Related papers: Is it possible to construct excited-state energy f…
A new scenario for energy distribution, security and shareability is presented that assumes the availability of quantum information heat engines and a thermal bath. It is based on the convertibility between entropy and work in the presence…
Ground-state electronic structure calculations using Kohn-Sham density functional theory (KS-DFT) offer an unprecedented balance between efficiency and accuracy, now paradigmatic to the fields of quantum chemistry and condensed matter…
This paper explores the utility of the quantum phase estimation (QPE) in calculating high-energy excited states characterized by promotions of electrons occupying inner energy shells. These states have been intensively studied over the last…
We discuss a method of numerically identifying exact energy eigenstates for a finite system, whose form can then be obtained analytically. We demonstrate our method by identifying and deriving exact analytic expressions for several excited…
A model for determining the hyperfine structure of the excited electronic states of diatomic bialkali heteronuclear molecules is formulated from the atomic hyperfine interactions, and is applied to the case of bosonic $^{39}$KCs and…
We propose an algebraic method for extracting excited states from lattice gauge theory correlation functions. Instead of fitting to a sum of decaying exponentials, we adopt a variant of Prony's method to obtain $M$ energies (exponential…
The universal functional of Hohenberg-Kohn is given as a coupling-constant integral over the density as a functional of the potential. Conditions are derived under which potential-functional approximations are variational. Construction via…
It is proven that the exact excited-state wave function and energy may be obtained by minimizing the energy expectation value of trial wave functions that are constrained only to have the correct nodes of the state of interest. This…
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…
The photodissociation dynamics of N$_3^+$ excited from its $^3 \Sigma_{\rm g}^{-}$ ground to the first excited singlet and triplet states is investigated. Three dimensional potential energy surfaces for the $^1$A$'$, $^1$A$''$, and $^3$A$'$…
We analyze a model where a closed $V$ system is excited by two uncorrelated partially coherent fields. We use a collisionally broadened CW laser, which is a good model for an experimentally realizable partially coherent field, and show that…
We use the density functional method to examine the properties of the nonuniform (two-phase) fluid of two-level atoms, a part of which is excited. Basing on the analysis of the equation of state of a gas of two-level atoms, a part of which…
We employ a generalized variational principle to improve the stability, reliability, and precision of fully excited-state-specific complete active space self-consistent field theory. Compared to previous approaches that similarly seek to…
Quantum Monte Carlo (QMC) is a stochastic method which has been particularly successful for ground-state electronic structure calculations but mostly unexplored for the computation of excited-state energies. Here, we show that, within a…
We introduce a method for analyzing ground state properties of quantum many body systems, based on the characterization of separability and entanglement by single subsystem unitary operations. We apply the method to the study of the ground…
We propose a new block localized excitation (BLE) method to directly construct diabatic excited states without the need to first compute the adiabatic states. The new method is capable to keep any electrons, spins, and excitations localized…
Solving excited states is a challenging task for interacting systems. For one-dimensional critical systems, however, excited states can be directly accessed from the eigenvectors of the local effective Hamiltonian that is constructed from…
We study the ground state of a nematic phase of the two-dimensional electron gas at filling fraction $\nu = 1/2$ using a variational wavefunction having Jastrow pair-correlations of the form $\Pi_{i < j}(z_i-z_j)^2$ and an elliptical Fermi…
We investigate signatures of the excited-state quantum phase transition in the periodic dynamics of the Lipkin-Meshkov-Glick model and the Tavis-Cummings model. In the thermodynamic limit, expectation values of observables in eigenstates of…
This work presents the formalism and implementation of excited state nuclear forces within density functional linear response theory (TDDFT) using a plane wave basis set. An implicit differentiation technique is developed for computing…