Related papers: A new strategy to optimize complex absorbing poten…
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…
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) 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…
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…
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 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…
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…
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 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…
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…
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…
We devise a new high order local absorbing boundary condition (ABC) for radiating problems and scattering of time-harmonic acoustic waves from obstacles of arbitrary shape. By introducing an artificial boundary $S$ enclosing the scatterer,…
An effective set of the Hartree-Fock (HF) equations are derived for electrons of the muonic systems, i.e., molecules containing a positively charged muon, conceiving the muon as a quantum oscillator, which are completely equivalent to the…
A new approach for describing the effective electronic states of "atoms in compounds" to study the properties of molecules and condensed matter which are circumscribed by the operators heavily concentrated in atomic cores is proposed. Among…
The optimized effective potential (OEP) approach has so far mainly been used in benchmark studies and for the evaluation of band gaps. In this work, we extend the application of the OEP by determining the analytical ionic forces within the…
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…
The optimized-effective-potential (OEP) method is a special technique to construct local Kohn-Sham potentials from general orbital-dependent energy functionals. In a recent publication [M. Betzinger, C. Friedrich, S. Bl\"ugel, A. G\"orling,…
For many-body methods such as MCSCF and CASSCF, in which the number of one-electron orbitals are optimized and independent of basis set used, there are no problems with using plane-wave basis sets. However, for methods currently used in…