Related papers: Complex potential energy surfaces: gradients with …
The methods which are actively used for electronic structure calculations of low-lying states of heavy- and superheavy-element compounds are briefly described. The advantages and disadvantages of calculations with the Dirac-Coulomb-Breit…
In this paper, we study a conjugate gradient method for electronic structure calculations. We propose a Hessian based step size strategy, which together with three orthogonality approaches yields three algorithms for computing the ground…
We report the development of the theory and computer program for analytical nuclear energy gradients for (extended) multi-state complete active space perturbation theory (CASPT2) with full internal contraction. The vertical shifts are also…
In calculations of heavy-atom molecules with the shape-consistent Relativistic Effective Core Potential (RECP), only valence and some outer-core shells are treated explicitly, the shapes of spinors are smoothed in the atomic core regions…
We devise a non-Hermitian Rayleigh-Schroedinger perturbation theory for the single- and the multireference case to tackle both the many-body problem and the decay problem encountered, for example, in the study of electronic resonances in…
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…
We propose a local regional chemical potential (RCP) analysis method based on an energy window scheme to quantitatively estimate the selectivity of atomic and molecular adsorption on surfaces, as well as the strength of chemical bonding…
Exceptional points (EPs) are degenerate singularities in a non-Hermitian system that can be induced by controlling the interaction between resonant photonic modes. EPs can enable unusual optical phenomena and significantly enhance the…
An overview of computational methods to describe high-dimensional potential energy surfaces suitable for atomistic simulations is given. Particular emphasis is put on accuracy, computability, transferability and extensibility of the methods…
First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…
Electronic resonances are states that are unstable towards loss of electrons. They play critical roles in high-energy environments across chemistry, physics, and biology but are also relevant to processes under ambient conditions that…
Considering recent advancements and successes in the development of efficient quantum algorithms for electronic structure calculations --- alongside impressive results using machine learning techniques for computation --- hybridizing…
The recursion and path-integral methods are applied to analytically study the electronic structure of a neutral $C_{60}$ molecule. We employ a tight-binding Hamiltonian which considers both the $s$ and $p$ valence electrons of carbon. From…
We present a simple, yet general, end-to-end deep neural network representation of the potential energy surface for atomic and molecular systems. This methodology, which we call Deep Potential, is "first-principle" based, in the sense that…
The electronic conductance of a molecule making contact to electrodes is determined by the coupling of discrete molecular states to the continuum electrode density of states. Interactions between bound states and continua can be modeled…
In recent years, constant applied potential molecular dynamics has allowed to study the structure and dynamics of the electrochemical double-layer of a large variety of nanoscale capacitors. Nevertheless it remained impossible to simulate…
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,…
In elastic wave systems, combining the powerful concepts of resonance and spatial grading within structured surface arrays enable resonant metasurfaces to exhibit broadband wave focusing, mode conversion from surface (Rayleigh) waves to…
We present a method of sensing AC magnetic fields. The method is based on the construction of a robust qubit by the application of continuous driving fields. Specifically, magnetic noise and power fluctuations of the driving fields do not…
We outline ideas on desired properties for a new generation of effective core potentials (ECPs) that will allow valence-only calculations to reach the full potential offered by recent advances in many-body wave function methods. The key…