Related papers: Dynamics on Multiple Potential Energy Surfaces: Qu…
The long time dynamics of polymeric materials has been extensively studied in the past through various experimental techniques and computer simulations. While computer simulations typically treat generic, simplified models, experiments deal…
In the presence of interactions, periodically-driven quantum systems generically thermalize to an infinite-temperature state. Recently, however, it was shown that in random kicked rotors with local interactions, this long-time equilibrium…
Simulating many-body systems is one of the most promising applications of near-term quantum computers. An important open question is how to efficiently prepare the ground states of arbitrary fermionic Hamiltonians, especially those with…
We solve a set of selected exercises on rotational motion requiring a mechanical and thermodynamical analysis. When non-conservative forces or thermal effects are present, a complete study must use the first law of thermodynamics together…
Future developments of lighter, more compact and powerful motors-driven by environmental and sustainability considerations in the transportation industry-involve higher stresses, currents and electromagnetic fields. Strong couplings between…
Simulating the irreversible quantum dynamics of exciton and electron transfer problems poses a nontrivial challenge. Because the irreversibility of the system dynamics is a result of quantum thermal activation and dissipation caused by the…
The treatment of quantum thermodynamic systems beyond weak coupling is of increasing relevance, yet extremely challenging. The evaluation of thermodynamic quantities in strong-coupling regimes requires a nonperturbative knowledge of the…
The thermal and statistical properties of hadronic matter under some extreme conditions are investigated using an exactly solvable canonical ensemble model. A unified model describing both the fragmentation of nuclei and the thermal…
The calculation time for the energy of atoms and molecules scales exponentially with system size on a classical computer but polynomially using quantum algorithms. We demonstrate that such algorithms can be applied to problems of chemical…
Accurate modeling of warm and hot dense matter is challenging in part due to the multitude of excited states that must be considered. In thermal density functional theory, these excited states are averaged over to produce a single,…
Understanding how quantum materials return to equilibrium after being driven into excited states is a fundamental problem in condensed matter physics. A prototypical material, 1T-TaS$_2$, exhibits complex electronic textures made up of…
We demonstrate that, rather than resorting to high-cost dynamic correlation methods, qualitative failures in excited-state potential energy surface predictions can often be remedied at no additional cost by ensuring that optimal molecular…
We study the internal dynamics of an elementary quantum system placed close to a body held at a temperature different from that of the surrounding radiation. We derive general expressions for lifetime and density matrix valid for bodies of…
We propose an excited-state molecular dynamics simulation method based on variational quantum algorithms at a computational cost comparable to that of ground-state simulations. We utilize the feature that excited states can be obtained as…
We consider the governing equations for the motion of the viscous fluids in two moving domains and an evolving surface from both energetic and thermodynamic points of view. We make mathematical models for multiphase flow with surface flow…
We present an efficient \textit{ab initio} algorithm for quantum dynamics simulations of interacting systems that is based on the conditional decomposition of the many-body wavefunction [Phys. Rev. Lett. 113, 083003 (2014)]. Starting with…
A database of kinetic processes for nitrogen shocked flows was built using vibronic-specific state-to-state models. The Forced-Harmonic-Oscillator model (FHO), which is more physically accurate in the high temperature regime than the…
The driving of vibrational motion by external electric fields is a topic of continued interest, due to the possibility of assessing new or metastable material phases with desirable properties. Here, we combine ab initio molecular dynamics…
Nuclear physics is ideal to test and develop techniques to describe the microscopic dynamics of quantum many-body systems. At low energy, nuclear dynamics is described with non-relativistic approaches based on the mean-field approximation…
Quantum fluid (or hydrodynamic) models provide an attractive alternative for the modeling and simulation of the electron dynamics in nano-scale objects. Compared to more standard approaches, such as density functional theory or phase-space…