March 5–10, 2023 - Las Vegas, Nevada. March 20–22, 2023 - Virtual

Abstracts presented by the Wentzcovitch Group:

1. G54.00003 - Orbital-ordered ferromagnetic insulating state in tensile-strained SrCoO₃ thin films
2. M59.00004 - Electronic structure and stability field of iron-bearing pppv Mg₂SiO₄ at ultra-high pressure
3. N59.00006 - Anharmonic thermodynamic properties and phase boundary across the post-perovskite transition in MgSiO₃
4. AAA08.00002 -Building a database of thermoelastic properties using ab initio workflows
5. AAA08.00003 - pgm: A Python package for free energy calculation
6. AAA08.00005 - Ab initio melting temperatures of bcc and hcp iron under the Earth’s inner core condition
7. AAA08.00007 - Deep machine-learning potential for atomistic simulation of δ-AlOOH at high pressures and temperatures
8. PP02.00007 - Spin crossover in ferropericlase: beyond ideal HS-LS ideal solid solution model

December 12th - 16th, 2022 - Chicago, IL & Online Everywhere

Abstracts presented by the Wentzcovitch Group:

1. MR14A-02 - The post-perovskite transition in Fe- and Al-bearing bridgmanite
2. MR14A-04 - Electronic structure and stability field of iron-bearing pppv Mg₂SiO₄ at ultra-high pressure
3. MR22A-0048 - Building a database of thermoelastic properties using ab initio workflows
4. MR25A-03 - Anharmonic Thermodynamics and Lattice Thermal Conductivity across the Post-Perovskite Transition in MgSiO₃
5. MR25A-07 - Atomistic simulation of δ-AlOOH at high pressures
6. MR35A-01 - Discovering the mineralogy of super-Earth-type planets

Sessions co-organized by Renata Wentzcovitch

MR14A - Computational Simulation and Data Analytics in Planetary Materials Research I Online Poster Discussion

MR22A - Computational Simulation and Data Analytics in Planetary Materials Research II Poster

MR25A - Computational Simulation and Data Analytics in Planetary Materials Research III Oral

Primary Convener

• Han Hsu, National Central University (NCU)

Conveners

• Renata Wentzcovitch, Columbia University in the City of New York
• Bijaya B Karki, Louisiana State University
• Jie Deng, University of California Los Angeles

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]

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

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

• 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)

Hosted by the University of Texas at Austin, August 1-4, 2022

Organized by Renata Wentzcovitch, James R. Chelikowsky, Ellen Zweibel, Feliciano, Giustino

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

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

During the poster session

Hosted by Columbia University and the Flatiron Institute, May 31 - June 3, 2022

Organized by Renata Wentzcovitch, David Reichman, Raquel Queiroz, Timothy Berkelbach, Johannes Flick, hosted by Columbia University and Flatiron Institute

Link to the Workshop.

Abstracts presented by Wentzcovitch group

1. Poster - Ab initio calculation of third-order elastic constants
2. Poster - Spin State and Structural Stability of Ferropericlase up to 30 Mbar
3. Poster - pgm: A Python package for free energy calculation
4. Poster - A systematic DFT study of thermal properties of several minerals using ab initio workflows
5. Poster - Anharmonic thermodynamic properties and phase boundary across the post-perovskite transition in MgSiO3
6. Poster - Spin crossover in ferropericlase: beyond ideal solid solution model
7. Poster - The post-perovskite transition in Fe- and Al-bearing bridgmanite

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

March 14th - 18th, 2022 - Chicago, IL

Abstracts presented by the Wentzcovitch Group:

1. B24.00007 - Two-step nucleation of the Earth’s inner core
2. B24.00008 - Iron-rich Fe-O compounds at Earth’s core pressures
3. B24.00010 - The post-perovskite transition in Fe- and Al-bearing bridgmanite
4. D24.00004 - Spin state and thermochemical equilibrium in pppv Mg²SiO⁴
5. D24.00005 - A systematic DFT study of mineral properties using ab initio workflows
6. D24.00006 - Ab initio lattice thermal conductivity of MgSiO³ across the perovskite-postperovskite phase transition
7. F24.00009 - Relationship between third-order elastic coefficients and stress-induced changes on second-order elastic coefficients
8. G00.00272 - Spin crossover in ferropericlase: beyond ideal solid solution model
9. G00.00279 - pgm: A Python package for free energy calculation
10. N49.00001 - Modeling Earth’s interior from atomic to global scale

December 13th - 17th, 2021 - New Orleans & Online

Abstracts presented by the Wentzcovitch Group:

