Related papers: Exact Excited-State Functionals of the Asymmetric …
Building on our recent study [https://doi.org/10.1021/acs.jpclett.3c02052, J. Phys. Chem. Lett. 14, 8780 (2023)], we explore the generalization of the ground-state Kohn-Sham (KS) formalism of density-functional theory (DFT) to the (singlet)…
A set of density functionals coming from different rungs on Jacob's ladder are employed to evaluate the electronic excited states of three Ru(II) complexes. While most studies on the performance of density functionals compare the vertical…
Based on the work of Gorling and that of Levy and Nagy, density-functional formalism for many Fermionic excited-states is explored through a careful and rigorous analysis of the excited-state density to external potential mapping. It is…
We have studied the ground state of the two-dimensional (2D) Hubbard model by using a quantum monte method paying special attention to the shell structure effect on finite size clusters. Our calculations show there is a gap for spin…
Density functional theory (DFT) has greatly expanded our ability to affordably compute and understand electronic ground states, by replacing intractable {\em ab initio} calculations by models based on paradigmatic physics from high- and…
We present a first principles strategy for developing state-specific density functional approximations for excited states. We first clarify why approaches based on conventional ground state approximations miss density-driven correlations,…
While the variational principle for excited-state energies leads to a route to obtaining excited-state densities from time-dependent density functional theory, relatively little attention has been paid to the quality of the resulting…
An exchange energy functional is proposed and tested for obtaining a class of excited-state energies using density-functional formalism. The functional is the excited-state counterpart of the local-density approximation functional for the…
Use of density-functional theory in a $\Delta$self-consistent field framework result in both the ground- and two lowest electronicly excited states of the NaCl and LiCl. The accuracy of this method is confirmed using a multi-configuration…
We propose a density functional to find the ground state energy and density of interacting particles, where both the density and the pair density can adjust in the presence of an inhomogeneous potential. As a proof of principle we formulate…
One of the great challenges of electronic structure theory is the quest for the exact functional of density functional theory. Its existence is proven, but it is a complicated multivariable functional that is almost impossible to…
The Hubbard model is a challenging quantum many-body problem and serves as a benchmark for quantum computing research. Accurate computation of its ground and excited state energies is essential for understanding correlated electron systems.…
We revisit the one-dimensional attractive Hubbard model by using the Bethe-ansatz based density-functional theory and density-matrix renormalization method. The ground-state properties of this model are discussed in details for different…
An exchange energy functional is proposed and tested for obtaining a class of excited-state energies using density functional formalism. The functional is the excited-state counterpart of the local-density approximation functional for the…
Density functional calculations are performed for ground [He]2s$^2$ $^1$S$^e$, and three metastable bound excited states, 1s2s2p$^2$ $^5$P$^e$, 1s2p$^3$ $^5$S$^o$, 1s2s2p3p $^5$P$^e$ of Li$^-$ and [He]2s2p$^2$ $^4$P$^e$, [He]2p$^3$…
The ground state energy and energy gap to the first excited state are calculated for the attractive Hubbard model in one dimension using both the Bethe Ansatz equations and the variational BCS wavefunction. Comparisons are provided as a…
Two of the most popular quantum mechanical models of interacting fermions are compared to each other and to potentially exact solutions for a pair of contact-interacting fermions trapped in a 1D double-well potential, a model of atoms in a…
We extend ground-state density-functional theory to excited states and provide the theoretical formulation for the widely used $\Delta SCF$ method for calculating excited-state energies and densities. As the electron density alone is…
We initiate the recently proposed $\boldsymbol{w}$-ensemble one-particle reduced density matrix functional theory ($\boldsymbol{w}$-RDMFT) by deriving the first functional approximations and illustrate how excitation energies can be…
The excited electronic states involved in the optical cycle preparation of a pure spin state of the negatively charged NV-defect in diamond are calculated using the HSE06 hybrid density functional and variational optimization of the…