Related papers: Spin-Generator Coordinate Method for Electronic St…
In organic semiconductors, bi-excitons are key intermediates in carrier-multiplication and exciton annihilation. Their local geometry governs their electronic properties and yet has been challenging to determine. Here, we access the…
The Generator Coordinate Method (GCM) in the Gaussian Overlap Approximation (GOA) is applied to a description of the nuclear quadrupole collective states. The full five-dimensional quadrupole tensor is used as a set of the generator…
We present a new high-order coupled cluster method (CCM) formalism for the ground states of lattice quantum spin systems for general spin quantum number, $s$. This new ``general-$s$'' formalism is found to be highly suitable for a…
Quantum engineering requires controllable artificial systems with quantum coherence exceeding the device size and operation time. This can be achieved with geometrically confined low-dimensional electronic structures embedded within…
Spin and charge are two interrelated properties of electrons. However, most of previous works on topological matter study the electronic and magnonic excitations separately. In this paper, by combining density functional theory calculations…
A structural model of hydrogenated amorphous silicon containing an isolated dangling bond is used to investigate the effects of electron interactions on the electronic level splittings, localization of charge and spin, and fluctuations in…
Atom-like emitters in solids are promising platforms for quantum sensing and information processing, but inhomogeneities in the emitter fine structure complicate quantum control. We present a framework that leverages this diversity to…
We theoretically study the effect of electron-electron interactions in one-dimensional partially mixed helical states. These helical states can be realized at the edges of two-dimensional topological insulators with partially broken…
We construct a microscopic model for f-electron systems, composed of f-electron hopping, Coulomb interaction, and crystalline electric field (CEF) terms. In order to clarify the meaning of one f-electron state, here the j-j coupling scheme…
We present an overview of beyond mean field theories (BMFT) based on the generator coordinate method (GCM) and the recovery of symmetries used in nuclear physics with effective forces. After a reminder of the Hartree-Fock-Bogoliubov (HFB)…
We present a detailed derivation and discussion of cavity Born-Oppenheimer coupled cluster (CBO-CC) theory and address cavity-modified electron correlation in the vibrational strong coupling regime. Methodologically, we combine the recently…
We study the feasibility of applying the Generator Coordinate Method (GCM) of self-consistent mean-field theory to calculate decay widths of composite particles to composite-particle final states. The main question is how well the GCM can…
We discuss a method to achieve decoherence resistent entanglement generation in two level spin systems governed by gapped and multi-degenerate Hamiltonians. In such systems, while the large number of degrees of freedom in the ground state…
We propose a dynamical mean field approach for calculating the electronic structure of strongly correlated materials from first principles. The scheme combines the GW method with dynamical mean field theory, which enables one to treat…
A novel Gaussian-Sinc mixed basis set for the calculation of the one-electron electronic structure within a uniform magnetic field in three dimensions is presented. The one-electron system is used to demonstrate the utility of this new…
A number of methods are discussed which may serve for a treatment of electron correlations in solids. When the electron correlations are relatively weak like in semiconductors or a number of ionic crystals one may start from a…
We have computed the low energy quantum states and low frequency dynamical susceptibility of complex quantum spin systems in the limit of strong interactions, obtaining exact results for system sizes enormously larger than accessible…
Traditional multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) methods are based on a single orthonormal orbital basis (OB). For atoms with complicated shell structures, a large OB is needed to saturate all the…
We present an efficient \textit{ab initio} method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to…
Electron-phonon coupling is a key interaction that governs diverse physical processes such as carrier transport, superconductivity, and optical absorption. Calculating such interactions from first-principles with methods beyond…