Events
2017Present
2019 APS March Meeting
Abstracts presented by the Wentzcovitch Group:
Premelting hcp to bcc Transition in Beryllium by FirstPrinciples Phonon Quasiparticle Approach
Ab initio study of iron isotope fractionation during Earth's coremantle segregation
Thermodynamic properties of εiron with Tdependent phonons
Thermal equation of state of εFe at exoplanetary interior conditions
Vibrational spectrum throughout the iron spin crossover in ferropericlase (Mg
_{1x}
Fe
_{x}
O)
Massdependent Dynamics of Terrestrial Exoplanets Using ab initio Mineral Properties (Invited)
Ab initio study of water speciation in forsterite
Phase relations in δAlOOH investigated with abinitio calculations
Spin crossover in iron in lower mantle minerals (Invited)
phq
: a Fortran code to compute phonon quasiparticle properties and dispersions
Evolutionary optimized PAW (
EPAW
) datasets across the periodic table
qha
: A Python package for quasiharmonic free energy calculation for multiconfiguration system
Fall 2018 AGU Meeting
Abstracts presented by the Wentzcovitch Group:
Ab Initio Anharmonic Free Energy from Phonon Quasiparticle: A Versatile and EasytoUse Script
Stability field of δAlOOH investigated with abinitio calculations
qha
: A Python package for quasiharmonic free energy calculation for multiconfiguration systems
An extended semianalytical approach for thermoelasticity of monoclinic crystals: application to diopside
Effects of Induced Stress on Seismic Waves: Method Validation based on Ab Initio Calculations (Highlighted)
Evolutionary optimized PAW (
EPAW
) datasets across the periodic table
Ferropericlase phonon dispersions across the spin transition
Thermodynamic properties of εFe at inner core conditions using Tdependent phonon dispersions
Massdependent Dynamics of Terrestrial Exoplanets Using ab initio Mineral Properties
Iron isotope fractionation during Earth's coremantle segregation
David A Yuen's workshop:
Innovating the Geosciences: Data Science, Machine Learning, and Jupyter
"Computing for the Endless Frontier"

Dan Stanzione's
colloquium at Columbia Univeristy
"Facilitating oxidation of the atmosphere through mantle convection"

Kanani Lee's
colloquium at LDEO
APS March Meeting 2018
Abstracts presented by the Wentzcovitch Group:
Ab initio study of water speciation in forsterite
Importance of van der Waals interaction on structural, vibrational, and thermodynamics properties of NaCl*
Premelting hcp to bcc Transition in Beryllium*
Thermoelastic properties of the "new aluminous" (NAL) phase*
Evolutionary Optimization of PAW Datasets for Ultrahigh Pressure Simulations*
Breakdown of Minimal Mean Free Path Theory in MgSiO3 Perovskite*
Postperovskite transition in (Al,Fe)bearing bridgmanite*
Ab initio search for lowpressure analogs of MgSiO3 postperovskite at ultrahigh pressures
Fall 2017 AGU Meeting
Abstracts presented by the Wentzcovitch Group:
Crystal Structure Predictions Using Adaptive Genetic Algorithm and Motif Search methods (Invited)
Thermoelastic effects across the postperovskite transition in (Al,Fe)bearing bridgmanite
Effects of spin crossover on iron isotope fractionation in Earth's mantle
Lattice Thermal Conductivity of MgSiO3 Perovskite from First Principles
Thermodynamic and Thermoelastic properties of the NAL Phase
"Blue Waters: A Super System for Highly Productive Frontier Science  Experiences and Lessons Learned"
:
William T.C. Kramer's
colloquium at Columbia Univeristy
20042016
Meetings
Seminars
Summer Internships
Tutorials
Workshops
Courses
sponsors

home

links

contact us