Related papers: Multicenter integrals involving complex Gaussian t…
Deformed correlated Gaussian basis functions are introduced and their matrix elements are calculated. These basis functions can be used to solve problems with nonspherical potentials. One example of such potential is the dipole…
Mixed quantum/classical theory (MQCT) for the treatment of rotationally inelastic transitions during collisions of two identical molecules, described either as indistinguishable or distinguishable partners, is reviewed. The treatment of two…
In this study, we have investigated the photoionization cross section of an on-center hydrogenic impurity in a multi-layered spherical quantum dot. The electronic energy levels and their wave functions have been determined fully numerically…
Particle interactions are key elements of many dynamical systems. In the context of systems described by a Boltzmann equation, such interactions may be described by a collision integral, a multidimensional integral over the momentum-phase…
A novel approach for calibrating quantum-chemical properties determined as part of a high-throughput virtual screen to experimental analogs is presented. Information on the molecular graph is extracted through the use of extended…
In many situations, one can approximate the behavior of a quantum system, i.e. a wave function subject to a partial differential equation, by effective classical equations which are ordinary differential equations. A general method and…
The present paper concerns the derivation of phase-integral quantization conditions for the two-centre Coulomb problem under the assumption that the two Coulomb centres are fixed. With this restriction we treat the general two-centre…
Steepest descent methods combining complex contour deformation with numerical quadrature provide an efficient and accurate approach for the evaluation of highly oscillatory integrals. However, unless the phase function governing the…
Molecules are the most demanding quantum systems to be simulated by quantum computers because of their complexity and the emergent role of quantum nature. The recent theoretical proposal of Huh et al. (Nature Photon., 9, 615 (2015)) showed…
With extensive variational simulations, dissipative quantum phase transitions in the sub-Ohmic spin-boson model are numerically studied in a dense limit of environmental modes. By employing a generalized trial wave function composed of…
We apply relativistic many-body methods to compute static differential polarizabilities for transitions inside the ground-state hyperfine manifolds of monovalent atoms and ions. Knowing this transition polarizability is required in a number…
We develop a computational method for modeling electrostatic interactions of arbitrarily-shaped, polarizable objects on colloidal length scales, including colloids/nanoparticles, polymers, and surfactants, dispersed in explicit ion…
Differential cross sections are computed for the title polar molecule using static interaction, exchange forces and correlation-polarisation effects as described in detail in the main text. The dipole effect is also reported via the dipole…
We have developed a McMurchie-Davidson-like recursion formula for efficient evaluation of the Coulomb attraction and interaction matrix elements between two-dimensional primitive Cartesian Gaussian type orbitals. We also present recurrence…
Within the framework of the quark model and the variational method, the bound states of four heavy quarks (tetraquarks) are investigated. The basis variational wave functions are chosen in the Gaussian form. The matrix elements of the…
Modern quantum chemistry can make quantitative predictions on an immense array of chemical systems. However, the interpretation of those predictions is often complicated by the complex wave function expansions used. Here we show that an…
Quantum Gaussian channels are fundamental models for communication and information processing in continuous-variable quantum systems. This work addresses both foundational aspects and physical implementation pathways for these channels.…
Mixed atomistic and continuum methods offer the possibility of carrying out simulations of material properties at both larger length scales and longer times than direct atomistic calculations. The quasi-continuum method links atomistic and…
A careful study of the classical/quantum connection with the aid of coherent states offers new insights into various technical problems. This analysis includes both canonical as well as closely related affine quantization procedures. The…
The calculation of partial two-photon ionization cross sections in the above-threshold energy region is discussed in the framework of exterior complex scaling. It is shown that with a minor modification of the usual procedure, which is…