Events

  1. AGU Fall Meeting 2022

  2. Workshop on Computational Ab initio Quantum Thermodynamics (Nov. 28 - Dec. 1)

  3. Visit of Omololu Akin-Ojo: Bringing Research Excellence To Africa

  4. Materials Simulations in Earth and Planetary Sciences Seminar Series

  5. International Conference in Computational Physics (CCP'22)

  6. Gordon Research Conference: Research at High Pressure 2022

  7. International Workshop on Recent Developments in Electronic Structure Methods (ES22)

  8. 2022 US-Africa Initiative in Electronic Structure Workshop

  9. APS March Meeting 2022

events

Workshop on Computational Ab initio Quantum Thermodynamics (Nov. 28 - Dec. 1)

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

events

Visit of Omololu Akin-Ojo: Bringing Research Excellence To Africa

Guest: Omololu Akin-Ojo (Visit Date: Nov. 12-19, 2022)

Director, ICTP East African Institute for Fundamental Research, University of Rwanda, Kigali Rwanda

Host: Renata Wentzcovitch

APAM and Earth/Environmental Sciences Departments, Columbia University

events

Materials Simulations in Earth and Planetary Sciences Seminar Series

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.

events

Gordon Research Conference: Research at High Pressure 2022

Hosted at Holderness School, NH, July 17 - 22, 2022

Session “Earth: From Crust to Inner Core”, Discussion Leader: Renata Wentzcovitch

During the poster session

events

2022 US-Africa Initiative in Electronic Structure Workshop

Held online Wednesday-Friday, May 25 - 27, 2022, and hosted by Columbia University

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

  1. AGU Fall Meeting 2021

  2. APS March Meeting 2021

events

APS March Meeting 2021

March 15th - 19th, 2021 - Online

Abstracts presented by the Wentzcovitch Group:

  1. M19.00002 - Prediction of a temperature-induced phase transition in Mg2GeO4 by first principles
  2. M19.00004 - Prediction of crystal structures and motifs in the Fe-Mg-O system under Earth’s core pressures
  3. M19.00006 - Phase relations in iron monoxides from LDA + Usc calculations
  4. M19.00008 - Spin state and structural stability of ferropericlase up to 3 Mbar
  5. M19.00009 - Iron oxide motifs and structures from 0.1 to 3 TPa
  6. M19.00010 - Anharmonic thermodynamic properties of cubic CaSiO3 perovskite from phonon quasiparticles
  7. M19.00011 - Prediction of Fe-Mg and Fe-Mg-O compounds at exoplanetary interior pressures
  8. P19.00001 - Cij: A Python code for thermoelasticity
  9. P19.00003 - pgm: A Python package for free energy calculation
  10. P19.00008 - Express: nonstop calculations with Quantum ESPRESSO
  11. V20.00009 - Thermal Conductivity of CaSiO3 Perovskite at Lower Mantle Conditions (Invited)

Workshop for the US-Africa Initiative in Electronic Structure

A virtual mini-workshop at the 2021 APS March Meeting, Sunday March 14, 2021, 8am - 12pm Central Daylight Time.

USAfrI Speakers

  • Omololu Akin-Ojo, East African Institute for Fundamental Research
  • Sinead Griffin, Lawrence Berkeley National Laboratory
  • Richard Martin, University of Illinois and Stanford University
  • Renata Wentzcovitch, Columbia University

Posters presented by the Wentzcovitch Group:

  1. Research and APS March Meeting presentations − Wentzcovitch et al.
  2. cij: A Python code for quasiharmonic thermoelasticity
  3. pgm: A Python package for free energy calculation
  4. Software Advances for Mineral Physics Applications (SAMPA)
  1. AGU Fall Meeting 2020

  2. APS March Meeting 2020

events

AGU Fall Meeting 2020

December 1th - 17th, 2020 -Online Everywhere

Abstracts presented by the Wentzcovitch Group:

