相关论文: Analytic evaluation of non-adiabatic couplings wit…
Electronic resonances are metastable states with finite lifetimes, encountered in processes such as photodetachment, electron transmission, and Auger decay. Resonances appear in Hermitian quantum mechanics as increased density of states in…
Electronic resonances are metastable states that can decay by electron loss. They are ubiquitous across various fields of science, such as chemistry, physics, and biology. However, current theoretical and computational models for resonances…
Complex absorbing potentials (CAPs) are artificial potentials added to electronic Hamiltonians to make the wave function of metastable electronic states square-integrable. This makes electronic-structure theory of resonances comparable to…
We study effects of nonadiabatic couplings in a model of a diatomic molecule in the context of attosecond transient absorption spectroscopy. By using a model system consisting of four diabatic electronic states and with a variable strength…
The impact of residual electron correlation beyond the equation-of-motion coupled-cluster singles and doubles approximation (EOM-CCSD) on positions and widths of electronic resonances is investigated. To establish a method that accomplishes…
The complex absorbing potential (CAP) technique is one of the commonly used Non-Hermitian quantum mechanics approaches for characterizing electronic resonances. CAP combined with various electronic structure methods has shown promising…
Dynamics of neutral atoms in nonuniform magnetic fields, typical of quadrupole magnetic traps, is considered by applying an accurate method for solving nonlinear systems of differential equations. This method is more general than the…
The interaction between electronic and vibrational degrees of freedom is an important mechanism in nonequilibrium charge transport through molecular nanojunctions. While adiabatic polaron-type coupling has been studied in great detail, new…
Nonadiabatic molecular dynamics (NAMD) is widely used to describe hot electron relaxation and nonradiative recombination processes, but high computational costs limit its application to large supercells. Here, we implement a nonadiabatic…
Transforming rovibronic Hamiltonians of molecular systems from the $\Lambda S$ (Hund's case a) basis to the adiabatic $\Omega$ representation is widely used to "remove" spin-orbit coupling (SOC) and enable single-state treatments of spectra…
The complex absorbing potential (CAP) formalism has been successfully employed in various wavefunction-based methods to study electronic resonance states. In contrast, Green's function-based methods are widely used to compute ionization…
Bound and resonance states of the dipole-bound anion of hydrogen cyanide HCN$^-$ are studied using a non-adiabatic pseudopotential method and the Berggren expansion technique involving bound states, decaying resonant states, and…
We derive a Hierarchical Equations of Motion (HEOM) description of nonadiabatic Herzberg-Teller type coupling effects and of non-Condon effects in a system of electronic transitions interacting with intra- and inter-molecular vibrational…
We propose a new approach to extract the wave functions of resonances by the bound state approximation which gives the mixed states of the resonance components and the continuum ones. In our approach, on the basis of the method of analytic…
The Complex Absorbing Potential (CAP) method is widely used to compute resonances in Quantum Chemistry, both for nonrelativistic and relativistic Hamiltonians. In the semiclassical limit $\hbar \to 0$ we consider resonances near the real…
We report the implementation of equation-of-motion coupled-cluster (EOMCC) method in the four-component relativistic framework with the spherical atomic potential to generate the excited states from a closed-shell atomic configuration. This…
Coherent transport by adiabatic passage has recently been suggested as a high-fidelity technique to engineer the centre-of-mass state of single atoms in inhomogenous environments. While the basic theory behind this process is well…
The Landau-Zener transition is a fundamental concept for dynamical quantum systems and has been studied in numerous fields of physics. Here we present a classical mechanical model system exhibiting analogous behaviour using two inversely…
When a vacancy is created in an inner-valence orbital of a dimer of atoms or molecules, the resulting species can undergo interatomic/intermolecular Coulombic decay (ICD): the hole is filled through a relaxation process that leads to a…
Nonadiabatic effects in the electron-phonon coupling are important whenever the ratio between the phononic and the electronic energy scales, the adiabatic ratio, is non negligible. For superconducting systems, this gives rise to additional…