相关论文: Influence of broken-pair excitations on the exact …
The central problem in electronic structure theory is the computation of the eigenvalues of the electronic Hamiltonian -- an unbounded, self-adjoint operator acting on a Hilbert space of antisymmetric functions. Coupled cluster (CC)…
A systematic method for determining correlated wavefunctions of extended systems in the ground and excited states is presented. It allows to fully exploit the power of quantum-chemical programs designed for correlation calculations of…
Quantum embedding methods have recently developed significantly to model large molecular structures. This work proposes a novel wave function theory in density functional theory (WTF-in-DFT) embedding scheme based on pair-coupled cluster…
We propose a formalism to take account of the correction of the spatial fluctuations to the local self-energy obtained by the dynamical mean-field approximation. For this purpose, the approximate dynamical susceptibility in the framework of…
We present studies of an effective model which is a simple generalization of the standard model of a local pair superconductor with on-site pairing (i.e., the model of hard core bosons on a lattice) to the case of finite pair binding…
We discuss the applicability of the pseudopotential-like self-interaction correction (pSIC) to the study of defect energetics and electronic structure of In2O3. Our results predict that substitutional (at oxygen sites) and interstitial (at…
Site-occupation embedding theory (SOET) is a density-functional theory (DFT)-based method which aims at modelling strongly correlated electrons. It is in principle exact and applicable to model and quantum chemical Hamiltonians. The theory…
Atomic Fermi gases provide an ideal platform for studying the pairing and superfluid physics, using a Feshbach resonance between closed channel molecular states and open channel scattering states. Of particular interest is the strongly…
A functional theory based on single-particle occupation numbers is developed for pairing. This functional, that generalizes the BCS approach, directly incorporates corrections due to particle number conservation. The functional is…
A fully self-consistent calculation of the bosonic dynamics of the Hubbard model is developed within the Composite Operator Method. From one side we consider a basic set of fermionic composite operators (Hubbard fields) and calculate the…
A fully self-consistent calculation of the bosonic dynamics of the Hubbard model is developed within the Composite Operator Method. From one side we consider a basic set of fermionic composite operators (Hubbard fields) and calculate the…
The interplay between the coupling of an interacting quantum dot to a conduction band and its connection to localized levels has been studied in a triple quantum dot arrangement. The electronic Dicke effect, resulting from quasi-resonant…
A theory for the coupling constants between spin polarized degenerate fermionic atoms is developed for the case of atoms confined to a quasi one-dimensional harmonic trap. Exploiting the presence of the Fermi edge and the large number of…
The dual exponential coupled cluster (CC) theory proposed by Tribedi et al.[J. Chem. Theory Comput. 2020, 16, 10, 6317-6328] performs significantly better than the coupled cluster theory with singles and doubles excitations (CCSD) due to…
We introduce the pCI software package for high-precision atomic structure calculations. The standard method of calculation is based on the configuration interaction (CI) method to describe valence correlations, but can be extended to attain…
We show nearly quadratic separations between two pairs of complexity measures: 1. We show that there is a Boolean function $f$ with $D(f)=\Omega((D^{sc}(f))^{2-o(1)})$ where $D(f)$ is the deterministic query complexity of $f$ and $D^{sc}$…
Material systems with Dirac electrons on a bipartite planar lattice and possessing superconducting and excitonic interactions are investigated both in the half-filling and doped regimes at zero temperature. Excitonic pairing is the analog…
Computationally efficient and accurate quantum mechanical approximations to solve the many-electron Schr\"odinger equation are at the heart of computational materials science. In that respect the coupled cluster hierarchy of methods plays a…
On the basis of the f-deformed oscillator formalism, we propose to construct nonlinear coherent states for Hamiltonian systems having linear and quadratic terms in the the number operator by means of the two following definitions: i) as…
We extend the scope of full configuration interaction quantum Monte Carlo (FCIQMC) to be applied to coupled fermion-boson hamiltonians, alleviating the a priori truncation in boson occupation which is necessary for many other wave function…