Related papers: Dynamics on Multiple Potential Energy Surfaces: Qu…
Solving the time-dependent quantum many-body Schr\"odinger equation is a challenging task, especially for states at a finite temperature, where the environment affects the dynamics. Most existing approximating methods are designed to…
Quantum dynamics can be analyzed via the structure of energy eigenstates. However, in the many-body setting, preparing eigenstates associated with finite temperatures requires time scaling exponentially with system size. In this work we…
Focus of the chapter is on the theoretical approaches aimed to analyze thermoelectric properties at the nanoscale. We discuss several relevant theoretical approaches for different set-ups of nano-devices providing estimations of the…
The structure, vibrational dynamics and thermodynamics of a chiral surface, Cu(532), has been calculated using a local approach and the harmonic approximation, with interatomic potentials based on the embedded atom method. The relaxation of…
Understanding of the complex behavior of particles at surfaces requires detailed knowledge of both macroscopic and microscopic processes that take place; also certain processes depend critically on temperature and gas pressure. To link…
Quantum computers have proven to be effective in simulating many quantum systems. Simulating nuclear processes and state preparation poses significant challenges, even for traditional supercomputers. This study demonstrates the feasibility…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…
Preparing the ground states of a many-body system is essential for evaluating physical quantities and determining the properties of materials. This work provides a quantum ground state preparation scheme with shallow variational warm-start…
The dynamics of phase transitions plays a crucial r\^ole in the so-called interface between high energy particle physics and cosmology. Many of the interesting results generated during the last fifteen years or so rely on simplified…
Using the system-bath model Hamiltonian this thesis covers the equilibrium and out of equilibrium properties of quantum open systems. Topics included are the calculation of thermodynamical quantities of open systems, derivation of quantum…
Electron-impact vi->vf vibrational excitations cross sections, involving rovibrationally excited N_{2}(v_{i}, J) and NO(v_{i}, J) molecules (fixed J), are calculated for collisions occurring through the nitrogen resonant electronic state…
We have considered a model of a small finite system with internal particles and surface degrees of freedom. All the main statistical distributions were explicitly obtained, on a pre thermodynamic limit basis. The concept of temperature or…
The high-temperature atom exchange and dissociation reaction dynamics of the O($^3$P) + O$_2(^3\Sigma_g^{-} )$ system are investigated based on a new reproducing kernel-based representation of high-level multi-reference configuration…
After a sudden disruption, weakly interacting quantum systems first relax to a prethermalized state that can be described by perturbation theory and a generalized Gibbs ensemble. Using these properties of the prethermalized state we…
Advances in quantum simulator technology is increasingly required because research on quantum algorithms is becoming more sophisticated and complex. State vector simulation utilizes CPU and memory resources in computing nodes exponentially…
Including quantum mechanical effects on the dynamics of nuclei in the condensed phase is challenging, because the complexity of exact methods grows exponentially with the number of quantum degrees of freedom. Efforts to circumvent these…
Kinetic plasma turbulence cascade spans multiple scales ranging from macroscopic fluid flow to sub-electron scales. Mechanisms that dissipate large scale energy, terminate the inertial range cascade and convert kinetic energy into heat are…
Highly excited vibrational states of an isolated molecule encode the vibrational energy flow pathways in the molecule. Recent studies have had spectacular success in understanding the nature of the excited states mainly due to the extensive…
We present a technique to compute the microcanonical thermodynamical properties of a manybody quantum system using tensor networks. The Density Of States (DOS), and more general spectral properties, are evaluated by means of a…
We study the rotational and vibrational heating of diatomic molecules placed near a surface at finite temperature on the basis of macroscopic quantum electrodynamics. The internal molecular evolution is governed by transition rates that…