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In this article, we consider quantum crystals with defects in the reduced Hartree-Fock framework. The nuclei are supposed to be classical particles arranged around a reference periodic configuration. The perturbation is assumed to be small…
A multi-configuration mixing approach built on essentially complex, symmetry-projected Hartree-Fock-Bogoliubov (HFB) mean fields is introduced. The mean fields are obtained by variation after projection. The configuration space consists out…
Federated learning increasingly operates in a large-model regime where communication, memory, and computation are all scarce. Typically, non-IID client data induce drift that degrades the stability and performance of local training.…
An accurate description of electron correlation is one of the most challenging problems in quantum chemistry. The exact electron correlation can be obtained by means of full configuration interaction (FCI). A simple strategy for…
In past decades the scientific community has been looking for a reliable first-principles method to predict the electronic structure of solids with high accuracy. Here we present an approach which we call the quasiparticle self-consistent…
Repeated computations on the same molecular system, but with different geometries, are often performed in quantum chemistry, for instance, in ab-initio molecular dynamics simulations or geometry optimizations. While many efficient…
Coupled cluster theory with a Kohn-Sham reference (KS-CC) can dramatically outperform its Hartree-Fock counterpart for strongly correlated systems, but the origin of these improvements has remained unclear. Here we demonstrate that these…
A computer code is presented for solving the equations of Hartree-Fock-Bogoliubov (HFB) theory by the gradient method, motivated by the need for efficient and robust codes to calculate the configurations required by extensions of HFB such…
Efficient computation of molecular integrals and Hartree-Fock energy remains a central topic in quantum-chemistry algorithm development. Although many sophisticated open-source packages are available, understanding their implementations…
Our general interest is in self-consistent-field (scf) theories of disordered fermions. They generate physically relevant sub-ensembles ("scf-ensembles") within a given Altland-Zirnbauer class. We are motivated to investigate such ensembles…
We show that, as in Hartree Fock theory, the orbitals for excited state mean field theory can be optimized via a self-consistent one-electron equation in which electron-electron repulsion is accounted for through mean field operators. In…
The coalescence and disappearance of Hartree--Fock (HF) solutions as the molecular structure varies have been a common source of criticism for the breakdown of the HF approximation to the potential energy surfaces. However, recent…
Quantum error correction is essential for fault-tolerant quantum computing. However, standard methods relying on active measurements may introduce additional errors. Autonomous quantum error correction (AQEC) circumvents this by utilizing…
Recently, numerous meta-heuristic based approaches are deliberated to reduce the computational complexities of several existing approaches that include tricky derivations, very large memory space requirement, initial value sensitivity etc.…
Projection-free optimization via different variants of the Frank-Wolfe (FW) method has become one of the cornerstones in large scale optimization for machine learning and computational statistics. Numerous applications within these fields…
Fusion cross-sections are computed for the $^{40}$Ca$+^{40}$Ca system over a wide energy range with two microscopic approaches where the only phenomenological input is the Skyrme energy density functional. The first method is based on the…
We study the {\sc Uniform Circle Formation} ({\sc UCF}) problem for a swarm of $n$ autonomous mobile robots operating in \emph{Look-Compute-Move} (LCM) cycles on the Euclidean plane. We assume our robots are \emph{luminous}, i.e. embedded…
We present a density matrix approach for computing global solutions of restricted open-shell Hartree-Fock theory, based on semidefinite programming (SDP), that gives upper and lower bounds on the Hartree-Fock energy of quantum systems.…
The variational inclusion of spin-orbit coupling in self-consistent field (SCF) calculations requires a generalised two-component framework, which permits the single-determinant wave function to completely break spin symmetry. The…
We present a novel method for designing higher-order Control Barrier Functions (CBFs) that guarantee convergence to a safe set within a user-specified finite. Traditional Higher Order CBFs (HOCBFs) ensure asymptotic safety but lack…