相关论文: Calculation of ionization within the close-couplin…
We introduce three novel semi-parametric extensions of probabilistic canonical correlation analysis with identifiability guarantees. We consider moment matching techniques for estimation in these models. For that, by drawing explicit links…
This work constructs an advanced force field, the Completely Multipolar Model (CMM), to quantitatively reproduce each term of an energy decomposition analysis (EDA) for aqueous solvated alkali metal cations and halide anions and their ion…
The independent atom and electron model [1] is introduced in a quantum context and associated approximations tentatively estimated. Confrontation of the model to measured ionization and excitation cross sections of small ionic carbon…
An implementation of coupled-cluster (CC) theory to treat atoms and molecules in finite magnetic fields is presented. The main challenges stem from the magnetic-field dependence in the Hamiltonian, or, more precisely, the appearance of the…
A theory is presented which allows us to accurately calculate the density profile of monovalent and multivalent counterions in suspensions of polarizable colloids or nano-particles. In the case of monovalent ions, we derive a weak-coupling…
We present a fragment-based framework for analyzing exciton couplings within the $GW$-Bethe-Salpeter Equation formalism using localized molecular orbitals, and assess how excitonic states in molecular dimers can be decomposed into local and…
In this paper, the ionization and recombination coefficients of dense semiclassical hydrogen plasma on the basis of the effective interaction potential have been investigated. For this goal the Bohr$-$Lindhard method and method phase…
Size extensivity, defined as the correct scaling of energy with system size, is a desirable property for any many-body method. Traditional CI methods are not size extensive hence the error increases as the system gets larger. Coupled…
We present a model for the ion distribution near a charged surface, based on the response of the ions to the presence of a single test particle. Near an infinite planar surface this model produces the exact density profile in the limits of…
A new approach for calculating spectral density functions of strongly correlated electron systems is proposed within the exact diagonalization method of dynamical mean-field theory (DMFT). This approach is based on the analytic continuation…
We perform a short review of the history of quantum mechanics, with a focus on the historical problems with describing ionization theoretically in the context of quantum mechanics. The essentials of the theory of resonances are presented.…
We propose a simple linear scaling expression in reciprocal space for evaluating the ion--electron potential of crystalline solids. The expression replaces the long-range ion--electron potential with an equivalent localized charge…
Roles of electron correlation effects in the determination of attachment energies, magnetic dipole hyperfine structure constants and electric dipole (E1) matrix elements of the low-lying states in the singly charged cadmium ion (Cd$^+$)…
We present a theoretical study of the dissociative tunneling ionization process. Analytic expressions for the nuclear kinetic energy distribution of the ionization rates are derived. A particularly simple expression for the spectrum is…
A recently developed model to describe proton collisions from molecules involving basic atoms such as hydrogen, carbon, nitrogen, oxygen and phosphorus (H, C, N, O, P) is extended to treat collisions with multiply charged ions. The ion-atom…
The S-wave model of electron-hydrogen scattering is evaluated using the convergent close-coupling method with an emphasis on scattering from excited states including an initial state from the target continuum. Convergence is found for…
An innovative and accurate dynamic Compact Thermal Model extraction method is proposed for multi-chip power electronics systems. It accounts for thermal coupling between multiple heat sources. Transient electro-thermal coupling can easily…
A Cholesky decomposition (CD)-based implementation of relativistic two-component coupled-cluster (CC) and equation-of-motion CC (EOM-CC) methods using an exact two-component Hamiltonian augmented with atomic-mean-field spin-orbit integrals…
In this work, we investigate the ionization of silicon by electron impacts in hot plasmas. Our calculations of the cross sections and rates rely on the Coulomb-Born-Exchange, Binary-Encounter-Dipole and Distorted-Wave methods implemented in…
A new reference state for density functional theory, termed the independent atom ansatz, is introduced in this work. This ansatz allows for the exact representation of electron density in terms of non-interacting, atom-localized orbitals.…