Related papers: Dynamics on Multiple Potential Energy Surfaces: Qu…
The excitation of vibrational modes in molecules affects the outcome of chemical reactions, for example by providing molecules with sufficient energy to overcome activation barriers. In this work, we introduce a quantum algorithm for…
The entry phase constitutes a design driver for aerospace systems that include such a critical step. This phase is characterized by hypersonic flows encompassing multiscale phenomena that require advanced modeling capabilities. However,…
Solving finite-temperature properties of quantum many-body systems is generally challenging to classical computers due to their high computational complexities. In this article, we present experiments to demonstrate a hybrid…
Accurate potential energy surfaces (PESs) have been determined for the $^3$A$'$ and $^3$A$''$ states of N$_2$O using electronic structure calculations at the multireference configuration interaction level with Davidson correction (MRCI+Q)…
Accurate simulations of molecules require high-level electronic-structure theory in combination with rigorous methods for approximating the quantum dynamics. Machine-learning approaches can significantly reduce the computational expense of…
Relations between the thermodynamics and dynamics of supercooled liquids approaching a glass transition have been proposed over many years. The potential energy surface of model liquids has been increasingly studied since it provides a…
A coherent state technique is used to generate an Interacting Boson Model (IBM) Hamiltonian energy surface that simulates a mean field energy surface. The method presented here has some significant advantages over previous work.…
The accurate quantum chemical calculation of excited states is a challenging task, often requiring computationally demanding methods. When entire ground and excited potential energy surfaces (PESs) are desired, e.g., to predict the…
We introduce a framework for the calculation of ground and excited state energies of bosonic systems suitable for near-term quantum devices and apply it to molecular vibrational anharmonic Hamiltonians. Our method supports generic reference…
We discuss how the thermalization of an elementary quantum system is modified when the system is placed in an environment out of thermal equilibrium. To this aim we provide a detailed investigation of the dynamics of an atomic system placed…
Understanding the properties of excited states of complex molecules is crucial for many chemical and physical processes. Calculating these properties is often significantly more resource-intensive than calculating their ground state…
A thermodynamic T-matrix approach for elastic 2-body interactions is employed to calculate spectral functions of open and hidden heavy-quark systems in the Quark-Gluon Plasma. This enables the evaluation of quarkonium bound-state properties…
We study theoretically and experimentally the electronic relaxation of NO2 molecules excited by absorption of one ~400 nm pump photon. Semi-classical simulations based on trajectory surface hopping calculations are performed. They predict…
Differing reaction rates of long-lived nuclear states can force the level occupations out of thermal equilibrium, causing calculations of overall rates which rely on thermal equilibrium to be inaccurate. Therefore, nucleosynthesis…
Statistical fluctuations of the nuclear ground state energies are estimated using shell model calculations in which particles in the valence shells interact through well defined forces, and are coupled to an upper shell governed by random…
We calculate thermodynamic quantities of HP lattice proteins by means of a multicanonical chain growth algorithm that connects the new variants of the Pruned-Enriched Rosenbluth Method (nPERM) and flat histogram sampling of the entire…
In the framework of the interacting boson model the three transitional regions (rotational-vibrational, rotational-$\gamma$-unstable and, vibrational-$\gamma$-unstable transitions) are reanalyzed. A new kind of plot is presented for…
We investigate the performance and accuracy of digital quantum algorithms for the study of static and dynamic properties of the fermionic Hubbard model at half-filling with next-nearest neighbour hopping terms. We provide quantum circuits…
The dynamics of complex systems often involve thermally activated barrier crossing events that allow these systems to move from one basin of attraction on the high dimensional energy surface to another. Such events are ubiquitous, but…
Numerical hydrodynamics simulations of gases dominated by ideal, nondegenerate matter pressure and thermal radiation pressure in equilibrium entail finding the temperature as part of the evolution. Since the temperature is not typically a…