Related papers: Excited States from Quasiparticle Hamiltonian Base…
We propose an alternative to the usual time--independent Born--Oppenheimer approximation that is specifically designed to describe molecules with non--symmetrical hydrogen bonds. In our approach, the masses of the hydrogen nuclei are scaled…
The self-localized quasi-particle excitation of the electron-positron field (EPF) is found for the first time in the framework of a standard form of the quantum electrodynamics. This state is interpreted as the ``physical'' electron…
We propose trial wave functions for quasiparticle and exciton excitations of the Moore-Read Pfaffian fractional quantum Hall states, both for bosons and for fermions, and study these numerically. Our construction of trial wave functions…
We derive the low-energy theory of semi-quantized quantum Hall states, a recently observed class of gapless bilayer fractional quantum Hall states. Our theory shows these states to feature gapless quasiparticles of fractional charge coupled…
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…
The Kohn-Sham method uses a single model system, and corrects it by a density functional the exact user friendly expression of which is not known and is replaced by an approximated, usable, model. We propose to use instead more than one…
We present a first-principles method for relaxing a material's geometry in an optically excited state. This method, based on the Bethe-Salpeter equation, consists of solving coupled equations for exciton wavefunctions and atomic…
In this paper, an alternative method to range-separated linear-response time-dependent density-functional theory and perturbation theory is proposed to improve the estimation of the energies of a physical system from the energies of a…
By using \textit{ab initio} calculations with the HSE06 hybrid functional and GW approximation combined with numerical solution of the Bethe Salpeter equation (GW-BSE) we predict the existence of diverse number of excitonic states in…
Exciton effects on soliton and bipolaron lattice states are investigated using an electron-lattice Peierls model with long-range Coulomb interactions. The Hartree-Fock (HF) approximation and the single-excitation configuration-interaction…
The quasiparticles in Quantum Hall liquids carry fractional charge and obey fractional quantum statistics. Of particular recent interest are those with non-Abelian statistics, since their braiding properties could in principle be used for…
In approximate Kohn-Sham density-functional theory, self-interaction manifests itself as the dependence of the energy of an orbital on its fractional occupation. This unphysical behavior translates into qualitative and quantitative errors…
I furnish details of the hamiltonian theory of the FQHE developed with Murthy for the infrared, which I subsequently extended to all distances and apply it to Jain fractions \nu = p/(2ps + 1). The explicit operator description in terms of…
We provide a full derivation of Laughlin's Jastrow-type wave functions for quantized Hall states subject to periodic boundary conditions using an operator formalism. The construction includes the quasi-hole and the technically more…
We use excited-state quantum chemistry techniques to investigate the intraband absorption of doped semiconductor nanoparticles as a function of doping density, nanoparticle radius, and material properties. The excess electrons are modeled…
This paper reviews progress on the Fractional Quantum Hall Effect (FQHE) based on what we term hamiltonian theories, i.e., theories that proceed from the microscopic electronic hamiltonian to the final solution via a sequence of…
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 calculate the electronic relaxation of a single electron in a quantum dot with two electronic orbital states, and with the electronic coupling to the longitudinal optical modes of the lattice vibrations included in the multiple…
Calculations of the lowest valence {\pi}* as well as the 3s and higher energy 3p{\sigma} Rydberg excited states of the CO2 molecule are carried out using density functionals with variational optimization of the orbitals, an approach…
An approximation to the many-body London dispersion energy in molecular systems is expressed as a functional of the occupied orbitals only. The method is based on the local-RPA theory. The occupied orbitals are localized molecular orbitals…