Related papers: Fast construction of the Kohn--Sham response funct…
An efficient all-electron G$^0$W$^0$ method and a quasiparticle selfconsistent GW (QSGW) method for molecules are proposed in the molecular orbital space with the full random phase approximation. The convergence with basis set is examined.…
In this work, we introduce a differentiable implementation of the local natural orbital coupled cluster (LNOCC) method within the automatic differentiation framework of the PySCFAD package. The implementation is comprehensively tuned for…
In this article, we examine different approaches for calculating low frequency opacities in the warm dense matter regime. The relevance of the average-atom approximation and of different models for calculating opacities, such as the Ziman…
We present calculated, electronic and related properties of wurtzite cadmium sulfide (w-CdS). Our ab-initio, non-relativistic calculations employed a local density functional approximation (LDA) potential and the linear combination of…
To leverage the redundancy between the electronic structure computed at each step of first-principles molecular dynamics, we present a data-driven modeling framework for Kohn-Sham Density Functional Theory that bypasses the explicit…
We report an efficient quantum algorithm for estimating the local density of states (LDOS) on a quantum computer. The LDOS describes the redistribution of energy levels of a quantum system under the influence of a perturbation. Sometimes…
We present for the first time an efficient iterative method to directly solve the four-component Dirac-Kohn-Sham (DKS) density functional theory. Due to the existence of the negative energy continuum in the DKS operator, the existing…
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 describe a rapidly converging algorithm for solving the Kohn--Sham equations and equations of similar structure that appear frequently in calculations of the structure of inhomogeneous electronic many--body systems. The algorithm has its…
We investigate the electronic structure of a planar mononuclear Cu-based molecule [Cu(C$_6$H$_4$S$_2$)$_2$]$^z$ in two oxidation states ($z$$=$$-2$, $-$1) using density-functional theory (DFT) with Fermi-L\"owdin orbital (FLO)…
In transitions between different environmental settings, a molecular system inevitably undergoes a range of detectable changes, and the ability to accurately simulate such responses, e.g., in the form of shifts to molecular energies,…
We quantify the accuracy of different non-self-consistent and self-consistent spin-orbit coupling (SOC) treatments in Kohn-Sham and hybrid density-functional theory by providing a band structure benchmark set for the valence and low-lying…
The Cryo-EM 3D particle reconstruction is essential for identifying protein and uncover the biological mechanism of the macro-molecules. In this paper, we use Kam method for reconstruction. Kam method is \textit{ab-initio}, and it assumes…
The Kohn-Sham scheme of density functional theory is one of the most widely used methods to solve electronic structure problems for a vast variety of atomistic systems across different scientific fields. While the method is fast relative to…
Ab-initio, self-consistent electronic energy bands of zinc blende CdS are reported within the local density functional approximation (LDA). Our first principle, non-relativistic and ground state calculations employed a local density…
An explicit expression for the quadratic density-response function of a many-electron system is obtained in the framework of the time-dependent density-functional theory, in terms of the linear and quadratic density-response functions of…
Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn-Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically…
$^{12}$C$(\alpha, \gamma)^{16}$O radiative-capture process is a key reaction to produce the element of oxygen in stars. Measuring the cross section near the Gamow window is extremely hard because it is too small. To make a theoretical…
In this article, we consider the extended Kohn-Sham model for atoms subjected to cylindrically-symmetric external potentials. The variational approximation of the model and the construction of appropriate discretization spaces are detailed…
We model the Hartree-exchange-correlation potential of Kohn-Sham density-functional theory adopting a novel strategy inspired by the strictly-correlated-electrons limit and relying on the exact decomposition of the potential based on the…