相关论文: On an "interaction by moments" property of four ce…
We investigate configuration-interaction (CI) calculations on a basis of molecular orbitals generated by preliminary density-functional theory (DFT) calculations. We use this CI/DFT framework to improve the modeling of core-excited states…
Self-interaction is a fundamental flaw of practical Kohn-Sham Density Functional Theory (KS DFT) approximations responsible for numerous qualitative and even catastrophic shortcomings. Whereas self-interaction is easy to characterize in…
Selective configuration interaction methods approximate correlated molecular ground- and excited states by considering only the most relevant Slater determinants in the expansion. While a recently proposed neural-network-assisted approach…
This article examines the time-dependent Hartree-Fock (TDHF) approximation of single-particle dynamics in systems of interacting fermions. We find the TDHF approximation to be accurate when there are sufficiently many particles and the…
We present a fully self-consistent computational framework composed by Hartree-Fock plus ran- dom phase approximation where the spin-orbit and Coulomb terms of the interaction are included in both steps of the calculations. We study the…
Discrete time crystals are periodically driven systems characterized by a response with periodicity $nT$, with $T$ the period of the drive and $n>1$. Typically, $n$ is an integer and bounded from above by the dimension of the local (or…
In 5$d^2$ Mott insulators with strong spin-orbit coupling, the lowest pseudospin states form a non-Kramers doublet, which carries quadrupolar and octupolar moments. A family of double perovskites where magnetic ions form a face-centered…
We study the operator product expansion (OPE) of identical scalars in a conformal four-point correlator as a Stieltjes moment problem, and use Riemann-Liouville type fractional differential operators to generate classical moments from the…
External non-uniform magnetic fields acting on molecules induce non-collinear spin-densities and spin-symmetry breaking. This necessitates a general two-component Pauli spinor representation. In this paper, we report the implementation of a…
The ground state of atoms from H to Ar was calculated using a self-interaction correction to local and gradient dependent density functionals. The correction can significantly improve the total energy and makes the orbital energies…
This article concerns the time-dependent Hartree-Fock (TDHF) approximation of single-particle dynamics in systems of interacting fermions. We find that the TDHF approximation is accurate when there are sufficiently many particles and the…
Exchange interaction strongly influences the long-range behaviour of localised electron orbitals. It violates the oscillation theorem (creates extra nodes) and produces a power-law decay instead of the usual exponential decrease at large…
In this study, we use Hubbard-Corrected density functional theory (DFT+$U$) to derive spin model Hamiltonians consisting of Heisenberg exchange interactions up to the fourth nearest neighbors and bi-quadratic interactions. We map the…
We discuss various ways to handle self-interaction corrections (SIC) to Density Functional Theory (DFT) calculations. To that end, we use a simple model of few particles in a finite number of states together with a simple zero-range…
In unparticle physics, operators of the conformal sector have self-interactions, and these are unsuppressed for strong coupling. The 3-point interactions are completely determined by conformal symmetry, up to a constant. We do not know of…
Rotation-induced time-odd components in the nuclear mean field are analyzed using the Hartree-Fock cranking approach with effective interactions SIII, SkM*, and SkP. Identical dynamical moments ${{\cal J}^{(2)}}$ are obtained for pairs of…
The interactions between charge and orbitally ordered $d$-electrons are important in many transition metal oxides. We propose an effective energy model for such interactions, parameterized with DFT+U calculations, so that energy…
The contribution of the spin-orbit interaction in Hartree-Fock calculations for closed shell nuclei is studied. We obtain explicit expressions for the finite range spin-orbit force. New terms with respect to the traditional spin-orbit…
In the interaction of two electric quadrupoles, there is at short distances a contact term proportional to the second derivative of a delta function. This contact term contributes to the hyperfine splitting of bound states of two particles…
Coulomb integrals, i.e., matrix elements of bare or screened Coulomb interaction between one-electron orbitals, are fundamental objects in many approaches developed to tackle the challenging problem of calculating the electronic structure…