Related papers: Dynamics on Multiple Potential Energy Surfaces: Qu…
The accurate modeling of mode hybridization and calculation of radiative relaxation rates have been crucial to the design and optimization of superconducting quantum devices. In this work, we introduce a spectral theory for the…
Simulating electron-nucleus coupled dynamics poses a non-trivial challenge and an important problem in the investigation of ultrafast processes involving coupled electronic and vibrational dynamics. Because irreversibility of the system…
This paper explores the utility of the quantum phase estimation (QPE) in calculating high-energy excited states characterized by promotions of electrons occupying inner energy shells. These states have been intensively studied over the last…
The kinetics and vibrational relaxation of the ${\rm N}(^4S) +{\rm O}_2(X^3\Sigma^-_g) \leftrightarrow {\rm O}(^3P) + {\rm NO}(X^2\Pi)$ reaction is investigated over a wide temperature range based on quasiclassical trajectory simulations on…
A full set of vibrationally-resolved cross sections for electron impact excitation of NO(X2{\Pi}, v) molecules is calculated from ab initio molecular dynamics, in the framework of the local-complex-potential approach. Electron-vibration…
We present an overview of the role of quantum coherence in influencing nonadiabatic processes in the condensed phase. Equations of motion for mixed quantum-classical dynamics are derived from the Consistent Histories interpretation of…
The in silico exploration of chemical, physical and biological systems requires accurate and efficient energy functions to follow their nuclear dynamics at a molecular and atomistic level. Recently, machine learning tools gained a lot of…
We present a theoretical framework to investigate quantum thermodynamic processes under non-Markovian system-bath interactions on the basis of the hierarchical equations of motion (HEOM) approach, which is convenient to carry out…
The notion of a nonequilibrium heat capacity is important for bio-energetics and for calorimetry of active materials more generally. It centers around the notion of excess heat or excess work dissipated during a quasistatic relaxation…
While questions on quantum simulation of ground state physics are mostly focussed on the realization of effective interactions, most work on quantum simulation of thermal physics explores the realization of dynamics towards a thermal mixed…
We review and extend, in a self-contained way, the mathematical foundations of numerical simulation methods that are based on the use of random states. The power and versatility of this simulation technology is illustrated by calculations…
We present a statistical mechanics description to study the ground state of quantum systems. In this approach, averages for the complete system are calculated over the non-interacting energy levels. Taking different interaction parameter,…
This work is an attempt to give a brief overview of the implementation of the statistical ther- modynamics to hadronic matter. The possibility to use the hydrodynamic approach for developing the physical model of the formation of exotic…
The energetics of transition and noble metal (Rh, Pd, Cu) vicinal surfaces, i.e., surface energy, step energy, kink energy and electronic interactions between steps, is studied at 0K from electronic structure calculations in the…
Understanding the realization of thermal equilibrium through the thermalization process in a many-body system is a fundamental and complex scientific question, bridging thermodynamics and classical dynamics and connecting to a host of…
Employing extensive quantum-chemical calculations at the DFT/B3LYP and MP2 level, a quartic force field of isolated N-methylacetamide is constructed. Taking into account 24 vibrational degrees of freedom, the model is employed to perform…
Molecular dynamics calculations of inelastic collisions of atomic oxygen with molecular nitrogen are known to show orders of magnitude discrepancies with experimental results in the range from room temperature to many thousands of degrees…
The dynamics of the reaction H + OH $\to$ O (3P) + H2 have been studied in a series of quasi-classical trajectory (QCT) calculations and transition state theory (TST) methods using high quality 3A' and 3A'' potential energy surfaces (PESs).…
Thermodynamic resources, beyond their well-known usefulness in work extraction and other thermodynamic tasks, are often important also in tasks that are not evidently thermodynamic. Here we develop a framework for identifying such resources…
The exact time-dependent potential energy surface driving the nuclear dynamics was recently shown to be a useful tool to understand and interpret the coupling of nuclei, electrons, and photons, in cavity settings. Here we provide a detailed…