Related papers: Strongly localised molecular orbitals for $\alpha$…
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…
Highly localized kernels constructed by orthogonal polynomials have been fundamental in recent development of approximation and computational analysis on the unit sphere, unit ball and several other regular domains. In this work we first…
We investigate the coupling of different quantum-embedding approaches with a third molecular-mechanics layer, which can be either polarizable or non-polarizable. In particular, such a coupling is discussed for the multilevel families of…
An effective set of the Hartree-Fock (HF) equations are derived for electrons of the muonic systems, i.e., molecules containing a positively charged muon, conceiving the muon as a quantum oscillator, which are completely equivalent to the…
Complex crystal structures are composed of multiple local environments, and how this type of order emerges spontaneously during crystal growth has yet to be fully understood. We study crystal growth across various structures and along…
Highly localized kernels based on orthogonal polynomials have been studied and utilized over several regular domains. Much of the results deduced via these kernels can be treated uniformly in the framework of localizable spaces of…
It has recently been shown that configuration state functions (CSF) with local orbitals can provide a compact reference state for low-spin open-shell electronic structures, such as antiferromagnetic states. However, optimizing a low-spin…
In this paper, we propose a parallel optimization method for electronic structure calculations based on a single orbital-updating approximation. It is shown by our numerical experiments that the method is efficient and reliable for atomic…
This paper constructs a unified family of nonconforming finite element spaces for $H\Lambda^k$ in $\mathbb{R}^n$ ($0\leqslant k\leqslant n$, $n\geqslant 1$). The spaces employ piecewise Whitney forms as shape functions, and include the…
Entropy alone can self-assemble hard particles into colloidal crystals of remarkable complexity whose structures are the same as atomic and molecular crystals, but with larger lattice spacings. Although particle-based molecular simulation…
High-$\kappa$ metal oxides are a class of materials playing an increasingly important role in modern device physics and technology. Here we report theoretical investigations of the properties of structural and lattice dielectric constants…
This paper reports an implementation of Hartree-Fock linear response with complex orbitals for computing electronic spectra of molecules in a strong external magnetic fields. The implementation is completely general, allowing for…
In this paper, we propose a generic and systematic approach for study of the electronic structure for atoms or molecules. In particular, we address the issue of single particle states, or orbitals, which should be one of the most important…
A two-orbital two-electron diatomic model resembling LiH is used to investigate the differences between the exact L\"owdin-Shull and approximate Hartree-Fock-Bogoliubov and Baerends-Buijse density matrix functionals in the medium- to…
Coupled cluster calculations are traditionally performed over Hartree-Fock reference orbitals (HF-CC methodology). However, it has been repeatedly argued in the literature that the use of a Kohn-Sham reference (KS-CC methodology) might…
The theory for condensation of higher fermionic clusters is developed. Fully selfconsistent nonlinear equations for the quartet order parameter in strongly coupled fermionic systems are established and solved. The breakdown of the…
On the basis of the "molecular-orbital" representation which describes generic flat-band models, we propose a systematic way to construct a class of flat-band models with finite-range hoppings that have topological natures. In these models,…
The natural orbital functional theory (NOFT) has emerged as an alternative formalism to both density functional (DF) and wavefunction methods. In NOFT, the electronic structure is described in terms of the natural orbitals (NOs) and their…
Molecular orbital theory is powerful both as a conceptual tool for understanding chemical bonding, and as a theoretical framework for ab initio quantum chemistry. Despite its undoubted success, MO theory has well documented shortcomings,…
We systematically investigate the electronic structure, magnetic order, and valence states of $\alpha$-Pu$_{2}$O$_{3}$ (\emph{C}-type) by using first-principles calculations. $\alpha$-Pu$_{2}$O$_{3}$ can be constructed from PuO$_{2}$ by…