Related papers: Adaptive hybrid density functionals
We introduce an orbital free electron density functional approximation based on alchemical perturbation theory. Given convergent perturbations of a suitable reference system, the accuracy of popular self-consistent Kohn-Sham density…
Optimal quantum control theory carries a huge promise for quantum technology. Its experimental application, however, is often hindered by imprecise knowledge of the its input variables, the quantum system's parameters. We show how to…
Conformational energies of n-butane, n-pentane, and n-hexane have been calculated at the CCSD(T) level and at or near the basis set limit. Post-CCSD(T) contribution were considered and found to be unimportant. The data thus obtained were…
We introduce and employ two QM:QM schemes (a quantum mechanical method embedded into another quantum mechanical method) and report their performance for the X23 set of molecular crystals. We furthermore present the theory to calculate the…
A systematic way of improving exchange-correlation energy functionals of density functional theory has been to make them satisfy more and more exact relations. Starting from the initial GGA functionals, this has culminated into the recently…
We examine the performance of a recently developed nonlocal density functional in predicting a model noncovalent interaction, the weak bond between an aromatic $\pi$ system and an aliphatic C-H group. The new functional is a significant…
Chemical accuracy serves as an important metric for assessing the effectiveness of the numerical method in Kohn--Sham density functional theory. It is found that to achieve chemical accuracy, not only the Kohn--Sham wavefunctions but also…
We present an efficient and accurate implementation of hybrid exchange-correlation (XC) functionals in the SIESTA code, enabling large-scale simulations based on Hartree-Fock-type exact exchange combined with strictly localized numerical…
Physics-Informed Neural Networks (PINNs) enforce governing equations by penalizing PDE residuals at interior collocation points, but standard collocation strategies - uniform sampling and residual-based adaptive refinement - can oversample…
Accurate prediction for the electronic structure properties of halide perovskites plays a significant role in the design of highly efficient and stable solar cells. While density functional theory (DFT) within the generalized gradient…
We present a non-decomposable approximation for the non-additive non-interacting kinetic energy (NAKE) for covalent bonds based on the exact behavior of the von Weizs\"{a}cker (vW) functional in regions dominated by one orbital. This…
The electronic band structures of two-dimensional materials are significantly different from those of their bulk counterparts, due to quantum confinement and strong modifications of electronic screening. An accurate determination of…
In this article we study adaptive finite element methods (AFEM) with inexact solvers for a class of semilinear elliptic interface problems. We are particularly interested in nonlinear problems with discontinuous diffusion coefficients, such…
We have developed an ensemble density functional theory which includes spin degrees of freedom for nonuniform quantum Hall systems. We have applied this theory using a local-spin-density approximation to study the edge reconstruction of…
Quantum mechanical methods based on the density functional theory (DFT) offer a realistic possibility of first-principles design of organic donor-acceptor systems and engineered band-gap materials. This promise is contingent upon the…
The treatment of atomic anions with Kohn-Sham density functional theory (DFT) has long been controversial since the highest occupied molecular orbital (HOMO) energy, $E_{HOMO}$, is often calculated to be positive with most approximate…
We consider a one dimensional interacting bose-fermi mixture with equal masses of bosons and fermions, and with equal and repulsive interactions between bose-fermi and bose-bose particles. Such a system can be realized in experiments with…
The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density…
We present an adaptive algorithm for the computation of quantities of interest involving the solution of a stochastic elliptic PDE where the diffusion coefficient is parametrized by means of a Karhunen-Lo\`eve expansion. The approximation…
Accurate electrochemical models are essential for the safe and efficient operation of lithium-ion batteries in real-world applications such as electrified vehicles and grid storage. Reduced-order models (ROM) offer a balance between…