Related papers: Analysis and Optimization of Resonance Energies an…
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…
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…
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…
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…
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…
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…
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…
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…
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…
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…
We show that the complex absorbing potential (CAP) method for computing scattering resonances applies to an abstractly defined class of black box perturbations of the Laplacian in $\mathbb{R}^n$ which can be analytically extended from…
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…
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…
Installation of capacitors in distribution networks is one of the most used procedure to compensate reactive power generated by loads and, consequently, to reduce technical losses. So, the problem consists in identifying the optimal…
The superposition of atomic potentials (SAP) approach has recently been shown to be a simple and efficient way to initialize electronic structure calculations [S. Lehtola, J. Chem. Theory Comput. 15, 1593 (2019)]. Here, we study the…
Non-Hermitian systems have recently shown new possibilities to manipulate wave scattering by exploiting loss, yet coherent perfect absorption at an exceptional point (CPA EP) remains elusive in acoustics. Here we demonstrate it based on a…
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…
In electronic structure calculations the optimized effective potential (OEP) is a method that treats exchange interactions exactly using a local potential within density-functional theory (DFT). We present a method using density functional…
We present the theory for the evaluation of non-adiabatic couplings (NACs) involving resonance states within the complex absorbing potential equation-of-motion coupled-cluster (CAP-EOM-CC) framework implemented within the singles and…
We characterize the resonances of Stark Hamiltonians by the complex absorbing potential method. Namely, we prove that the Stark resonances are the limit points of complex eigenvalues of the Stark Hamiltonian with a quadratic complex…