Related papers: State change modal method for numerical simulation…
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…
Computing reaction rates in biomolecular systems is a common goal of molecular dynamics simulations. The reactions considered often involve conformational changes in the molecule, either changes in the structure of a protein or the relative…
A recent proposal (see quant-ph/9803068) to simulate semiclassical corrections to classical dynamics by suitable classical stochastic fluctuations is applied to the specific instance of charged beam dynamics in particle accelerators. The…
Neutron behavior in a nuclear reactor is described using a directed percolation model. The preferred direction is created by generations of neutrons oriented in time. Using the example of the time it takes for a dangerous neutron flux or…
Simulating the dynamics of ions near polarizable nanoparticles (NPs) using coarse-grained models is extremely challenging due to the need to solve the Poisson equation at every simulation timestep. Recently, a molecular dynamics (MD) method…
An exact analytical solution of the statistical multifragmentation model is found in thermodynamic limit. The system of nuclear fragments exhibits a 1-st order liquid-gas phase transition. The peculiar thermodynamic properties of the model…
A new Markov Chain Monte Carlo method for simulating the dynamics of molecular systems characterized by hard-core interactions is introduced. In contrast to traditional Kinetic Monte Carlo approaches, where the state of the system is…
Molecular dynamics (MD) simulation is applied to the condensation process of supersaturated vapors of methane, ethane, and carbon dioxide. Simulations of systems with up to a million particles were conducted with a massively parallel MD…
We present a parareal in time algorithm for the simulation of neutron diffusion transient model. The method is made efficient by means of a coarse solver defined with large time steps and steady control rods model. Using finite element for…
Meta-atoms, nano-antennas, plasmonic particles and other small scatterers are commonly modeled in terms of their modes. However these modal solutions are seldom determined explicitly, due to the conceptual and numerical difficulties in…
Nowadays different experimental techniques, such as single molecule or relaxation experiments, can provide dynamic properties of biomolecular systems, but the amount of detail obtainable with these methods is often limited in terms of time…
In recent years, there has been an increasing need for Nuclear Power Plants (NPPs) to improve flexibility in order to match the rapid growth of renewable energies. The Operator Assistance Predictive System (OAPS) developed by Framatome…
Recent advances in both theoretical and computational methods have enabled large-scale, precision calculations of the properties of atomic nuclei. With the growing complexity of modern nuclear theory, however, also comes the need for novel…
Numerical modeling simulations and the use of high-performance computing are fundamental for detailed safety analysis, control and operation of a nuclear reactor, allowing the study and analysis of problems related to thermal-hydraulics,…
In molecular reactions at the microscopic level the appearance of resonances has an important influence on the reactivity. It is important to predict when a bound state transitions into a resonance and how these transitions depend on…
Numerical methods are developed to simulate the dynamics of atoms in a Magneto-Optic Trap (MOT), based on the fluid description of ultracold gases under laser cooling and magnetic trapping forces. With this model, equilibrium hydrostatic…
Quantum computing has the potential to reduce the computational cost required for quantum dynamics simulations. However, existing quantum algorithms for coupled electron-nuclear dynamics simulation either require fault-tolerant devices, or…
Molecular dynamics with the stochastic process provides a convenient way to compute structural and thermodynamic properties of chemical, biological, and materials systems. It is demonstrated that the virtual dynamics case that we proposed…
Atomistic simulations with methods such as molecular dynamics are extremely powerful tools to understand nanoscale dynamical behavior. The resulting trajectories, by the virtue of being embedded in a high-dimensional configuration space,…
We study by computer simulation the nucleation of a supersaturated Lennard-Jones vapor into the liquid phase. The large free energy barriers to transition make the time scale of this process impossible to study by ordinary molecular…