Related papers: Numerically Stable Resonating Hartree-Fock
A practical and simple stable method for calculating Fourier integrals is proposed, effective both at low and at high frequencies. An approach based on the fruitful idea of Levin, to use of the collocation method to approximate the slowly…
We propose an energy-stable parametric finite element method (ES-PFEM) for simulating solid-state dewetting of thin films in two dimensions via a sharp-interface model, which is governed by surface diffusion and contact line (point)…
We propose a framework to learn the time-dependent Hartree-Fock (TDHF) inter-electronic potential of a molecule from its electron density dynamics. Though the entire TDHF Hamiltonian, including the inter-electronic potential, can be…
In silico models of cardiac electromechanics couple together mathematical models describing different physics. One instance is represented by the model describing the generation of active force, coupled with the one of tissue mechanics. For…
A simple approximation within the framework of the hybrid methods for the calculation of the electronic structure of solids is presented. By considering only the diagonal elements of the perturbation operator (Hartree-Fock exchange minus…
Density functional theory (DFT) can run into serious difficulties with localized states in elements such as transition metals with occupied-d states and oxygen. In contrast, Hartree-Fock (HF) method can be a better approach for such…
This work presents a general framework for deriving exact and approximate Newton self-consistent field (SCF) orbital optimization algorithms by leveraging concepts borrowed from differential geometry. Within this framework, we extend the…
Nonlocal kinetic energy density functionals (KEDFs) with density-dependent kernels are currently the most accurate functionals available for orbital-free density functional theory (OF-DFT) calculations. However, despite advances in…
The responsivity of perturbation sensing can be effectively enhanced by using higher-order exceptional points (HOEPs) due to their nonlinear response to frequency perturbations. However, experimental realization can be difficult due to the…
In this paper, we construct two kinds of exponential SAV approach with relaxation (R-ESAV) for dissipative system. The constructed schemes are linear and unconditionally energy stable. They can guarantee the positive property of SAV without…
The ground-state Hartree-Fock (HF) wavefunction of the Hooke's atom is not known in closed form, contrary to the exact solution. The single HF orbital involved has thus far been studied using expansion techniques only, leading to slightly…
We consider monotone inclusions defined on a Hilbert space where the operator is given by the sum of a maximal monotone operator $T$ and a single-valued monotone, Lipschitz continuous, and expectation-valued operator $V$. We draw motivation…
A nonlinear electronic circuit comprising of three nodes with a feedback loop is analyzed. The system has two stable states, a uniform state and a sinusoidal oscillating state, and it transitions from one to another by means of a Hopf…
In many applications, it is impractical -- if not even impossible -- to obtain data to fit a known cubature formula (CF). Instead, experimental data is often acquired at equidistant or even scattered locations. In this work, stable (in the…
3D free boundary equilibrium computations have recently been used to model external kinks and edge harmonic oscillations (EHOs), comparing with linear MHD stability codes, and nonlinear analytic theory [Kleiner et al, PPCF 61 084005…
We perform two types of {\it ab initio} perturbation calculations of effective interactions in the Hartree--Fock (HF) basis instead of the harmonic-oscillator basis: one is called the Brillouin--Wigner (BW) perturbation and another is…
This paper studies diagonal implicit symplectic extended Runge--Kutta--Nystr\"{o}m (ERKN) methods for solving the oscillatory Hamiltonian system $H(q,p)=\dfrac{1}{2}p^{T}p+\dfrac{1}{2}q^{T}Mq+U(q)$. Based on symplectic conditions and order…
Tensor network states and specifically matrix-product states have proven to be a powerful tool for simulating ground states of strongly correlated spin models. Recently, they have also been applied to interacting fermionic problems,…
We investigate the ability of an ensemble reservoir computing approach to predict the long-term behaviour of the phase-space region in which the motion of charged particles in hadron storage rings is bounded, the so-called dynamic aperture.…
We use the Hartree-Fock method to study an interacting one-dimensional electron system on a finite wire, partially depleted at the center by a smooth potential barrier. A uniform one-Tesla Zeeman field is applied throughout the system. We…