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Title:
Heat transport in solids from first principles.

Speaker: Peter Bobbert (CCER)
Time: Nov. 15, 2018, 10:00–11:00
Location: TU/e, Cascade, room 2.10

Fundamental understanding of heat transport in solids is crucial for optimization of energy-related applications like thermo-electricity and heat storage. Heat transport in metals and semiconductors is dominated by electrons and phonons, respectively. The thermal conductance in metals is very closely linked to the electrical conductance, so that optimization of heat transport amounts to optimization of electrical transport. The understanding of heat transport in semiconductors is far less developed and first-principles methods to calculate the phonon-mediated thermal conductance of semiconductors have only rather recently been developed. I will discuss how the thermal conductance of bulk semiconductors as well as semiconductor nanowires can be calculated by the classical Kubo-Green method as well as by solving the quantum-mechanical phonon Boltzmann equation. For the case of heat flow through nanowires connecting two thermal reservoirs I will also discuss the application of the Landauer approach. We will encounter fascinating phenomena like hydrodynamic heat flow, ballistic phonons, and phonon localization.

The CCER seminars are aimed at researchers interested in computational approaches to (energy) research. The seminar is small-scale, typically 15 participants, and interactive, offering lots of room for discussion. If you'd like to attend, just This email address is being protected from spambots. You need JavaScript enabled to view it..

Title:
The Amsterdam Modeling Suite 2018 – overview of new atomistic modeling capabilities.

Speaker: Stan van Gisbergen, CEO at SCM, Software for Chemistry & Materials
Time: Oct. 25, 2018, 10:00–11:00
Location: Differ, Alexander-zaal

The Amsterdam Modeling Suite 2018 (AMS2018) is the new release of what was known as the ADF modeling suite. It consists of molecular (ADF) and periodic (BAND) DFT programs, the fast but more approximate quantum-mechanical DFTB and MOPAC codes, the reactive Molecular Dynamics code ReaxFF and the COSMO-RS code to predict thermodynamical properties of mixed liquids, as well as Graphical User Interfaces and python scripting environments for all of these. The new release features a quite new design with a central AMS driver that can connect to our own compute engines as well as external ones. We’ll show the power of this flexible set up for studying Potential Energy Surfaces, studying vibrations and elasticity, and advanced Molecular Dynamics simulations. We will mention also results from ongoing EU and Dutch collaborations with academia and mention briefly recently awarded EU projects coordinated by SCM on Chemical Reaction Networks, Multiscale Chemical Reactor Design, methods for long time-scale dynamics, and Machine Learning applied to Force Fields.

Dr. Stan van Gisbergen is the CEO of SCM. Under supervision of Prof. Baerends and the late Prof. Snijders, Stan implemented TDDFT in ADF, winning the 1998 DSM award for best Ph.D. Chemistry and Chemical Technology thesis in The Netherlands. Stan worked for two more years as a post-doc speeding up ADF before joining SCM, where he has been the CEO since 2001. Stan oversees the development and marketing of the ADF Modeling Suite by initiating, stimulating, and facilitating academic and business collaborations.

The CCER seminars are aimed at researchers interested in computational approaches to (energy) research. The seminar is small-scale, typically 15 participants, and interactive, offering lots of room for discussion. If you'd like to attend, just This email address is being protected from spambots. You need JavaScript enabled to view it..

 

 

The Dutch national research funding agency NWO, the Center for Computational Energy Research (CCER) and Shell are joining forces to initiate an annual Applied Computational Science (ACOS) symposium. The inaugural ACOS event will be held on 10th of October 2018 at the Dutch Institute for Fundamental Energy Research (DIFFER), located at the campus of the Eindhoven University of Technology (TU/e).

Title:
Active learning across the chemical space of two-dimensional materials.

Speaker: Süleyman Er (DIFFER)
Time: Sept. 20, 2018, 10:00–11:00
Location: Differ, Alexander-zaal

An increasing interest in building new two-dimensional 2D materials has emerged recently. This is due to good control on the growth of both single layers and multi-layers of 2D crystals and the huge flexibility in tailoring the electronic properties through new structural arrangements and modifications. The family of 2D materials already contains insulators, semiconductors, ferroelectrics, and ferromagnetic materials, and is continuously expanding with the newly predicted compounds.

Electronic structure calculations are the main tool in predicting the key properties of the existing and the feasible 2D materials that can be synthesized. In this presentation, I will first explain how we employ density functional theory (DFT) calculations to design completely new 2D lateral heterostructures of transition metal dichalcogenides for future nanoelectronic applications, such as field effect transistors. Next, I will present our ongoing work on using a computational repository of 2D compounds for the deep learning studies of the interesting features, including heat of formation, bandgaps, band edge positions, polarizability, and elastic tensors … etc.

The CCER seminars are aimed at researchers interested in computational approaches to (energy) research. The seminar is small-scale, typically 15 participants, and interactive, offering lots of room for discussion. If you'd like to attend, just This email address is being protected from spambots. You need JavaScript enabled to view it..