Related papers: Assessing Excited State Energy Gaps with Time-Depe…
Time-dependent density-functional theory (TDDFT) is an extension of ground-state density-functional theory which allows the treatment of electronic excited states and a wide range of time-dependent phenomena in the linear and nonlinear…
Two-component linear-response time-dependent density functional theory (TDDFT) provides a unified framework that encompasses noncollinear excitations in noncollinear reference states, as well as both spin-conserving and spin-flip…
Microscopic models of electronic subsystems with orbital degeneracy of energy states and non-diagonal matrix elements of electron interactions (correlated hopping) are considered within the configuration-operator approach. Equations for…
Methods able to simultaneously account for both static and dynamic electron correlations have often been employed, not only to model photochemical events, but also to provide reference values for vertical transition energies, hence allowing…
A precise study within variational approach of the basic properties of the three-particle spectrum and structure functions with Gaussian potential near the critical coupling constant of interaction where the Efimov effect takes place is…
Double excitations are crucial to understanding numerous chemical, physical, and biological processes, but accurately predicting them remains a challenge. In this work, we explore the particle-particle random phase approximation (ppRPA) as…
Understanding the excitation spectrum in two-dimensional quantum many-body systems has long been a challenging task. We present an approach by introducing an excitation ansatz based on an infinite matrix product state (MPS) on a helix…
To describe excited states, the electron density alone being insufficient, we use the noninteracting reference density matrix $\gamma_{s}({\bf x},{\bf x}')$ based on the recently established foundation for the $\Delta SCF$ theory, in which…
Ground and excited states of a confined negative Hydrogen ion has been pursued under Kohn-Sham density functional approach by invoking a physically motivated work-function-based exchange potential. The exchange-only results are of near…
Systematically studying the crystal, magnetic, and electronic structures of PuGa3 with density functional theory (DFT) reveals the entanglement of the three types of structure. Magnetic structure affects the energy more strongly than…
Excited state quantum phase transitions (ESQPTs) are generalizations of quantum phase transitions (QPTs) to excited levels. They are associated with local divergences in the density of states. Here, we investigate how the presence of an…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…
In connection with recent experiments on excitation in which Mott insulators change to conductors, we study the properties of excited states beyond the Mott gap as quasi-stationary states for a two-dimensional Hubbard (t-t'-U) model at half…
The capability of density-functional theory to deal with the ground-state of strongly correlated low-dimensional systems, such as semiconductor quantum dots, depends on the accuracy of functionals developed for the exchange and correlation…
The time-dependent exchange-correlation potential has an unusual task in directing fictitious non-interacting electrons to move with exactly the same probability density as true interacting electrons. This has intriguing implications for…
First principle density functional theory (DFT) calculations on the high temperature phase of layered triangular lattice system NaTiO$_2$ have revealed that there exists a collective electronic state energetically close to the ground state…
We investigate the critical properties and phase structure of excited states in a holographic superconductor model within the framework of Varying Central Charge Thermodynamics, where the cosmological constant serves as a fundamental…
Localized molecular orbitals are often used for the analysis of chemical bonds, but they can also serve to efficiently and comprehensibly compute linear response properties. While conventional canonical molecular orbitals provide an…
Multipole moments are the first order responses of the energy to spatial derivatives of the electric field strength. The quality of density functional theory (DFT) prediction of molecular multipole moments thus characterizes errors in…
We introduce a novel energy functional for ground-state electronic-structure calculations. Its fundamental variables are the natural spin-orbitals of the implied singlet many-body wave function and their joint occupation probabilities. The…