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2020 – today
- 2023
[j8]Qi Zhang
, Chaoxuan Gu, Jingyi Zhuang, Renata M. Wentzcovitch:
express: Extensible, high-level workflows for swifter ab initio materials modeling. Comput. Phys. Commun. 282: 108515 (2023)- [j7]Hongjin Wang, Jingyi Zhuang, Zhen Zhang, Qi Zhang, Renata M. Wentzcovitch:
pgm: A Python package for free energy calculations within the phonon gas model. Comput. Phys. Commun. 291: 108845 (2023) - 2021
- [j6]Chenxing Luo, Xin Deng, Wenzhong Wang, Gaurav Shukla, Zhongqing Wu, Renata M. Wentzcovitch:
cij: A Python code for quasiharmonic thermoelasticity. Comput. Phys. Commun. 267: 108067 (2021)
2010 – 2019
- 2019
- [j5]Tian Qin, Qi Zhang, Renata M. Wentzcovitch, Koichiro Umemoto:
qha: A Python package for quasiharmonic free energy calculation for multi-configuration systems. Comput. Phys. Commun. 237: 199-207 (2019) - [j4]Zhen Zhang, Dong-Bo Zhang, Tao Sun, Renata M. Wentzcovitch:
phq: A Fortran code to compute phonon quasiparticle properties and dispersions. Comput. Phys. Commun. 243: 110-120 (2019) - 2018
- [j3]Kanchan Sarkar, N. A. W. Holzwarth, Renata M. Wentzcovitch:
EPAW-1.0 code for evolutionary optimization of PAW datasets especially for high-pressure applications. Comput. Phys. Commun. 233: 110-122 (2018) - 2017
- [j2]Kanchan Sarkar, Mehmet Topsakal, N. A. W. Holzwarth, Renata M. Wentzcovitch:
Evolutionary optimization of PAW data-sets for accurate high pressure simulations. J. Comput. Phys. 347: 39-55 (2017) - 2013
- [c2]Pedro R. C. da Silveira, Lahiru Gunathilake, Alexander Holiday, Dave A. Yuen, M. Núñez Valdez, Renata M. Wentzcovitch:
Ab initio elasticity workflow in the VLab science gateway. XSEDE 2013: 42:1-42:8 - 2011
- [c1]Pedro R. C. da Silveira, M. Núñez Valdez, Renata M. Wentzcovitch, Marlon E. Pierce, Cesar R. S. da Silva, David A. Yuen:
Virtual laboratory for planetary materials (VLab): an updated overview of system service architecture. TG 2011: 33:1-33:8
2000 – 2009
- 2008
- [j1]Pedro R. C. da Silveira, Cesar R. S. da Silva, Renata M. Wentzcovitch:
Metadata management for distributed first principles calculations in VLab - A collaborative cyberinfrastructure for materials computation. Comput. Phys. Commun. 178(3): 186-198 (2008)
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