Related papers: Exposing minimal composition of Kohn-Sham theory a…
Following a recent work [Gal, Phys. Rev. A 64, 062503 (2001)], a simple derivation of the density-functional correction of the Hartree-Fock equations, the Hartree-Fock-Kohn-Sham equations, is presented, completing an integrated view of…
The Kohn-Sham (KS) system is an auxiliary system whose effective potential is unknown in most cases. It is in principle determined by the ground state density, and it has been found numerically for some low-dimensional systems by inverting…
We present recent developments of the NTChem program for performing large scale hybrid Density Functional Theory calculations on the supercomputer Fugaku. We combine these developments with our recently proposed Complexity Reduction…
In the unitary regime, fermions interact strongly via two-body potentials that exhibit a zero range and a (negative) infinite scattering length. The energy density is proportional to the free Fermi gas with a proportionality constant $\xi$.…
The Kolmogorov-Sinai (K-S) entropy is a central measure of complexity and chaos. Its calculation for many-body systems is an interesting and important challenge. In this paper, the evaluation is formulated by considering $N$-dimensional…
The fabrication, utilisation, and efficiency of quantum technologies rely on a good understanding of quantum thermodynamic properties. Many-body systems are often used as hardware for these quantum devices, but interactions between…
We show that using complex, spin-restricted orbitals (cR) in Kohn-Sham density functional theory (KS-DFT) allows one to access a new class of densities that is not accessible by either spin-restricted (RKS) or spin-unrestricted (UKS)…
In this paper we investigate the (Kohn-Sham) density-to-potential map in the case of spinless fermions in one spatial dimension, whose existence has been rigorously established by the first author in [arXiv:2504.05501 (2025)]. Here, we…
In approximate Kohn-Sham density-functional theory, self-interaction manifests itself as the dependence of the energy of an orbital on its fractional occupation. This unphysical behavior translates into qualitative and quantitative errors…
I first give an overview of the thesis and Matrix Product States (MPS) representation of quantum spin chains with an improvement on the conventional notation. The rest of this thesis is divided into two parts. The first part is devoted to…
From the perspective of perturbation theory, we propose a systematic procedure for the evaluation of the derivative discontinuity (DD) of the exchange-correlation energy functional in Kohn-Sham density functional theory (KS-DFT), wherein…
We investigate an extension of excited state mean-field theory in which the energy expression is augmented with density functional components in an effort to include the effects of weak electron correlations. The approach remains…
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…
In this work a practical scheme is developed for the first-principles study of time-dependent quantum transport. The basic idea is to combine the transport master-equation with the well-known time-dependent density functional theory. The…
A simple explanation is given for the exactness of the extended Koopmans' theorem for computing the removal energy of any many-electron system to the lowest-energy ground state ion of a given symmetry. In particular, by removing the…
We consider the covariant formulation of the kaon mixing in the context of the propagator method. It results important to check the possibility of a sizable effect in the vacuum regeneration of kaons. We discuss all those terms which may…
A recent work [arXiv:2401.04685] has merged $N$-centered ensembles of neutral and charged electronic ground states with ensembles of neutral ground and excited states, thus providing a general and in-principle exact (so-called extended…
The calculation of electron-phonon (e-ph) coupling from first principles is a topic of great interest in materials science, offering a robust, non-empirical framework to understand and predict a wide range of physical phenomena. While…
We propose a general machine learning-based framework for building an accurate and widely-applicable energy functional within the framework of generalized Kohn-Sham density functional theory. To this end, we develop a way of training…
We use the exact strong-interaction limit of the Hohenberg-Kohn energy density functional to approximate the exchange-correlation energy of the restricted Kohn-Sham scheme. Our approximation corresponds to a highly non-local density…