Topic: Informatics, Modeling & Simulation
MonteCarlo Simulations of Carbon-based Structures Based on Extended Brenner Potential
Petukhov A.V., Fasolino A., Research Institute for Materials, Institute of Theoretical Physics, University of Nijmegen, NL
Extended grand-canonical off-lattice Monte Carlo simulations of the (100) and (111) diamond surfaces have shown that the Brenner potential is extremely accurate in describing the structural properties at surfaces, supporting the recent predictions of new [...]
Ab Initio and Improved Empirical Potentials for the Calculation of the Anharmonic Vibrational States and Intramolecular Mode Coupling of N-methylacetamide
The second-order M•oller-Plesset ab initio electronic structure method is used to compute points for the anharmonic mode-coupled potential energy surface of N-methylacetamide (NMA) in the transct configuration, including all degrees of freedom. The vibrational states [...]
Atomistic Modelling of Radiation Damage in Zircon
We report the results of simulation of radiation damage in zircon structure using molecular dynamics technique. We detect, quantify and visualise the phases of damage production process, including ballistic and thermal spike phase. The simulation [...]
Kinetic and Numerical Approaches to Nucleation and Growth During a First Order Phase Transition
Novel nanostructures are created during first order phase transitions. Embryos of the new phase are formed by aggregation of particles which diffuse in the local field. Two model independent approaches to nucleation are described : [...]
Electronic Transport in Molecular Devices from First Principles
We present an overview of recent work by the authors in first-principles calculations of electronic transport in molecules for which experimental results are available. We find that the shape of the current-voltage characteristics is mostly [...]
Computer Program Simulation of Protein Structure I
Quantum Mechanics is probabilistic, and cannot provide the precise structures of atoms. The Deterministic Theory of Atomic Structure consists of a set of Electrodynamic Equations. Their mathematical solutions provides definite stable orbits for electrons to [...]
Ab Initio Molecular Dynamics Study of the Pressure Induced Phase Transformations in Cristobalite
The mechanism for the pressure induced transformation of cristobalite to stishovite and post-stishovite phases has been obtained from constant pressure ab initio molecular dynamics simulations. The cristobalite to stishovite transformation is found to be a [...]
Phase Stability and Thermoelectric Properties of Alkali-Metal Doped Group IV Clathrate Compounds
The relationship between phase stability and structure of alkali metal doped clathrate compounds of C, Si and Ge is investigated by a combination of first principles band structure calculations and qualitative tight binding theory. The [...]
Simulation of Two-level Tunneling States and Floppy Modes in Silica Glass
We present the results of a computational study of the low-energy dynamics of silica glass. Molecular dynamics simulation results show that parts of the glass structure can undergo large cooperative reorientations of SiO4 tetrahedra. These [...]