Related papers: Multicenter integrals involving complex Gaussian t…
The ionization by photon or electron impact of the inner (2a1) and outer (1t2) valence orbitals of the CH4 molecule is investigated theoretically. In spite of a number of approximations, including a monocentric approach and a rather simple…
We implement a full nonlinear optimization method to fit continuum states with complex Gaussians. The application to a set of regular scattering Coulomb functions allows us to validate the numerical feasibility, to explore the range of…
The quantum many-electron problem is not just at the heart of condensed matter phenomena, but also essential for first-principles simulation of chemical phenomena. Strong correlation in chemical systems are prevalent and present a…
This review describes the theory and implementation of implicit solvation models based on continuum electrostatics. Within quantum chemistry this formalism is sometimes synonymous with the polarizable continuum model, a particular…
Free-particle Green's function plays a central role in the theoretical description of electron scattering and autoionization processes in quantum physics and chemistry. Recently, Gaussian basis set approaches have become increasingly…
A possible route to extract electronic and nuclear dynamics from molecular targets with attosecond temporal and nanometer spatial resolution is to employ recolliding electrons as `probes'. The recollision process in molecules is, however,…
Evaluation of basic integrals over Gaussian functions, traditionally utilized for electronic structure computations on molecules and solids, is discussed in a pedagogical form.
We develop and implement a Gaussian approach to calculate partial cross-sections and asymmetry parameters for molecular photoionization. Optimal sets of complex Gaussian-type orbitals (cGTOs) are first obtained by non-linear optimization,…
Spherical Bessel functions appear commonly in many areas of physics wherein there is both translation and rotation invariance, and often integrals over products of several arise. Thus, analytic evaluation of such integrals with different…
We study two classes of radial integrals involving a product of bound and continuum one-electron states. Using a representation of the continuum part with an expansion on complex Gaussian Type Orbitals, such integrals can be performed…
A program for molecular calculations with B functions is reported and its performance is analyzed. All the one- and two-center integrals, and the three-center nuclear attraction integrals are computed by direct procedures, using previously…
The Gaussian state description of continuous variables is adapted to describe the quantum interaction between macroscopic atomic samples and continuous-wave light beams. The formalism is very efficient: a non-linear differential equation…
A numerical method using implicit surface representations is proposed to solve the linearized Poisson-Boltzmann equations that arise in mathematical models for the electrostatics of molecules in solvent. The proposed method used an implicit…
Development of quantum engineering put forward new theoretical problems. Behavior of a single mesoscopic cell (device) we may usually describe by equations of quantum mechanics. However if experimentators gather hundreds of thousands of…
Multicomponent systems are defined as chemical systems that require a quantum mechanical description of two or more different types of particles. Non-Born-Oppenheimer electron-nuclear interactions in molecules, electron-hole interactions in…
Gaussian states, operations, and measurements are central building blocks for continuous-variable quantum information processing which paves the way for abundant applications, especially including network-based quantum computation and…
A multi-channel scattering problem is studied from a point of view of integral equations system. The system appears while natural one-particle wave function equation of the electron under action of a potential with non-intersecting ranges…
An efficient surface integral equation-based method is proposed for the analysis of electromagnetic scattering from multilayered media containing complex periodic inclusions. The proposed method defines equivalent currents at the interfaces…
Ozdogan (Int. J. Quantum Chem., 92 (2003) 419) published formulas for evaluating the multielectron multicenter molecular integrals over Slater-type orbitals (STOs). It is demonstrated that the formulas presented in this work are not…
Gaussian bipartite states are basic tools for the realization of quantum information protocols with continuous variables. Their complete characterization is obtained by the reconstruction of the corresponding covariance matrix. Here we…