相关论文: On the relationship between parametric two-electro…
In this work, I present closed-form formulas for the norm and many-body density matrices between general wave functions with exact particle numbers in pairing theory, using properties of the generalized Kronecker delta. These formulas,…
We consider an electronic bound state of the usual, non-relativistic, molecular Hamiltonian with Coulomb interactions, fixed nuclei, and N electrons (N>1). Near appropriate electronic collisions, we determine the regularity of the…
This paper introduces a constructive method for approximating relative continuum measurements in two-dimensional electrical impedance tomography based on data originating from either the point electrode model or the complete electrode…
A new scheme of first-principles computation for strongly correlated electron systems is proposed. This scheme starts from the local-density approximation (LDA) at high-energy band structure, while the low-energy effective Hamiltonian is…
An efficiency of the Tucker decomposition of amplitude tensors within the single-reference relativistic coupled cluster method with single and double excitations (RCCSD) was studied in a series of benchmark calculations for (AuCl)$_n$…
We create laterally large and low disorder quantum well based quantum dots to study single electron additions to two dimensional electron systems (2DES). Electrons tunnel into these dots across an AlGaAs tunnel barrier from a single $n+$…
We generalize linearized Gouy-Chapman-Stern theory of electric double layer for nanostructured and morphologically disordered electrodes. Equation for capacitance is obtained using linear Gouy-Chapman (GC) or Debye-$\rm{\ddot{u}}$ckel…
We investigate the convergence of quasi-particle energies for periodic systems to the thermodynamic limit using increasingly large simulation cells corresponding to increasingly dense integration meshes in reciprocal space. The…
We develop a model for the coupling of quasi-normal modes in open photonic systems consisting of two resonators. By expressing the modes of the coupled system as a linear combination of the modes of the individual particles, we obtain a…
We combine the electron attachment (EA) and ionization potential (IP) equation-of-motion (EOM) coupled-cluster (CC) approaches with the CC($P$;$Q$) formalism. The resulting methodologies are used to describe the electronic states of several…
Performance analysis based on modelling consists of two major steps: model construction and model analysis. Formal modelling techniques significantly aid model construction but can exacerbate model analysis. In particular, here we consider…
In this work, in the context of Linear and Quadratic Programming, we interpret Primal Dual Regularized Interior Point Methods (PDR-IPMs) in the framework of the Proximal Point Method. The resulting Proximal Stabilized IPM (PS-IPM) is…
The electron density, its gradient, and the Kohn-Sham orbital kinetic energy density are the local ingredients of a meta-generalized gradient approximation (meta-GGA). We construct a meta-GGA density functional for the exchange-correlation…
In the constrained minimization method of Gidopoulos and Lathiotakis (J. Chem. Phys. 136, 224109), the Hartree exchange and correlation Kohn-Sham potential of a finite $N$-electron system is replaced by the electrostatic potential of an…
Analytic approximations to the ground-state energy of closed-shell quantum dots (number of electrons from 2 to 210) are presented in the form of two-point Pade approximants. These Pade approximants are constructed from the small- and…
Electron-electron interactions in topological p-n junctions consisting of vertically stacked topological insulators are investigated. n-type Bi2Te3 and p-type Sb2Te3 of varying relative thicknesses are deposited using molecular beam epitaxy…
An electrodynamical coupled cluster (CC) methodology starting from a covariant formalism and an equal time approximation, and finally based on the Dirac-Fock picture of the electron and positron fields and Coulomb gauge, is given here. The…
A method is developed for generating pseudopotentials for use in correlated-electron calculations. The paradigms of shape and energy consistency are combined and defined in terms of correlated-electron wave-functions. The resulting energy…
The ground state equilibrium properties of copper-gold alloys have been explored with the state of art random phase approximation (RPA). Our estimated lattice constants agree with the experiment within a mean absolute percentage error…
Various properties of the general two-center two-electron integral over the explicitly correlated exponential function are analyzed for the potential use in high precision calculations for diatomic molecules. A compact one dimensional…