Related papers: Excited states from range-separated density-functi…
We study the excitation spectroscopy of few-electron, parallel coupled double quantum dots (QDs). By applying a finite source drain voltage to a double QD (DQD), the first excited states observed in nonequilibrium charging diagrams can be…
Elucidation of the mechanism for optical spin initialization of point defects in solids in the context of quantum applications requires an accurate description of the excited electronic states involved. While variational density functional…
The equation of state and, more generally, the thermodynamics of the Lennard-Jones fluid have long served as a benchmark problem in the statistical theory of fluids. Among available theoretical approaches, first-order perturbation theory…
Excited states in molecules can be difficult to investigate and generally require methods that are either computationally expensive or are not universally accurate. Recent research has focused on using higher-energy Slater determinants as…
We have obtained the perturbative expressions up to sixth order for the energy of the bound state in a one dimensional, arbitrarily weak, short range finite well, applying a method originally developed by Gat and Rosenstein Ref. [3]. The…
A new perturbative approach to canonical equation-of-motion coupled-cluster theory is presented using coupled-cluster perturbation theory. A second-order M{\o}ller-Plesset partitioning of the Hamiltonian is used to obtain the well known…
A novel, exact, theoretical method for the study of the excited states of a system is presented. It is demonstrated how to transform the excited state problem of one Hamiltonian into the ground state problem of an auxiliary one. From this,…
Variational and perturbative relativistic energies are computed and compared for two-electron atoms and molecules with low nuclear charge numbers. In general, good agreement of the two approaches is observed. Remaining deviations can be…
We propose a variational perturbation method based on the observation that eigenvalues of each parity sector of both the anharmonic and double-well oscillators are approximately equi-distanced. The generalized deformed algebra satisfied by…
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 generalization of the variational principle that is compatible with any Hamiltonian eigenstate that can be specified uniquely by a list of properties. This variational principle appears to be compatible with a wide range of…
The perturbation theory in QED used the new form of ground state as a state of interacted particles is proposed. The mean electromagnetic field of charged elementary particle is calculated. The possibility of elimination the problem with…
We discuss an efficient approach to excited electronic states within ab-initio many-body perturbation theory (MBPT). Quasiparticle corrections to density-functional theory result from the difference between metallic and non-metallic…
Many recent applications of time-dependent density functional theory begin in an initially excited state, and propagate it using an adiabatic approximation for the exchange-correlation potential. This however inserts the excited-state…
Measurements of energy separations in highly charged ions can in many cases nowadays be performed with very high accuracy, an accuracy that sometimes cannot be matched by the corresponding theoretical calcula- tions. Furthermore, it has…
We present a study of the variation of total energies and excitationenergies along a range-separated adiabatic connection. This connectionlinks the non-interacting Kohn-Sham electronic system to the physicalinteracting system by…
Processes related to electronically excited states are central in many areas of science, however accurately determining excited-state energies remains a major challenge in theoretical chemistry. Recently, higher energy stationary states of…
We present results on the first excited states for the random-field Ising model. These are based on an exact algorithm, with which we study the excitation energies and the excitation sizes for two- and three-dimensional random-field Ising…
Charge-transfer excited states are highly relevant for applications in molecular electronics. However, the accurate calculation of these states in large systems is challenging since wave function methods are prohibitively expensive,…
We present an approach for accurate calculation of exchange energy and total energy for excited states using time independent density functional formalism. This is done by inclusion of gradient correction into the excited state exchange…