Related papers: The Quest For Highly Accurate Excitation Energies:…
Core-electron x-ray photoelectron spectroscopy is a powerful technique for studying the electronic structure and chemical composition of molecules, solids and surfaces. However, the interpretation of measured spectra and the assignment of…
By judicious use of extrapolations to the 1-particle basis set limit and $n$-particle calibration techniques, total atomization energies of molecules with up to four heavy atoms can be obtained with calibration accuracy (1 kJ/mol or better,…
The measurement and interpretation of isotopic yield ratios in heavy ion reactions at intermediate and high energies are discussed and the usefulness of these observables for establishing equilibrium properties and for determining…
We present an accurate ab initio method of calculating transition energies and isotope shifts in the 3d-transition metals. It extends previous work that combines the configuration-interaction calculation with many-body perturbation theory…
The quantum computation of electronic energies can break the curse of dimensionality that plagues many-particle quantum mechanics. It is for this reason that a universal quantum computer has the potential to fundamentally change…
Power awareness is fast becoming immensely important in computing, ranging from the traditional High Performance Computing applications, to the new generation of data centric workloads. In this work we describe our efforts towards a power…
We propose a method, called as thick-target transmission (T3) method, to obtain an excitation function of interaction cross sections. In an ordinal experiment to measure the excitation function of interaction cross sections by the…
The integration of renewables into electrical grids calls for the development of tailored control schemes which in turn require reliable grid models. In many cases, the grid topology is known but the actual parameters are not exactly known.…
Inspired by our earlier semi-stochastic work aimed at converging high-level coupled-cluster (CC) energetics [J. E. Deustua, J. Shen, and P. Piecuch, Phys. Rev. Lett. 119, 223003 (2017); J. Chem. Phys. 154, 124103 (2021)], we propose a novel…
Due to their diverse nature, the faithful description of excited states within electronic structure theory methods remains one of the grand challenges of modern theoretical chemistry. Quantum Monte Carlo (QMC) methods have been applied very…
The energies of molecular excited states arise as solutions to the electronic Schr\"{o}dinger equation and are often compared to experiment. At the same time, nuclear quantum motion is known to be important and to induce a red-shift of…
Measurements of energy separations in highly charged ions can in many cases nowadays be performed with very high accuracy, an accuracy that sometimes cannot be matched by the corresponding theoretical calcula- tions. Furthermore, it has…
This work deals with accuracy analysis of dynamical systems interconnected in a cascade structure. For a cascade network there are a number of experimental settings for which the dynamic systems within the network can be identified. We…
The accurate but fast calculation of molecular excited states is still a very challenging topic. For many applications, detailed knowledge of the energy funnel in larger molecular aggregates is of key importance requiring highly accurate…
The accurate modeling of non-covalent interactions between helium and graphitic materials is important for understanding quantum phenomena in reduced dimensions, with the helium-benzene complex serving as the fundamental prototype. However,…
The study and prediction of chemical reactivity is one of the most important application areas of molecular quantum chemistry. Large-scale, fully error-tolerant quantum computers could provide exact or near-exact solutions to the underlying…
Molecular ground-state simulation is one of the most promising fields for demonstrating practical quantum advantage on near-term quantum computers. However, the Variational Quantum Eigensolver (VQE), a leading algorithm for this task, still…
Calculating free energy differences is a topic of substantial interest and has many applications including molecular docking and hydration, solvation, and binding free energies which is used in computational drug discovery. However, in…
Using the observed proportionality of CCSD(T) and MP2 correlation interaction energies [I. Grabowski, E. Fabiano, F. Della Sala, Phys. Chem. Chem. Phys. 15, 15485 (2013)] we propose a simple scaling procedure to compute accurate interaction…
We recently proposed a novel approach to converging electronic energies equivalent to high-level coupled-cluster (CC) computations by combining the deterministic CC($P$;$Q$) formalism with the stochastic configuration interaction (CI) and…