Related papers: Multicenter integrals involving complex Gaussian t…
An alternative methodology to evaluate two-electron-repulsion integrals based on numerical approximation is proposed. Computational chemistry has branched into two major fields with methodologies based on quantum mechanics and classical…
A mean-field model to describe electron transfer processes in ion-molecule collisions at the $\hbar =0$ level is presented and applied to collisions involving water and ammonia molecules. Multicenter model potentials account for the…
We derive a formalism, the separation method, for the efficient and accurate calculation of two-body matrix elements for a Gaussian potential in the cylindrical harmonic-oscillator basis. This formalism is of critical importance for…
Based on the semiclassical, impact parameter method a theoretical model is constructed to calculate totally differential cross sections for single ionization of helium by impact with fast C$^{6+}$ ions. Good agreement with the experiment is…
The intermediate scattering function is interpreted as a correlation function of thermal wave packets of the scattering centers perturbed by the scattering particles at different times. A proof of concept is given at the example of…
A multiscale QM/classical approach is presented, that is able to model the optical properties of complex nanostructures composed of a molecular system adsorbed on metal nanoparticles. The latter are described by a combined…
Evaluating multi-center molecular integrals with Cartesian Gaussian-type basis sets has been a long-standing bottleneck in electronic structure theory calculation for solids and molecules. We have developed a vector-coupling and…
This paper tests a dielectric model for variation of hydration free energy with geometry of complex solutes in water. It works out some basic aspects of the theory of boundary integral methods for these problems. One aspect of the…
The quantum behavior of charge carriers in semiconductor structures is often described in terms of the effective mass Schr\"{o}dinger equation, neglecting the rapid fluctuations of the wave function on the scale of the atomic lattice. For…
The coupled-cluster wave function factorizes to a very good approximation into a product of an intrinsic wave function and a Gaussian for the center-of-mass coordinate. The width of the Gaussian is in general not identical to the oscillator…
We address nonsequential double ionization induced by strong, linearly polarized laser fields of only a few cycles, considering a physical mechanism in which the second electron is dislodged by the inelastic collision of the first electron…
In a recent publication (Telhat Ozdogan, Int. J. Quantum Chem., 92 (2003) 419), we presented a unified algorithm for the evaluation of multicenter multielectron integrals over Slater type orbitals with noninteger principal quantum numbers,…
The method to calculate the grand partition function of a particle system, in which constituents interact with each other via potential, that include repulsive and attractive components, is proposed. The cell model, which was introduced to…
The mathematical description of the quantum harmonic oscillator is essentially based on the Gaussian function. In the case of a quantum oscillator with finite-dimensional Hilbert space, the position space consists in a finite number of…
We employ machine learning techniques to provide accurate variational wavefunctions for matrix quantum mechanics, with multiple bosonic and fermionic matrices. Variational quantum Monte Carlo is implemented with deep generative flows to…
Multimode Gaussian states are a versatile resource for quantum information technologies and have been realized across a wide range of physical platforms. Recent progress in the large-scale generation of such states provides a key ingredient…
We report on a considerable improvement in the technique of measuring multiparticle correlations via integrals over correlation functions. A modification of measures used in the characterization of chaotic dynamical sytems permits fast and…
We present a review of theoretical and experimental aspects of multiphoton quantum optics. Multiphoton processes occur and are important for many aspects of matter-radiation interactions that include the efficient ionization of atoms and…
Creation of electron or exciton by external fields in a system with initially statistically independent unrelaxed vibrational modes leads to an initial condition term. The contribution of this term in the time convolution generalized master…
Oscillating integrals often arise in the theoretical description of phenomena in chemical physics, in particular in atomic and molecular collisions, and in spectroscopy. A computer code for the numerical evaluation of the oscillatory…