Related papers: RichMol: A general variational approach for rovibr…
We analyze a model problem representing a multi-electronic molecule sitting on a metal surface. Working with a reduced configuration interaction Hamiltonian, we show that one can extract very accurate ground state wavefunctions as compared…
We formulate a computationally efficient time-independent method based on the multi-electron molecular R-matrix formalism. This method is used to calculate transition matrix elements for the multi-photon ionization of atoms and molecules…
Using the method of breaking of circular symmetry and of subsequent symmetry restoration via projection techiques, we present calculations for the ground-state energies and excitation spectra of N-electron parabolic quantum dots in strong…
Vector displacements expressed in spherical coordinates are proposed. They correspond to electromagnetic fields in vacuum that globally rotate about an axis and display many circular patterns on the surface of a sphere. The fields basically…
We present a theoretical study of the mixed-field-orientation of asymmetric top molecules in tilted static electric field and non-resonant linearly polarized laser pulse by solving the time-dependent Schr\"odinger equation. Within this…
We show how to compute the optical functions when Rydberg Excitons appear, including the effect of the coherence between the electron-hole pair and the electromagnetic field. We use the Real Density Matrix Approach (RDMA), which, combined…
We investigate the three-dimensional motion of a test particle in the gravitational field generated by a non-spherical compact object endowed with a mass quadrupole moment, described by the Erez-Rosen metric, and a radiation field,…
The Schrodinger equation for the rotational-vibrational (ro-vibrational) motion of a diatomic molecule with empirical potential functions is solved approximately by means of the Nikiforov-Uvarov method. The approximate ro-vibratinal energy…
The purpose of this effort is to investigate if the use of quaternion mathematics can be used to better model and simulate the electromagnetic fields that occur from moving electromagnetic charges. One observed deficiency with the commonly…
Using a new scheme of the derivation of the non-linear $\sigma$-model we consider the electron motion in a random magnetic field (RMF) in two dimensions. The derivation is based on writing quasiclassical equations and representing their…
A detailed theoretical framework for highly excited Rydberg molecules is developed based on the generalized local frame transformation. Our approach avoids the use of pseudopotentials and yields analytical expressions for the body-frame…
The monograph considers resonance and polarization effects in quantum electrodynamics processes that take place in a strong external magnetic field. A method for analyzing spin-polarization effects has been developed. The factorization of…
Molecular chirality is a key design property for many technologies including bioresponsive imaging, circularly polarized light detection and emission, molecular motors and switches. Imaging and manipulating the primary steps of transient…
We introduce a formalism to describe fractional charging of a molecule due to interactions with its environment. The interactions which induce fractional charging are contained in the Hamiltonian of the full system (molecule and…
We present a theoretical study of the rotational dynamics of asymmetry top molecules in an electric field and a parallel non-resonant linearly polarized laser pulse. The time-dependent Schr\"odinger equation is solved within the rigid rotor…
The complex Kohn variational method is extended to compute light-driven electronic transitions between continuum wavefunctions in atomic and molecular systems. This development enables the study of multiphoton processes in the perturbative…
Rovibrational states of the four dimers formed by the light and the heavy isotopologues of the methane and the water molecules are computed using a potential energy surface taken from the literature. The general rovibrational energy-level…
We design a quantum molecular dynamics method for strongly correlated electron metals. The strong electronic correlation effects are treated within a real-space version of the Gutzwiller variational approximation (GA), which is suitable for…
We present a detailed theoretical study of oxygen molecules in high rotational states (molecular superrotors) interacting with an external magnetic field. The system shows rich dynamics, ranging from a spin-selective splitting of the…
Aims. Many recent observations of pulsars and magnetars can be interpreted in terms of neutron stars (NS) with multipole electromagnetic fields. As a first approximation, we investigate the multipole magnetic and electric fields in the…