Related papers: Complex potential energy surfaces: gradients with …
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…
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…
Complex absorbing potentials (CAPs) are artificial potentials added to electronic Hamiltonians to make the wavefunction of metastable electronic states square-integrable. This makes the electronic structure problem of electronic resonances…
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…
We study the Complex Absorbing Potential (CAP) Method in computing quantum resonances of width $c(h) = O(h^N)$, $N\gg1$. We show that up to $h^{-M}\sqrt{c(h)} +\Oh$ error, $M\gg1$, resonances are perturbed eigenvalues of the CAP Hamiltonian…
Based on the complex absorbing potential (CAP) method, a Lorentzian expansion scheme is developed to express the self-energy. The CAP-based Lorentzian expansion of self-energy is employed to solve efficiently the Liouville-von Neumann…
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…
The analytic continuation methods of complex scaling (CS), smooth exterior scaling (SES), and complex absorbing potential (CAP) are investigated for the supercritical quasimolecular ground state in the U(92+)-Cf(98+) system at an…
We describe in detail a set of ideas for implementing qubits, quantum gates and quantum gate networks in a semiconductor heterostructure device. Our proposal is based on an extension of the technology used for surface acoustic wave (SAW)…
We present a combination of the recently developed double incremental expansion of potential energy surfaces with the well-established adaptive density-guided approach to grid construction. This unique methodology is based on the use of an…
The conditions for optimal reflection-free complex-absorbing potentials (CAPs) are discussed. It is shown that the CAPs as derived from the smooth-exterior-scaling transformation of the Hamiltonian,[J. Phys. B. 31, 1431 (1998)], serve as…
We show that the complex absorbing potential (CAP) method for computing scattering resonances applies to the case of exponentially decaying potentials. That means that the eigenvalues of $-\Delta + V - i\epsilon x^2$, $|V(x)|\leq C…
In atomic, molecular, and nuclear physics, the method of complex coordinate rotation is a widely used theoretical tool for studying resonant states. Here, we propose a novel implementation of this method based on the gradient optimization…
Objective: In cochlear implant users with residual acoustic hearing, compound action potentials (CAPs) can be evoked by acoustic (aCAP) or electric (eCAP) stimulation and recorded through the electrodes of the implant. We propose a novel…
Complex eigenvalues, resonances, play an important role in large variety of fields in physics and chemistry. For example, in cold molecular collision experiments and electron scattering experiments, autoionizing and pre-dissociative…
Non-Hermitian systems generically have complex energies, which may host topological structures, such as links or knots. While there has been great progress in experimentally engineering non-Hermitian models in quantum simulators, it remains…
We introduce a stochastic framework based on complex absorbing potentials (CAPs) to investigate exciton transport in large molecular aggregates. Within this approach, CAPs act as non-Hermitian reservoirs and sinks that enable effective…
Engineering the transport of radiation and its interaction with matter using non-Hermiticity, particularly through spectral degeneracies known as exceptional points(EPs), is an emerging field that has both fundamental and practical…
Accurate, global Potential Energy Surfaces (PES) expressed in sum-of-products (SOP) form are a prerequisite for efficient high-dimensional quantum dynamics simulations using the MCTDH method. This work introduces a methodology for…
The concept of the effective one-electron potentials (OEP) has been useful for many decades in efficient description of electronic structure of chemical systems, especially extended molecular aggregates such as interacting molecules in…