Related papers: Tuning the range separation parameter in periodic …

The stochastic density functional theory (DFT) [Phys. Rev. Lett. 111, 106402 (2013)] is a valuable linear scaling approach to Kohn-Sham DFT that does not rely on the sparsity of the density matrix. Linear (and often sub-linear) scaling is…

Supervised fine-tuning (SFT) is a pivotal approach to adapting large language models (LLMs) for downstream tasks; however, performance often suffers from the ``seesaw phenomenon'', where indiscriminate parameter updates yield progress on…

In this paper, we present a new matrix approach for the analysis of subdivision schemes whose non-stationarity is due to linear dependency on parameters whose values vary in a compact set. Indeed, we show how to check the convergence in…

In a recent paper we presented a linear scaling Kohn-Sham density functional theory (DFT) code based on Daubechies wavelets, where a minimal set of localized support functions is optimized in situ and therefore adapted to the chemical…

In this paper, we propose a novel eigenpair-splitting method, inspired by the divide-and-conquer strategy, for solving the generalized eigenvalue problem arising from the Kohn-Sham equation. Unlike the commonly used domain decomposition…

The smoothed-particle hydrodynamics (SPH) technique is a numerical method for solving gas-dynamical problems. It has been applied to simulate the evolution of a wide variety of astrophysical systems. The method has a second-order accuracy,…

We present an optimized random phase approximation method (optRPA26) that significantly improves upon conventional RPA. The method employs an empirically constructed hybrid functional to generate DFT orbitals to evaluate the RPA correlation…

We show that the energetics and lifetimes of resonances of finite systems under an external electric field can be captured by Kohn--Sham density functional theory (DFT) within the formalism of uniform complex scaling. Properties of…

Developing reliable pseudopotentials for orbital-free density functional theory (OF-DFT), especially for transition metals, remains a significant challenge. In this study, we provide a theoretical framework for analyzing pseudization…

We present a perturbative approach within the scope of Kohn-Sham density functional theory (DFT). The method is based on the exact exchange-only optimized effective potential method, and correlation is included via perturbation expansion…

Approximation of scattered data is often a task in many engineering problems. The Radial Basis Function (RBF) approximation is appropriate for large scattered (unordered) datasets in d-dimensional space. This approach is useful for a higher…

In the present work, we introduce a Self-Consistent Density-Functional Embedding technique, which leaves the realm of standard energy-functional approaches in Density Functional Theory and targets directly the density-to-potential mapping…

The \emph{Relativistic Schr\"odinger Theory} (RST) has been set up as an alternative form of particle theory. This theory obeys the fundamental symmetries which are required to hold for any meaningful theory: gauge and Lorentz covariance…

With a finite amount of measurement data acquired in variational quantum algorithms, the statistical benefits of several optimized numerical estimation schemes, including the scaled parameter-shift (SPS) rule and finite-difference (FD)…

This paper presents a novel Riemannian conjugate gradient method for the Kohn-Sham energy minimization problem in density functional theory (DFT), with a focus on non-metallic crystal systems. We introduce an energy-adaptive metric that…

We apply a stochastic method of minimizing the ground state energy in variational calculations of light nuclei using the Refined Resonating Group Model (RRGM). The method utilizes a bit representation of the width parameters to be varied.…

We use projector operators to correct the Kohn-Sham Hamiltonian of density functional theory (KS-DFT) so that the resulting mean-field scheme yields, in finite systems, virtual orbitals and energy gaps in better agreement with those…

We present a real-space method for computing the random phase approximation (RPA) correlation energy within Kohn-Sham density functional theory, leveraging the low-rank nature of the frequency-dependent density response operator. In…

We present the generalized iterative residual fitting (IRF) for the computation of the spherical harmonic transform (SHT) of band-limited signals on the sphere. The proposed method is based on the partitioning of the subspace of…

Reconfigurable Intelligent Surfaces (RISs) have emerged as a promising technology for enhancing satellite communication systems by manipulating the phase of electromagnetic waves. This study addresses optimising phase shift values…