Related papers: Spin-dependent gradient correction for more accura…
Earlier tests show that the Tao-Perdew-Staroverov-Scuseria (TPSS) nonempirical meta-generalized gradient approximation (meta-GGA) for the exchange-correlation energy yields more accurate surface energies than the local spin density (LSD)…
In this work we explore the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory. Our analysis focuses on the…
We derive and motivate a Laplacian-level, orbital-free meta-generalized-gradient approximation (LL-MGGA) for the exchange-correlation energy, targeting accurate ground-state properties of $sp$ and $sd$ metallic condensed matter, in which…
Warm dense matter is a highly active research area both at the frontier and interface of material science and plasma physics. We assess the performance of commonly used exchange-correlation (XC) approximation (LDA, PBE, PBEsol, and AM05) in…
Accurate prediction of spin-state energy difference is crucial for understanding the spin crossover (SCO) phenomena and is very challenging for the density functional approximations, especially for the local and semi-local approximations,…
Constructed to satisfy all known exact constraints and appropriate norms for a semilocal density functional, the strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation functional has shown early promise…
Angular Distributions for the target spin-dependent observables A$_{0y}$, A$_{xx}$, and A$_{yy}$ have been measured using polarized proton beams at several energies between 2 and 6 MeV and a spin-exchange optical pumping polarized $^3$He…
The vibrational averaging module of the Dalton Project was extended to work also with the Amsterdam Density Functional (ADF) program, making it possible to calculate vibrational corrections to properties and at the same time include a…
Similar to other electron correlation methods, many-body perturbation theory methods based on Green functions, such as the so-called $GW$ approximation, suffer from the usual slow convergence of energetic properties with respect to the size…
Using multiwavelets, we have obtained total energies and corresponding atomization energies for the GGA-PBE and hybrid-PBE0 density functionals for a test set of 211 molecules with an unprecedented and guaranteed $\mu$Hartree accuracy.…
This dissertation studies spin squeezing, entanglement and decoherence in large ensembles of cold, trapped alkali atoms with hyperfine spin f interacting with optical fields. Restricting the state of each atom to a qutrit embedded in the…
The atomic exchange effect will lead to a significant increase in the probability density of $\beta$ decays below a few keV. This effect is very important for scientific experiments that performed by low-energy electron spectroscopy…
Spin dependent recombination in GaAsN offers many interesting possibilities in the design of spintronic devices mostly due to its astounding capability to reach conduction band electron spin polarizations close to 100% at room temperature.…
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…
Recently, Tao and Mo (TM) derived a meta-generalized gradient approximation functional based on a model exchange-correlation hole. In this work, the performance of this functional is assessed on standard test sets, using the…
According to time-dependent density functional theory, the exact exchange-correlation kernel f$_{xc}$(n, q, $\omega$) determines not only the ground-state energy but also the excited-state energies/lifetimes and time-dependent linear…
Based on exact limits and quantum Monte Carlo simulations, we obtain, at any density and spin polarization, an accurate estimate for the energy of a modified homogeneous electron gas where electrons repel each other only with a long-range…
Weakly interacting Fermi gases exhibit rich collective dynamics in spin-dependent potentials, arising from correlations between spin degrees of freedom and conserved single atom energies, offering broad prospects for simulating many-body…
Molecular nanomagnets show clear signatures of coherent behavior and have a wide variety of effective low-energy spin Hamiltonians suitable for encoding qubits and implementing spin-based quantum information processing. At the nanoscale,…
A simple, novel, non-empirical, constraint-based orbital-free generalized gradient approximation (GGA) non-interacting kinetic energy density functional is presented along with illustrative applications. The innovation is adaptation of…