Related papers: Dynamics on Multiple Potential Energy Surfaces: Qu…

We review the non-zero temperature relaxational dynamics of quantum systems near a zero temperature, second-order phase transition. We begin with the quantum Ising chain, for which universal and exact results for the relaxation rates can be…

The nonexponential relaxation ocurring in complex dynamics manifested in a wide variety of systems is analyzed through a simple model of diffusion in phase space. It is found that the inability of the system to find its equilibrium state in…

Variational quantum calculations have borrowed many tools and algorithms from the machine learning community in the recent years. Leveraging great expressive power and efficient gradient-based optimization, researchers have shown that trial…

Accurate aerodynamic and aerothermodynamic predictions are crucial for numerous hypersonic applications. This paper proposes a gas-kinetic scheme (GKS) coupled with a two-temperature kinetic model, which distinguishes between the…

Using the effective rotational Hamiltonian method, we have conducted an analysis of the D218O ground and the first excited vibration state rotational energy levels. The analysis was based on the effective Hamiltonians represented in several…

We develop a density matrix formalism to describe coupled electron-nuclear dynamics. To this end we introduce an effective Hamiltonian formalism that describes electronic transitions and small (quantum) nuclear fluctuations along a…

We apply two independent data analysis methodologies to locate stable climate states in an intermediate complexity climate model and analyze their interplay. First, drawing from the theory of quasipotentials, and viewing the state space as…

The effect of surface atom vibrations for H$_2$ scattering from a Cu(111) surface at different temperatures is being investigated for hydrogen molecules in their rovibrational ground state ($v$=0, $j$=0). We assume weakly correlated…

Rotational transitions in molecular hydrogen collisions are computed. The two most recently developed potential energy surfaces for the H2-H2 system are used from the following works: 1) A.I. Boothroyd, P.G. Martin, W.J. Keogh, M.J.…

This thesis is devoted to the theoretical study of slow thermodynamic processes in non-equilibrium stochastic systems. Its main result is a physically and mathematically consistent construction of relevant thermodynamic quantities in the…

Proposed is system of consistent mathematical models describing physical laws of a system of energy emitting bodies in dynamics, relativity and nuclear physics. It is shown the use of developed models for the description of systems,…

We have implemented vibronic dynamics for simulations of the third order coherent response of electronic dimers. In the present communication we provide the full and detailed description of the dynamical model, recently used for simulations…

Transition intensities for small molecules such as water and CO$_2$ can now be computed with such high accuracy that they are being used to systematically replace measurements in standard databases. These calculations use high accuracy ab…

We investigate a quantum many-body system with particles moving on a circle and subject to two-body and three-body potentials. In this new class of models, that extrapolates from the celebrated Calogero-Sutherland model and a system with…

We investigate freely cooling systems of rough spheres in two and three dimensions. Simulations using an event driven algorithm are compared with results of an approximate kinetic theory, based on the assumption of a generalized homogeneous…

There is significant interest in exploring novel phenomena in quantum light-matter interfaces, which are driven by the combination of structured dissipation and long-range interactions that are typical in such systems. To this end, it is…

Significant progress has been made on the model development for simulating turbulent reacting flows. As a consequence, we are currently in a position where key-physical aspects of fairly complex combustion processes are well understood at a…

Cosmological field-level inference requires differentiable forward models that solve the challenging dynamics of gas and dark matter under hydrodynamics and gravity. We propose a hybrid approach where gravitational forces are computed using…

We propose a new method to obtain kinetic properties of infrequent events from molecular dynamics simulation. The procedure employs a recently introduced variational approach [Valsson and Parrinello, Phys. Rev. Lett. 113, 090601 (2014)] to…

Results are presented for highly accurate ab initio variational calculation of the rotation - vibration energy levels of H2O2 in its electronic ground state. These results use a recently computed potential energy surface and the variational…