Posts Tagged ‘MCTDH’
STSM by Daniel Jose Arismendi Arrieta, Institute of Fundamental Physics (IFF-CSIC), Madrid (ES) with Graham Worth, University of Birmingham (UK)
On February 3rd, 2014 (90 days)
From SPAIN to UNITED KINGDOM
Confining molecules inside a nanoscale cavity: the case of clathrate hydrates
In order to provide insights into the water-trapped gas interactions, active research using simulations for hydrates continues to make progress in quantifying spectroscopic values, growth rates, thermodynamic stability, and other physical properties. They have been found to occur naturally in large quantities, and have important industrial applications. The interest in CO2 hydrate is driven in part by the possibility of its storage replacing and extracting of methane trapped in deep ocean clathrates, as well as due to its interest in astrophysics and its formation conditions at Mars, satellites, comets and dense interstellar clouds.
From the perspective of quantum dynamics, by confining a molecule into a cage leads to the quantization of the translational (T) degrees of freedom of its center of mass, and well as to its rotational (R) and vibrational (V) states. This allows the investigation of the dynamics of the guest molecule, and the effect of the size, shape and composition of the host cavity, as well as the occupancy and identity of the trapped molecules, and finally the validation of model interactions. Between several methods to describe the time-evolution of a chemical system at the atomic level by directly solving the Schrödinger equation, the most versatile and efficient is probably the multi-configuration time-dependent Hartree (MCTDH) method.
In this STSM, most of the work was invested on deriving the Hamiltonian setup for treating efficiently the full-dimensional system (e.g. triatomic molecule inside of hydrate cavity types) within the MCTDH program. The next step is to conclude and prepare the analysis of results for a publication. We stablish a new collaboration with the MCTDH developers in Birmingham and for future collaborations such system will be used as a benchmark calculation for direct dynamic methods.
The VCO2−cavity interaction potential as a function of distance R between the center of mass of the cavity and the center of mass of the CO2 molecule. Zero point energies are with their corresponding geometries are shown for the small (512) and large (51262 ) cavities of SI clathrate structure. The small cavity (512) is common to all structures clathrate structures.
STSM by Jan Franz, Faculty of Applied Physics and Mathematics, Gdansk University of Technology, with Graham Worth, University of Birmingham.
On February 2nd, 2014 (14 days)
From POLAND to UNITED KINGDOM
Simulations of the photodissociation of amino acids
The goal of this project is to set up a computational framework which will enable us to simulate the photodissociation of amino acids and other molecules of biological interest. Ultimately these simulations should contribute to the ongoing discussions about the origin of homochirality in the building blocks of living organisms and about the origin of life.
The first aim of this mission was to familiarise with the Multi Configuration Time Dependent Hartree (MCTDH) method to solve the time-dependent Schrödinger equation for multi-dimensional multi-state problems. The second aim was to set up quantum chemistry calculations to compute the parameters of the effective vibronic Hamiltonian used in the MCTDH simulations.
Some initial test calculations of the photodynamics of alanine have been performed. The figure shows the population of the three lowest-lying electronically excited states as a function of time after excitation into the third excited state. We will continue to collaborate on this project.