deMon Developers Workshop , 2016 , Zhengzhou, China
Day 1 | Wednesday | May 4
th
14:00–18:00
Registration (Zhengshang Garden Hotel )
Day 2 | Thursday | May 5
th
Please wait at 08:20 in front of the hotel, we will go to Henan University of Technology together.
8:00–8:20
Registration (Zhengshang Garden Hotel )
Morning Session, Chair: Mark Casida, in Henan University of Technology
Time
Speaker
Title
8:50–9:00
Yulin Zhao(Vice
president of
HAUT)
Welcoming address
9:00–9:10
Group Photo
9:10
10:00
Dennis Salahub
deMon Quo Vadis?
10:00–10:30
Andreas Köster
Auxiliary Density Functional Theory: Metamorphosis of an
Approximation
10:30–10:50
Coffee break
10:50
11:20
Tzonka Mineva
Methods to compute solvent effects with deMon2k
11:20
11:50
Yuanyuan Qi
ShengBTE: A solver of the Boltzmann transport equation for phonons
12:00-14:00
Afternoon Session, Chair: Aurélien de la Lande, in Henan University of Technology
14:0014:30
Patrizia
Calaminici
Second Analytic Derivatives in Auxiliary Density Functional Theory
14:30–15:00
Bernardo Antonio
Zúñiga Gutiérrez
Implementation a module for calculations of EPR g-tensors in deMon2k
15:00–16:00
Round table
deMon2k & deMon-nano for HPC
16:00–16:20
Afternoon Session, Chair: Lars Pettersson, in Henan University of Technology
16:20–16:50
Aurélien
de la Lande
Numerical simulations of ultrafast photoinduced electron transfers in
animal (6-4) photolyases
16:5017:10
Xiaojing Wu
Real time propagation of the electronic density embedded in a
polarizable environment
17:10–18:00
Poster Session
Day 3 | Friday | May 6
th
Morning Session, Chair: Tzonka Mineva, in Henan University of Technology
Time
Speaker
Title
10:00–10:30
Lars Pettersson
Following chemical reactions in real time" and will be based on a series of
studies where we combine experiment at free-electron x-ray laser sources
with DFT and free-energy simulations of the same processes.
Morning Session, Chair: Jérome Cuny, in Henan University of Technology
10:50-11:10
Faez Iqbal Khan
Understanding the Mechanisms of Thermostability using Molecular
Dynamics Simulations
11:10–11:30
Baojing Zhou
Variable van der Waals Radii Derived From a Hybrid Gaussian Charge
Distribution Model for Continuum-Solvent Electrostatic Calculations
11:30–11:50
Renlong Ye
Exploring host–guest complexation mechanisms by a molecular
dynamic/quantum mechanics/continuum solvent model approach
11:50–12:20
Mark Casida
A tentative talk title is : "TD-DFT applied to intermolecular energy and
charge transfer"
12:20
14:00
Lunch (in Henan University of Technology )
Afternoon Session, Chair: Bernardo Zuñìga, in Henan University of Technology
14:00-14:30
Mathias Rapacioli
Modeling Silver and Gold with Density Functional based Tight Binding :
from clusters to bulk
14:30-14:50
Yongkai Wei
The superconductivity and electronic structure of scandium hydrides under
pressures
14:50–15:10
Jingxin Yu
Stability of conductance oscillations in carbon atomic chains
15:10–15:40
Jeng-Da Chai
TAO-DFT and Its Applications to Zigzag Graphene Nanoribbons
15:40–16:00
Coffee break
Chairs: Patrzia Calaminici; Mathias Rapacioli, in Henan University of Technology
16:00–17:00
Round Table
deMon2k & deMonNano:
Distributions; Documentations; Tutorials
19:00
Workshop Dinner(Zhengshang Garden Hotel )
9:00–9:30
Dr Md Imtaiyaz
Hassan
Molecular dynamics simulation and spectroscopic protein folding:
implications in human health care
9:30–10:00
Jérome Cuny
First steps towards the implementation of Metadynamics and Path-Integral
MD in deMon2k
10:30–10:50
Coffee break
11:20–11:40
Day 4 | Saturday | May 7
th
Morning Session, Chair: Andreas Köster, in Henan University of Technology
Time
Speaker
Title
9:00–9:45
Dennis Salahub
Action Items
9:45–9:50
Donqing Wei
Closing
xx:yy
Outside Activity
We will go back to the hotel in night after the outside activity.