new approach to quantum cluster embedding methods, whereby the mapping of strongly correlated bulk problems to an impurity with finite set of bath…

An implementation of full self-consistency over the electronic density in the DFT+DMFT framework on the basis of a plane wave-projector augmented wave (PAW) DFT code is presented. It allows for an accurate calculation of the total energy in…

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…

In this work we explore the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory. Our analysis focuses on the…

An improved version of the sparse multiway kernel spectral clustering (KSC) is presented in this brief. The original algorithm is derived from weighted kernel principal component (KPCA) analysis formulated within the primal-dual…

We present results of systematic calculations of the isospin-symmetry-breaking corrections to the superallowed I=$0+,T=1 --> I=0+,T=1 beta-decays, based on the self-consistent isospin- and angular-momentum-projected nuclear density…

We derive closed-form expressions for the poles and zeros of approximate fractional integrator/differentiator filters, which correspond to spectral roll-off filters having any desired log-log slope to a controllable degree of accuracy over…

We propose a novel scheme to bring reduced density matrix functional theory (RDMFT) into the realm of density functional theory (DFT) that preserves the accurate density functional description at equilibrium, while incorporating accurately…

Self-consistent relativistic random-phase approximation (RPA) in the radial coordinate representation is established by using the finite amplitude method (FAM). Taking the isoscalar giant monopole resonance in spherical nuclei as example,…

We introduce a practical hybrid approach that combines orbital-free density functional theory (DFT) with Kohn-Sham DFT for speeding up first-principles molecular dynamics simulations. Equilibrated ionic configurations are generated using…

We consider the problem of spectral clustering under group fairness constraints, where samples from each sensitive group are approximately proportionally represented in each cluster. Traditional fair spectral clustering (FSC) methods…

We present CheSS, the "Chebyshev Sparse Solvers" library, which has been designed to solve typical problems arising in large-scale electronic structure calculations using localized basis sets. The library is based on a flexible and…

We investigate a density-functional theory (DFT) approach for an unpolarized trapped dilute Fermi gas in the unitary limit . A reformulation of the recent work of T. Papenbrock [Phys. Rev. A, {\bf 72}, 041602(R) (2005)] in the language of…

Within the finite-field Kohn-Sham framework, static electric response properties of diatomic molecules are presented. The electronic energy, dipole moment ({\boldmath$\mu$}), static dipole polarizability ({\boldmath$\alpha$}) and…

In his monograph Chebyshev and Fourier Spectral Methods, John Boyd claimed that, regarding Fourier spectral methods for solving differential equations, ``[t]he virtues of the Fast Fourier Transform will continue to improve as the relentless…

The parallel full approximation scheme in space and time (PFASST) is a parallel-in-time integrator that allows to integrate multiple time-steps simultaneously. It has been shown to extend scaling limits of spatial parallelization strategies…

We present the first mathematical analysis of stochastic density functional theory (DFT) in the context of the Hartree approximation. We motivate our analysis via the notion of nearly-optimal or $\tilde{O}(n)$ scaling with respect to the…

We present a spectrum-splitting approach to conduct all-electron Kohn-Sham density functional theory (DFT) calculations by employing Fermi-operator expansion of the Kohn-Sham Hamiltonian. The proposed approach splits the subspace containing…

We demonstrate in the present study that self-consistent calculations based on the self-energy functional theory (SFT) are possible for the electronic structure of realistic systems in the context of quantum chemistry. We describe the…