Related papers: Numerically Stable Resonating Hartree-Fock
The paper is concerned with the inverse scattering problem for Maxwell's equations in three dimensional anisotropic periodic media. We study a new imaging functional for fast and stable reconstruction of the shape of anisotropic periodic…
The self-consistent field method utilized for solving the Hartree-Fock (HF) problem and the closely related Kohn-Sham problem, is typically thought of as one of the cheapest methods available to quantum chemists. This intuition has been…
We use a fully self-consistent Hartree$-$Fock (HF) based continuum random phase approximation (CRPA) to calculate strength functions $S(E)$ and transition densities $\rho_t(r)$ for isoscalar giant resonances with multipolarities $L = 0$, 1…
The mechanism that restores the pseudo-spin symmetry (PSS) are investigated under the relativistic Hartree-Fock (RHF) approach, by focusing on the in-medium balance between nuclear attractive and repulsive interactions. It is illustrated…
The full dynamics of a synchronous recurrent neural network model with Ising binary units and a Hebbian learning rule with a finite self-interaction is studied in order to determine the stability to synaptic and stochastic noise of…
The development of variational density functional theory approaches to excited electronic states is impeded by limitations of the commonly used self-consistent field (SCF) procedure. A method based on a direct optimization approach as well…
We present a modification of the $\Delta$SCF method of calculating energies of excited states, in order to make it applicable to resonance calculations of molecules adsorbed on metal surfaces, where the molecular orbitals are highly…
In this paper we consider scattering resonance computations in optics when the resonators consist of frequency dependent and lossy materials, such as metals at optical frequencies. The proposed computational approach combines a novel…
We describe a method of solving the nuclear Skyrme-Hartree-Fock problem by using a deformed Cartesian harmonic oscillator basis. The complete list of expressions required to calculate local densities, total energy, and self-consistent…
Wigner molecules formed at high magnetic fields in circular and elliptic quantum dots are studied by exact diagonalization (ED) and unrestricted Hartree-Fock (UHF) methods with multicenter basis of displaced lowest Landau level wave…
We present a new energy-stable open boundary condition, and an associated numerical algorithm, for simulating incompressible flows with outflow/open boundaries. This open boundary condition ensures the energy stability of the system, even…
We explore the existence and behaviour of holomorphic restricted Hartree-Fock (h-RHF) solutions for two-electron problems. Through algebraic geometry, the exact number of solutions with $n$ basis functions is rigorously identified as…
We develop a statistical method to learn a molecular Hamiltonian matrix from a time-series of electron density matrices. We extend our previous method to larger molecular systems by incorporating physical properties to reduce…
Low-rank matrix estimation under heavy-tailed noise is challenging, both computationally and statistically. Convex approaches have been proven statistically optimal but suffer from high computational costs, especially since robust loss…
With the widespread use of self-consistent field methods, including Hartree-Fock and Density Functional Theory, the implications of accelerating these methods are immense. To this end, we develop a tensor hypercontraction construction with…
This paper addresses the electromagnetic inverse scattering problem of determining the location and shape of anisotropic objects from near-field data. We investigate both cases involving the Helmholtz equation and Maxwell's equations for…
A uniform derivation is presented of the self-consistent field equations in a finite basis set. Both restricted and unrestricted Hartree-Fock (HF) theory as well as various density functional (DF) approximations are considered. The unitary…
We present an investigation of the performance of the relativistic multi-reference Fock-space coupled cluster (FSCC) method for predicting molecular hyperfine structure (HFS) constants, including a thorough computational study to estimate…
A linear-scaling algorithm is presented for computing the Hartree-Fock (HF) exchange matrix using concentric atomic density fitting. The algorithm utilizes the stronger distance dependence of the three-center electron repulsion integrals…
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…