Related papers: Ab Initio Effective One-Electron Potential Operato…
The emergence of large language models (LLMs) like GPT-4 has revolutionized natural language processing (NLP), enabling diverse, complex tasks. However, extensive token counts lead to high computational and financial burdens. To address…
The limitations of centralized optimization methods for power systems operation have led to the distributed computing paradigm, particularly in power distribution systems. The existing techniques reported in recent literature for solving…
The inverse Kohn-Sham density-functional theory (inv-KS) for the electron density of the Hartree-Fock (HF) wave function was revisited within the context of the optimized effective potential (HF- OEP). First, it is proved that the exchange…
We present a general numerical approach to construct local Kohn-Sham potentials from orbital-dependent functionals within the all-electron full-potential linearized augmented-plane-wave (FLAPW) method, in which core and valence electrons…
The localized operator partitioning method [Y. Khan and P. Brumer, J. Chem. Phys. 137, 194112 (2012)] rigorously defines the electronic energy on any subsystem within a molecule and gives a precise meaning to the subsystem ground and…
Electron repulsion integral tensor has ubiquitous applications in quantum chemistry calculations. In this work, we propose an algorithm which compresses the electron repulsion tensor into the tensor hypercontraction format with…
We present a general methodology to evaluate matrix elements of the effective core potentials (ECPs) within one-electron basis set of Slater-type orbitals (STOs). The scheme is based on translation of individual STO distributions in the…
We calculate the one-loop effective potential at finite temperature for a system of massless scalar fields with quartic interaction $\lambda\phi^4$ in the framework of the boundary effective theory (BET) formalism. The calculation relies on…
We derive the one-pion exchange potential (OPEP) in the presence of a homogeneous magnetic field using chiral perturbation theory with nonrelativistic nucleons. Our approach is applicable not only to weak magnetic fields but also to strong…
We formulate a Hartree-Fock-LAPW method for electronic band structure calculations. The method is based on the Hartree-Fock-Roothaan approach for solids with extended electron states and closed core shells where the basis functions of…
We generalize the optimized effective potential (OEP) formalism in the quantum electrodynamical density functional theory (QEDFT) to the case of continuous distribution of photon modes, and study its applicability to dissipative dynamics of…
The effective potential theory is a physically motivated method for extending traditional plasma transport theories to stronger coupling. It is practical in the sense that it is easily incorporated within the framework of the Chapman-Enskog…
In this paper, we propose an orbital iteration based parallel approach for electronic structure calculations. This approach is based on our understanding of the single-particle equations of independent particles that move in an effective…
A Hamiltonian based approach using spatially localized projection operators is introduced to give precise meaning to the chemically intuitive idea of the electronic energy on a quantum subsystem. This definition facilitates the study of…
An explicitly orbital-dependent correlation energy functional is proposed, which is to be used in combination with the orbital-dependent exchange energy functional in energy-band calculations. It bears a close resemblance to the…
Superconducting microwave circuits incorporating nonlinear devices, such as Josephson junctions, are one of the leading platforms for emerging quantum technologies. Increasing circuit complexity further requires efficient methods for the…
A method for calculating the Kohn--Sham exchange-correlation potential, $v_\text{XC}(\mathbf{r})$, from a given electronic wavefunction is devised and implemented. It requires on input one- and two-electron density matrices and involves…
We apply the optimized effective potential method (OPM) to the multiplet energies of the 3d$^n$ transition metal atoms, where the orbital dependence of the energy functional with respect to orbital wave function is the single-configuration…
With more energy networks being interconnected to form integrated energy systems (IESs), the optimal energy flow (OEF) problem has drawn increasing attention. Extant studies on OEF models mostly utilize the finite difference method (FDM) to…
In the constrained minimization method of Gidopoulos and Lathiotakis (J. Chem. Phys. 136, 224109), the Hartree exchange and correlation Kohn-Sham potential of a finite $N$-electron system is replaced by the electrostatic potential of an…