 |
Events |
|
- AGU Fall Meeting 2022
- Workshop on Computational Ab initio Quantum Thermodynamics (Nov. 28 - Dec. 1)
- Visit of Omololu Akin-Ojo: Bringing Research Excellence To Africa
- Materials Simulations in Earth and Planetary Sciences Seminar Series
- International Conference in Computational Physics (CCP'22)
- Gordon Research Conference: Research at High Pressure 2022
- International Workshop on Recent Developments in Electronic Structure Methods (ES22)
- 2022 US-Africa Initiative in Electronic Structure Workshop
- APS March Meeting 2022

Columbia Global Center, Nairobi, and Technical University of Kenya
Organizers: Renata Wentzcovitch, George Amolo, Michael Atambo
Click to preview the [schedule in pdf]
Click to preview the [related resources]
Day 1 (Nov. 29)
Kenya Time |
Sessions |
08:45 – 09:00 |
Welcome |
09:00 – 10:00 |
Renata Wentzcovitch – Thermodynamics with QHA overview (slides) |
10:00 – 11:00 |
John Perdew – DFT Introduction (video) |
11:00 – 11:15 |
Coffee break |
11:15 – 12:15 |
Pietro Delugas – Introduction to DFPT (video, slides) |
12:15 – 13:30 |
Lunch |
13:30 – 15:30 |
Pietro Delugas – Hands-on with QE SCF calculations |
15:30 – 15:45 |
Coffee break |
15:45 – 18:00 |
Qi Zhang – Hands-on with QE SCF calculations and EOS Express workflow (slides) |
18:00 – 19:30 |
Dinner |
Day 2 (Nov. 30)
Kenya Time |
Sessions |
09:00 – 10:00 |
John Perdew – DFT State-of-the-art (video) |
10:00 – 11:00 |
Pietro Delugas – DFPT and phonon calculations with the Quantum ESPRESSO |
11:00 – 11:15 |
Coffee break |
11:15 – 12:15 |
Qi Zhang – The qha Python package (slides) |
12:15 – 13:30 |
Lunch |
13:30 – 15:30 |
Pietro Delugas – Hands-on with QE and Phonon calculations |
15:30 – 15:45 |
Coffee break |
15:45 – 18:00 |
Chenxing Luo – The cij Python package (slides, video) |
18:00 – 20:30 |
Reception at Columbia Global Center in Nairobi |
Day 3 (Dec. 1)
Kenya Time |
Sessions |
09:00 – 10:00 |
Zhen Zhang – Phonon Quasiparticle Calculations (slides) |
10:00 – 11:00 |
Renata Wentzcovitch – Thermodynamics of and thermoelasticity of spin crossovers (slides, video) |
11:00 – 11:15 |
Coffee break |
11:15 – 12:15 |
Zhen Zhang – The phq package (resources) |
12:15 – 13:30 |
Lunch |
13:30 – 15:30 |
Chenxing Luo – Hands-on with QE and thermoelasticity calculations (resources, video) |
15:30 – 15:45 |
Coffee break |
15:45 – 18:00 |
Chenxing Luo – Hands-on with QE and thermoelasticity calculations |
18:00 – 19:30 |
Dinner |
This virtual seminar series consists of talks on current applications of Materials Simulations to Earth and Planetary Sciences. It meets on select Mondays at 3:00 PM ET.
Host: Renata Wentzcovitch, APAM and DEES, Columbia Engineering
Click to see the introduction.
This area of research has expanded dramatically in recent years and has become an integral part of this research field. It is not an overstatement that the future of planetary sciences depends heavily on the ability to simulate processes taking place on planetary interiors, e.g., the unveiling of the internal structure of super-Earths. This seminar series aims to present state-of-the-art activities in this area not just by computational scientists but also by experimental scientists willing to motivate computational research in their respective areas of interest.
The attendance and speakers will be beyond Columbia University’s borders, and researchers from prominent centers will be invited to participate and/or give invited talks. Computational studies of planetary materials have focused to a great extent on very high pressures since this is the most challenging condition for experiments. We hope to bring to the forefront and motivate more research on lower pressures, e.g., < 10 GPa. This is a very challenging pressure range for materials simulations for multiple reasons, e.g., the approximations used in simulations are less accurate at low pressures, and the abundance of complex experimental information at these pressures forces simulations to deal with controversial data.
- Sep. 12, speaker: Christine McCarthy, Lamont-Doherty Earth Observatory; video: Ice rheology applied to planetary bodies: what we know and what we don’t know
- Sep. 19, speaker: Yang Sun, Department of Physics, Iowa State University and APAM, Columbia University; video:Simultations of iron in the Earth’s core conditions
- Oct. 3, speaker: Bijaya Karki, Louisiana State University; talk: First-principles Computation of Earth’s Mantle Materials: A Review and New Perspectives
- Oct. 10, speaker: Shun-ichiro Karato, Department of Earth and Planetary Sciences, Yale University; video: What do we want to learn about the physical properties of super-Earths from theoretical mineral physics?
- Oct. 17, speaker: Ian Ocampo, Princeton University; video: Dynamic compression of iron oxides to multi-megabar pressures
- Oct. 20, spealer: Dan Shim, Arizona State University; talk: “Dissolution of Calcium into Bridgmanite and Disappearance of Davemaoite in Warm Regions of the Lower Mantle”
- Oct. 24, speaker: Mark Tuckerman, Chemistry Department, New York University; talk: “Simulation studies of molecule and ion transport in hydrogen-bonded media”
- Oct. 31, speaker: Peter Kelemen, Department of Earth and Environmental Sciences, Lamont Doherty Earth Observatory, Columbia University; talk: “Serpentines”
- Nov. 07, speaker: Baosheng Li, Stony Brook University; talk: “On the elasticity of serpentines”
- Nov. 14, speaker: Einat Lev, Department of Earth and Environmental Sciences and Lamont Doherty Earth Observatory, Columbia University
- Nov. 21, speaker: Yves Moussallam, Department of Earth and Environmental Sciences, Lamont Doherty Earth Observatory, Columbia University
- Nov. 28, speaker: Jie Deng, Department of Geosciences, Princeton University
- Dec. 5, TBA
- Dec. 12, No seminar (AGU Meeting)
Organized by Renata Wentzcovitch, James R. Chelikowsky, Ellen Zweibel, Feliciano, Giustino
Session “Earth: From Crust to Inner Core”, Discussion Leader: Renata Wentzcovitch

During the poster session

Co-organizers: Renata Wentzcovitch, Richard Martin, Omololu Akin-Ojo, Sinead Griffin.
*Photo taken at ES22 (Jun-2-2022).
Mini Seminar by Catherine and Olugbenga, June 14, 2022, at Columbia University

Photo with Catherine, Olugbenga, and Urban’s Group

|
|