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Quantum computers are reaching one crucial milestone after another. Motivated by their progress in quantum chemistry, we have performed an extensive series of simulations of quantum-computer runs that were aimed at inspecting best-practice…
We describe a path-integral molecular dynamics implementation of our recently developed golden-rule quantum transition-state theory (GR-QTST). The method is applied to compute the reaction rate in various models of electron transfer and…
Ab initio methods based on the second-order and higher connected moments, or cumulants, of a reference function have seen limited use in the determination of correlation energies of chemical systems throughout the years. Moment-based…
With the recent availability of state-of-the-art heavy-ion stable and radioactive beams, there has been a renew interest in the investigation of nuclear reactions with heavy ions. I first present the role of inelastic and transfer channel…
Aim: We present an improved database of temperature dependent rate coefficients for rotational state-to-state transitions in H$_{2}$O + H$_{2}$O collisions. The database includes 231 transitions between the lower $para$- and 210 transitions…
Striving to define very accurate vertical transition energies, we perform both high-level coupled cluster (CC) calculations (up to CCSDTQP) and selected configuration interaction (sCI) calculations (up to several millions of determinants)…
We describe low-lying collective excitations of atomic nuclei with the multi-reference covariant density functional theory, and combine them with coupled-channels calculations for heavy-ion fusion reactions at energies around the Coulomb…
We report the first study using active-orbital-based and adaptive CC($P$;$Q$) approaches to describe excited electronic states. These CC($P$;$Q$) methodologies are applied, alongside their completely renormalized (CR) coupled-cluster (CC)…
The most essential concept in concurrent multiscale methods involving atomistic-continuum coupling is how to define the relation between atomistic and continuum regions. A well-known coupling method that has been frequently employed in…
Rate coefficients for collisional processes such as rotational and vibrational excitation are essential inputs in many astrophysical models. When rate coefficients are unknown, they are often estimated using known values from other systems.…
Nonlinear Model Predictive Control (NMPC) is widely used for controlling high-speed robotic systems such as quadrotors. However, its significant computational demands often hinder real-time feasibility and reliability, particularly in…
The low-temperature (up to about 100K) collisional (de)excitation cross sections are computed using the full coupled-channel (CC) quantum dynamics for both Li$_2$ and Li$_2^+$ molecular targets in collision with $^4$He. The interaction…
Scintillator detectors electronics is recalibrated against the datasheet given by the manufacturer. Optimal and mutual dependent values of (a) high voltage at PMT (Photomultiplier Tube), (b) amplifier gain, (c) average time to count the…
Data from recent laser-shock experiments, density-functional theory (DFT) with molecular-dynamics (MD), and path-integral Monte Carlo (PIMC) simulations on carbon are compared with predictions from the neutral-pseudo-atom (NPA)+…
We consider the application of Kramers theory to the microscopic calculation of rates of conformational transitions of macromolecules. The main difficulty in such an approach is to locate the transition state in a huge configuration space.…
Computationally efficient and accurate quantum mechanical approximations to solve the many-electron Schr\"odinger equation are at the heart of computational materials science. In that respect the coupled cluster hierarchy of methods plays a…
A novel time calibration method for waveform sampling application specific integrated circuits (ASICs) based on switched capacitor arrays (SCAs) is proposed in this paper. Precision timing extraction using SCA ASICs has been proved to be a…
There is currently much interest in the development of improved trajectory-based methods for the simulation of nonadiabatic processes in complex systems. An important goal for such methods is the accurate calculation of the rate constant…
By combining Hartree-Fock with a neural-network-supported quantum-cluster solver proposed recently in the context of solid-state lattice models, we formulate a scheme for selective neural-network configuration interaction (NNCI)…
The coupled-channels method has been a standard tool in analyzing heavy-ion fusion reactions at energies around the Coulomb barrier. We investigate three simplifications usually adopted in the coupled-channels calculations. These are i) the…