相关论文: Are natural orbitals useful for generating an effi…
Traditional multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) methods are based on a single orthonormal orbital basis (OB). For atoms with complicated shell structures, a large OB is needed to saturate all the…
We obtain order estimates for the best uniform orthogonal trigonometric approximations of $2\pi$-periodic functions, whose $(\psi,\beta)$-derivatives belong to unit balls of spaces $L_{p}, \ 1\leq p<\infty$, in case at consequences…
This work presents a novel approach to distribute orbitals into subspaces within electron-pairing-based natural orbital functionals (NOFs). This approach modifies the coupling between weakly and strongly occupied orbitals by applying an…
A one-electron Schroedinger equation based on special one-electron potentials for atoms is shown to exist that produces orbitals for an arbitrary molecule that are sufficiently accurate to be used without modification to construct single-…
Understanding interactions between chiral active particles -- self-propelling and self-rotating entities -- is crucial for uncovering how chiral active matter self-organizes into dynamic structures. Although fluctuation-induced forces in…
Given a polynomial or a rational map f we associate to it a space of maps. We introduce local coordinates in this space, which are essentially the set of critical values of the map. Then we consider an arbitrary periodic orbit of f with…
We consider an extension of the kinetic equation developed by Newell & Zakharov (A.C. Newell and V.E. Zakharov. The role of the generalized Phillips' spectrum in wave turbulence. Phys.Lett.A, 372:4230-4233, 2008). The new equation takes…
Hole semiconductor nanowires (NW) are promising platforms to host spin qubits and Majorana bound states for topological qubits because of their strong spin-orbit interactions (SOI). The properties of these systems depend strongly on the…
We have explained and comprehensively illustrated in Part I that the generalized Pauli constraints suggest a natural extension of the concept of active spaces. In the present Part II, we provide rigorous derivations of the theorems involved…
The availability of neutron spallation-source instruments that provide total scattering powder diffraction has led to an increased application of real-space structure analysis using the pair distribution function. Currently, the analytical…
Surface interactions provide a class of mechanisms which can be employed for propulsion of micro- and nanometer sized particles. We investigate the related efficiency of externally and self-propelled swimmers. A general scaling relation is…
The screened quasi-relativistic potential is used for describing spin-orbit splitting in $^{3}P_{J}$ waves of quark-antiquark system. Fermi-Breit equation is solved numerically in configuration interaction approximation. This approximation…
In this paper we discuss the development of a fast and accurate waveform model for the quasi-circular orbital evolution of extreme-mass-ratio-inspirals (EMRIs). This model simply employs the data of a few numerical Teukoulsky-based energy…
Let $f:R^m \to R$ be a smooth function such that $f(0)=0$. We give a condition on $f$ when for arbitrary preserving orientation diffeomorphism $\phi:\mathbb{R} \to \mathbb{R}$ such that $\phi(0)=0$ the function $\phi\circ f$ is right…
Fermionic natural occupation numbers (NON) do not only obey Pauli's famous exclusion principle but are even further restricted to a polytope by the generalized Pauli constraints, conditions which follow from the fermionic exchange…
In a recent work, we introduced the foundations of an orthogonally constrained complete active space self-consistent field (OC-CASSCF) framework that produces state-specific molecular orbitals for mutually orthogonal multiconfigurational…
The direct long-term changes occurring in the orbital dynamics of a local gravitationally bound binary system $S$ due to the post-Newtonian tidal acceleration caused by an external massive source are investigated. A class of systems made of…
Within the framework of natural orbital functional theory, having a convenient representation of the occupation numbers and orbitals becomes critical for the computational performance of the calculations. Recognizing this, we propose an…
The scaling property of the thermodynamic free energy ($\Phi$) of a system at global equilibrium has been examined using a real-time method known as the virial theorem. We demonstrate these scaling properties through a derived relation…
We present a practical algorithm to compute models of rational functions with minimal resultant under conjugation by fractional linear transformations. We also report on a search for rational functions of degrees 2 and 3 with rational…