相关论文: Exact Excited-State Functionals of the Asymmetric …
We study the entanglement properties of the one-dimensional dimerized Fermi-Hubbard model. Using a matrix-product-state approach, we compute the ground state and identify two insulating phases at 1/2- and 3/4-filling, along with a metallic…
Accurate modeling of warm and hot dense matter is challenging in part due to the multitude of excited states that must be considered. In thermal density functional theory, these excited states are averaged over to produce a single,…
We present a novel joint time-dependent density-functional theory for the description of solute-solvent systems in time-dependent external potentials. Starting with the exact quantum-mechanical action functional for both electrons and…
Using quantum Monte Carlo simulations, results of a strong-coupling expansion, and Luttinger liquid theory, we determine quantitatively the ground state phase diagram of the one-dimensional extended Hubbard model with on-site and…
Employing the maximum entropy method we extract the spectral functions from meson correlators at four lattice spacings in quenched QCD with the Wilson quark action. We confirm that the masses and decay constants, obtained from the position…
Many-body variational ground-state wave function of two-dimensional electron system (2DES), localized in the main strip (MS)$L_{x}^{\square} \times L_{y}$ of the finite width $L_{x}^{\square}=\sqrt{2 \pi m} \ell_{0}$ (and the periodic…
In this paper we present a model for the electronic excited states of $\pi$ conjugated -acene molecules such as tetracene, pentacene, and hexacene. We use a simple Hubbard model with a limited basis to describe the low lying excitations…
Bipartite entanglement entropies are calculated for the ground state of the two-excitation subspace in a two-site coupled cavity model. Each region in the phase diagram (atomic insulator, polaritonic insulator, photonic superfluid, and…
A fermion ground state energy functional is set up in terms of particle density, relative pair density, and kinetic energy tensor density. It satisfies a minimum principle if constrained by a complete set of compatibility conditions. A…
State-specific complete active space self-consistent field (SS-CASSCF) theory has emerged as a promising route to accurately predict electronically excited energy surfaces away from molecular equilibria. However, its accuracy and…
We present two new developments for computing excited state energies within the $GW$ approximation. First, calculations of the Green's function and the screened Coulomb interaction are decomposed into two parts: one is deterministic while…
We report first ab initio relativistic correlation calculations of potential curves for ten low-lying electronic states, effective electric field on the electron and hyperfine constants for the ^3\Delta_1 state of cation of a heavy…
We present a formulation of spin-conserving and spin-flip, hybrid time-dependent density functional theory (TDDFT), including the calculation of analytical forces, which allows for efficient calculations of excited state properties of…
In this paper we investigate the model of the anti-de Sitter gravity coupled to a Maxwell field and a free, complex scalar field, and construct a fully back-reacted holographic model of superconductor with excited states. With the fixed…
Density functional calculations of Rydberg excited states up to high energy are carried out for several molecules using an approach where the orbitals are variationally optimized by converging on saddle points on the electronic energy…
Density matrix embedding theory (DMET) provides a framework to describe ground-state expectation values in strongly correlated systems, but its extension to dynamical quantities is still an open problem. We show one route to obtaining…
We evaluate the two-point function for the electromagnetic field tensor in $(D+1)$-dimensional de Sitter spacetime assuming that the field is prepared in Bunch-Davies vacuum state. This two-point function is used for the investigation of…
Gross-Oliveira-Kohn density-functional theory (GOK-DFT) is an extension of DFT to excited states where the basic variable is the ensemble density, i.e. the weighted sum of ground- and excited-state densities. The ensemble energy (i.e. the…
Recent work from our research group has demonstrated that symmetry-projected Hartree--Fock (HF) methods provide a compact representation of molecular ground state wavefunctions based on a superposition of non-orthogonal Slater determinants.…
A derivation of non-adiabatic coupling vectors for the density functional based tight binding method (DFTB) between ground and excited states is presented. The analytical result is valid both for semi-local and long-range corrected DFTB and…