  1. Phase relations in iron monoxides from LDA + Usc calculations
  2. pgm: A Python package for free energy calculation
  3. Cij: A Python package for quasiharmonic thermoelasticity
  4. Express: nonstop calculations with ab initio software
  5. Anharmonic thermodynamic properties of cubic CaSiO3 perovskite from phonon quasiparticles
  6. Spin State and Structural Stability of Ferropericlase up to 30 Mbar
  7. Ab initio prediction of a temperature-induced phase transition in Mg2GeO4
  8. Detection of the spin crossover in ferropericlase in the Earth’s lower mantle; an interdisciplinary approach. (Invited)

Sessions co-organized by Renata Wentzcovitch

MR016 - Mineral Physics: Connecting Mineral Properties to Planetary Models II Posters

Primary Convener

  • Elizabeth Colette Thompson, Sewanee: The University of the South

Conveners

  • Sally June Tracy, Carnegie Institution for Science Washington
  • Han Hsu, NCU National Central University of Taiwan
  • Renata Wentzcovitch, Columbia University
MR027 - Mineral Physics: Connecting Mineral Properties to Planetary Models I

Primary Convener

  • Elizabeth Colette Thompson, Sewanee: The University of the South

Conveners

  • Sally June Tracy, Carnegie Institution for Science Washington
  • Han Hsu, NCU National Central University of Taiwan
  • Renata Wentzcovitch, Columbia University
  1. AGU Fall Meeting 2019

  2. Materials Science and Engineering Colloquium: Gilbert 'Rip' Collins

  3. APS March Meeting 2019

events

AGU Fall Meeting 2019

December 9th - 13th, 2019 - San Francisco, CA

Abstracts presented by the Wentzcovitch Group:

  1. Express: nonstop calculations with the Quantum ESPRESSO
  2. The post-perovskite transition in Fe- and Al-bearing bridgmanite: effects on seismic observables
  3. Thermal Conductivity of CaSiO3 Perovskite at Lower Mantle Conditions (Invited)
  4. Structures of high-pressure iron oxides from adaptive genetic algorithm
  5. Ab initio investigation of order-disorder transition in δ-AlOOH

Sessions co-organized by Renata Wentzcovitch

U42B - Emergent Views of the Earth’s Deep Interior

Primary Convener

  • Renata Wentzcovitch Columbia University

Conveners

  • Jeroen Tromp, Princeton University
  • Kei Hirose, Tokyo Inst Tech
  • Paul Tackley, ETH Zurique
MR23A - Advances and Applications in Computational Mineral Physics and Geochemistry I

Primary Convener

  • Renata Wentzcovitch Columbia University

Conveners

  • Bijaya B. Karki, Louisiana State University
  • Koichiro Umemoto, Tokyo Institute of Technoloty
  • Han Hsu, NCU National Central University of Taiwan

events

Materials Science and Engineering Colloquium: Gilbert 'Rip' Collins

Matter in extreme conditions

April 19, 2019

Speaker: Gilbert ‘Rip’ Collins

Dean’s Professor, Department of Mechanical Engineering, Dean’s Professor, Department of Physics and Astronomy, University of Rochester

  1. AGU Fall Meeting 2018

  2. Earth Science Colloquium: Kanani K. M. Lee

  3. Data Science Institute Colloquium: Dan Stanzione

  4. APS March Meeting 2018

events

Earth Science Colloquium: Kanani K. M. Lee

Facilitating oxidation of the atmosphere through mantle convection

November 30, 2018

Speaker: Kanani K. M. Lee

Associate Professor of Geology and Geophysics, Yale University

Here we show a redox-induced density contrast affects mantle convection and may potentially cause the oxidation of the upper mantle.

(View full abstract here)

events

Data Science Institute Colloquium: Dan Stanzione

Computing for the Endless Frontier

Tuesday, November 27, 2018 - 2:30pm to 4:00pm

Host: Prof. Renata Wentzcovitch

APAM and Earth/Environmental Sciences Departments

Speaker: Dan Stanzione

Executive Director, Texas Advanced Computing Center, Associate Vice President for Research, The University of Texas at Austin



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