1. DI13A-02 - Using Neural Networks to Constrain Lateral Temperature and Compositional Variations in the Lower Mantle (Highlighted)
2. DI14A-01 - Detecting the iron spin crossover in ferropericlase (Invited)
3. DI14A-06 - New insights on the structure and composition of the lower mantle from global adjoint tomography
4. DI35D-0058 - Two-step nucleation of the Earth’s inner core
5. MR41A-05 - Iron-rich Fe-O compounds at Earth’s core pressures (Invited)
6. MR41A-04 - Prediction of Fe-Mg and Fe-Mg-O Compounds at Exoplanetary Interior Pressures
7. MR45A-0061 - Ab initio lattice thermal conductivity of MgSiO₃ across perovskite-postperovskite phase transition
8. MR45A-0065 - Spin crossover in ferropericlase in the Earth’s lower mantle from LDA + U_SC calculations
9. MR45A-0066 - pgm: A Python package for free energy calculation
10. MR45A-0067 - Spin state and phase stability of iron-bearing Mg₂SiO₄
11. MR45A-0068 - Strain- and stress-induced changes on second-order elastic coefficient and its relationship with third-order elastic coefficient
12. MR45A-0070 - A systematic DFT study of thermal properties of nine earth materials using ab initio workflows
13. MR45A-0074 - Elasticity of Lizardite at High Pressure and Temperature: Implications for the Water Content in Subduction Zones

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 + U_sc 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)

December 1th - 17th, 2020 -Online Everywhere

Abstracts presented by the Wentzcovitch Group:

1. Phase relations in iron monoxides from LDA + U_sc 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

March 2th - 6th, 2020 - Denver

Abstracts presented by the Wentzcovitch Group:

1. Thermal Conductivity of CaSiO₃ Perovskite at Lower Mantle Conditions
2. Ab initio investigation of post-PPV transitions in MgGeO₃ and NaMgF₃
3. The post-perovskite transition in Fe- and Al-bearing bridgmanite: effects on seismic observables
4. Express: nonstop calculations with the Quantum ESPRESSO
5. Ab initio investigation of hydrogen-bond disorder in δ-AlOOH

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

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

March 4th - 8th, 2019 - Boston, MA

Abstracts presented by the Wentzcovitch Group:

1. Pre-melting hcp to bcc Transition in Beryllium by First-Principles Phonon Quasiparticle Approach
2. Ab initio study of iron isotope fractionation during Earth’s core-mantle segregation
3. Thermodynamic properties of ε-iron with T-dependent phonons
4. Thermal equation of state of ε-Fe at exoplanetary interior conditions
5. Vibrational spectrum throughout the iron spin crossover in ferropericlase (Mg_1-xFe_xO)$
6. Mass-dependent Dynamics of Terrestrial Exoplanets Using ab initio Mineral Properties (Invited)
7. Ab initio study of water speciation in forsterite
8. Phase relations in δ-AlOOH investigated with ab-initio calculations
9. Spin crossover in iron in lower mantle minerals (Invited)
10. phq: a Fortran code to compute phonon quasiparticle properties and dispersions
11. Evolutionary optimized PAW (EPAW) data-sets across the periodic table
12. qha: A Python package for quasi-harmonic free energy calculation for multi-configuration system

December 10th - 14th, 2018 - Washington, DC

Abstracts presented by the Wentzcovitch Group:

1. Ab Initio Anharmonic Free Energy from Phonon Quasiparticle: A Versatile and Easy-to-Use Script
2. Stability field of δ-AlOOH investigated with ab-initio calculations
3. qha: A Python package for quasi-harmonic free energy calculation for multi-configuration systems
4. An extended semi-analytical approach for thermoelasticity of monoclinic crystals: application to diopside
5. Effects of Induced Stress on Seismic Waves: Method Validation based on Ab Initio Calculations (Highlighted)
6. Evolutionary optimized PAW (EPAW) data-sets across the periodic table
7. Ferropericlase phonon dispersions across the spin transition
8. Thermodynamic properties of ε-Fe at inner core conditions using T-dependent phonon dispersions
9. Mass-dependent Dynamics of Terrestrial Exoplanets Using ab initio Mineral Properties
10. Iron isotope fractionation during Earth’s core-mantle segregation

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)

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

March 5th - 9th, 2018 - Los Angeles, CA

Abstracts presented by the Wentzcovitch Group:

1. Ab initio study of water speciation in forsterite
2. Importance of van der Waals interaction on structural, vibrational, and thermodynamics properties of NaCl
3. Pre-melting hcp to bcc Transition in Beryllium
4. Thermoelastic properties of the “new aluminous” (NAL) phase
5. Evolutionary Optimization of PAW Data-sets for Ultra-high Pressure Simulations
6. Breakdown of Minimal Mean Free Path Theory in MgSiO₃ Perovskite
7. Post-perovskite transition in (Al,Fe)-bearing bridgmanite
8. Ab initio search for low-pressure analogs of MgSiO₃ post-perovskite at ultrahigh pressures

December 11th - 15th, 2017 - New Orleans

Abstracts presented by the Wentzcovitch Group:

1. Crystal Structure Predictions Using Adaptive Genetic Algorithm and Motif Search methods (Invited)
2. Thermoelastic effects across the post-perovskite transition in (Al,Fe)-bearing bridgmanite
3. Effects of spin crossover on iron isotope fractionation in Earth’s mantle
4. Lattice Thermal Conductivity of MgSiO₃ Perovskite from First Principles
5. Thermodynamic and Thermoelastic properties of the NAL Phase

Blue Waters: A Super System for Highly Productive Frontier Science – Experiences and Lessons Learned

October 3, 2017 - 11:00 AM - 12:15 PM

Speaker: Dr. William T.C. Kramer

The Blue Waters system is the first general purpose, open science, sustained-petaflop supercomputer. It is a powerful resource for the nation’s open-science researchers.