Related papers: Numerically Stable Resonating Hartree-Fock
Reconfigurable electromagnetic structures (REMSs), such as reconfigurable reflectarrays (RRAs) or reconfigurable intelligent surfaces (RISs), hold significant potential to improve the spectral efficiency of wireless communication systems…
This work explores the global optimization problem of finding lowest-energy configurations (ground states) in disordered continuous spins models from statistical physics, with a particular focus on the random field XY model. Due to an…
We present the implementation of a quadratically convergent Self-consistent field (QCSCF) algorithm based on an adaptive trust-radius optimization scheme for restricted open-shell Hartree-Fock (ROHF), restricted Hartree-Fock (RHF), and…
A stabilized finite element method is introduced for the simulation of time-periodic creeping flows, such as those found in the cardiorespiratory systems. The new technique, which is formulated in the frequency rather than time domain,…
We present an implementation of the multiconfiguration time-dependent Hartree-Fock method based on the adaptive finite element method for molecules under intense laser pulses. For efficient simulations, orbital functions are propagated by a…
We calculate the ground state phase diagram of the homogeneous electron gas in two dimensions within the Hartree-Fock approximation. At high density, we find stable solutions, where the electronic charge and spin density form an…
Excited states play a central role in determining the physical properties of quantum matter, yet their accurate computation in many-body systems remains a formidable challenge for numerical methods. While neural quantum states have…
Federated learning faces severe communication bottlenecks due to the high dimensionality of model updates. Communication compression with contractive compressors (e.g., Top-K) is often preferable in practice but can degrade performance…
Magnetohydrodynamic instabilities like Toroidal Alfv\'en Eigenmodes or core-localized modes such as Beta Induced Alfv\'en Eigenmodes and Reversed Shear Alfv\'en Eigenmodes driven by fast particles can lead to significant redistribution and…
Starting from the adiabatic time-dependent Hartree-Fock approximation (ATDHF), we propose an efficient method to calculate the Thouless-Valatin moments of inertia for the nuclear system. The method is based on the rapid convergence of the…
In our recent work on iterative computation in hardware, we showed that arbitrary-precision solvers can perform more favorably than their traditional arithmetic equivalents when the latter's precisions are either under- or over-budgeted for…
Neural rendering can be used to reconstruct implicit representations of shapes without 3D supervision. However, current neural surface reconstruction methods have difficulty learning high-frequency geometry details, so the reconstructed…
An alternative numerical method is developed to find stable and unstable periodic orbits of nonlinear dynamical systems. The method exploits the high-efficiency of the Levenberg-Marquardt algorithm for medium-sized problems and has the…
A challenge in modeling time-dependent strong-field processes such as high-harmonic generation for many-body systems, is how to effectively represent the electronic continuum. We apply Rothe's method to the time-dependent Hartree-Fock…
We propose an efficient algorithm for the recently published electron/hole-transfer Dynamical-weighted State-averaged Constrained CASSCF (eDSC/hDSC) method studying charge transfer states and D$_1$-D$_0$ crossings for systems with odd…
In order to stabilize nonlinear systems modeled by stochastic differential equations, we design a Fast Exponentially Stable and Safe Neural Controller (FESSNC) for fast learning controllers. Our framework is parameterized by neural…
The Hartree-Fock states of the many-electron atomic system can be unstable with respect to a static or dynamic shift of the electron shells. An appropriate non-rigid shell model for atomic clusters is developed. It permits to formulate a…
Nonequilibrium self-assembly is the root of all emergent complexity, including life. In quantum materials emergent metastable states have become a very fashionable topic of research, but the study of resulting mesoscopic state dynamics is…
We consider nearly-integrable Hamiltonian systems defined over a non-resonant domain. In the neighborhood of resonances, we use Nekhoroshev-like estimates to provide effective stability bounds for the action variables over long time. The…
The structure of approximate two electron wavefunction is deeply investigated, both theoretically and numerically, in the strong-field driven ionization dynamics. Theoretical analyses clarify that for two electron singlet systems, the…