Related papers: Complex potential energy surfaces: gradients with …
Hypercomplex signal processing (HSP) offers powerful tools for analyzing and processing multidimensional signals by explicitly exploiting inter-dimensional correlations through Clifford algebra. In recent years, hypercomplex formulations of…
In the near future, material and drug design may be aided by quantum computer assisted simulations. These have the potential to target chemical systems intractable by the most powerful classical computers. However, the resources offered by…
We report the results of a first-principles study of dissociative electron attachment to H2O. The cross sections are obtained from nuclear dynamics calculations carried out in full dimensionality within the local complex potential model by…
Exceptional points (EP) in non-Hermitian systems have been widely investigated due to their enhanced sensitivity in comparison to standard systems. In this letter, we report the observation of higher-order pseudo-Hermitian degeneracies in…
Due to the large surface-to-volume ratio, surface trap states play a dominant role in the optoelectronic properties of nanoscale devices(1-6). Understanding the surface trap states allows us to properly engineer the device surfaces for…
The complex scaling method (CSM) is one of the most powerful methods of describing the resonances with complex energy eigenstates, based on non-Hermitian quantum mechanics. We present the basic application of CSM to the properties of the…
Predictive simulation of vibrational spectra of complex condensed-phase and interface systems with thousands of degrees of freedom has long been a challenging task of modern condensed matter theory. In this work, fourth-generation…
Capsule Networks, as alternatives to Convolutional Neural Networks, have been proposed to recognize objects from images. The current literature demonstrates many advantages of CapsNets over CNNs. However, how to create explanations for…
We present a robust strategy to numerically sample the Coulomb potential in reciprocal space for periodic Born-von Karman cells of general shape. Our approach tackles two common issues of plane-wave based implementations of Coulomb…
Pariser-Parr-Pople (P-P-P) model Hamiltonian has been used extensively over the years to perform calculations of electronic structure and optical properties of $\pi$-conjugated systems successfully. In spite of tremendous successes of…
Efficient transport and harvesting of excitation energy under low light conditions is an important process in nature and quantum technologies alike. Here we formulate a quantum optics perspective to excitation energy transport in…
The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density…
A set of theoretical results [1-10] is reviewed, which concern calculations of energy spectra, density of energy levels, spin polarization, transport and optical properties (infrared absorption, luminescence) of semiconductor quantum dots…
The Coupled Cluster (CC) method is used to compute the electronic correlation energy in atoms and molecules and often leads to highly accurate results. However, due to its single-reference nature, standard CC in its projected form fails to…
We present a generalized formalism to describe the optical energy flow and spatially resolved absorption in arbitrarily anisotropic layered structures. The algorithm is capable of treating any number of layers of arbitrarily anisotropic,…
Magneto-optical traps are central to atomic and molecular quantum technologies and precision tests of fundamental physics, where both sensitivity and bandwidth scale strongly with atom number and loading rate. We demonstrate that employing…
The idea of a Potential Energy Surface (PES) forms the basis of almost all accounts of the mechanisms of chemical reactions, and much of theoretical molecular spectroscopy. It is assumed that, in principle, the PES can be calculated by…
The exploration of molecular systems' potential energy surface is important for comprehending their complex behaviors, particularly through identifying various metastable states. However, the transition between these states is often…
Compressive sensing is a sensing protocol that facilitates reconstruction of large signals from relatively few measurements by exploiting known structures of signals of interest, typically manifested as signal sparsity. Compressive…
Power dissipation in electromagnetic absorbers is a quadratic function of the incident fields. To characterize an absorber, one needs to deal with the coupling that may occur between different excitations. Energy Absorption Interferometry…