The AFLOW Fleet for Materials Discovery

Autor: Cormac Toher, Corey Oses, David Hicks, Eric Gossett, Frisco Rose, Pinku Nath, Demet Usanmaz, Denise C. Ford, Eric Perim, Camilo E. Calderon, Jose J. Plata, Yoav Lederer, Michal Jahnátek, Wahyu Setyawan, Shidong Wang, Junkai Xue, Kevin Rasch, Roman V. Chepulskii, Richard H. Taylor, Geena Gomez, Harvey Shi, Andrew R. Supka, Rabih Al Rahal Al Orabi, Priya Gopal, Frank T. Cerasoli, Laalitha Liyanage, Haihang Wang, Ilaria Siloi, Luis A. Agapito, Chandramouli Nyshadham, Gus L. W Hart, Jesús Carrete, Fleur Legrain, Natalio Mingo, Eva Zurek, Olexandr Isayev, Alexander Tropsha, Stefano Sanvito, Robert M. Hanson, Ichiro Takeuchi, Michael J. Mehl, Aleksey N. Kolmogorov, Kesong Yang, Pino D’Amico, Arrigo Calzolari, Marcio Costa, Riccardo De Gennaro, Marco Buongiorno Nardelli, Marco Fornari, Ohad Levy, Stefano Curtarolo

Publikováno v: Handbook of Materials Modeling, edited by Andreoni W., Yip S., pp. 1–28, 2018
info:cnr-pdr/source/autori:Cormac Toher, Corey Oses, David Hicks, Eric Gossett, Frisco Rose, Pinku Nath, Demet Usanmaz, Denise C. Ford, Eric Perim, Camilo E. Calderon, Jose J. Plata, Yoav Lederer, Michal Jahnátek, Wahyu Setyawan, Shidong Wang, Junkai Xue, Kevin Rasch, Roman V. Chepulskii, Richard H. Taylor, Geena Gomez, Harvey Shi, Andrew R. Supka, Rabih Al Rahal Al Orabi, Priya Gopal, Frank T. Cerasoli, Laalitha Liyanage, Haihang Wang, Ilaria Siloi, Luis A. Agapito, Chandramouli Nyshadham, Gus L. W Hart, Jesús Carrete, Fleur Legrain, Natalio Mingo, Eva Zurek, Olexandr Isayev, Alexander Tropsha, Stefano Sanvito, Robert M. Hanson, Ichiro Takeuchi, Michael J. Mehl, Aleksey N. Kolmogorov, Kesong Yang, Pino D'Amico, Arrigo Calzolari, Marcio Costa, Riccardo De Gennaro, Marco Buongiorno Nardelli, Marco Fornari, Ohad Levy, and Stefano Curtarolo/titolo:The AFLOW Fleet for Materials Discovery/titolo_volume:Handbook of Materials Modeling/curatori_volume:Andreoni W., Yip S./editore:/anno:2018
Handbook of Materials Modeling ISBN: 9783319429137

The traditional paradigm for materials discovery has been recently expanded to incorporate substantial data-driven research. With the intent to accelerate the development and the deployment of new technologies, the AFLOW Fleet for computational mater

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1aa1ca4215bebf4d9e4e36b7504b7e77
http://hdl.handle.net/11577/3416498

Density dependence of fixed-node errors in diffusion quantum Monte Carlo: Triplet pair correlations

Autor: Shuming Hu, Adem Halil Kulahlioglu, Kevin Rasch, Lubos Mitas

Publikováno v: Chemical Physics Letters. 591:170-174

We analyze trial wave function fixed-node errors for a three-electron fully spin-polarized atomic systems with varying atomic number Z . The fully spin-polarized state 4 S ( 1 s 2 s 3 s ) is the lowest quadruplet with S -symmetry and even parity and

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::e8d6ab1d6f4a46c9328df6bfc4fc1ef8
https://doi.org/10.1016/j.cplett.2013.11.033

Fixed-node diffusion Monte Carlo method for lithium systems

Autor: Kevin Rasch, Lubos Mitas

Publikováno v: Physical Review B. 92

We study lithium systems over a range of a number of atoms, specifically atomic anion, dimer, metallic cluster, and body-centered-cubic crystal, using the fixed-node diffusion Monte Carlo method. The focus is on analysis of the fixed-node errors of e

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::2db5520c63013388cf0ecf580cc2e9d3
https://doi.org/10.1103/physrevb.92.045122

Advances in Quantum Monte Carlo

Autor: Shigenori Tanaka, Stuart M. Rothstein, William A. Lester, James B. Anderson, Jaron T. Krogel, David M. Ceperley, Akira Nakayama, Tetsuya Taketsugu, Norm M. Tubman, Jonathan L. DuBois, Berni J. Alder, Peter Reinhardt, Julien Toulouse, Roland Assaraf, C. J. Umrigar, Philip E. Hoggan, Arne Lüchow, René Petz, Shuming Hu, Kevin Rasch, Lubos Mitas, Kenta Hongo, Ryo Maezono, Mark A. Watson, Toshiaki Iitaka, Alán Aspuru-Guzik, A. Ambrosetti, F. Pederiva, E. Lipparini, L. Mitas, S. A. Alexander, Sumita Datta, R. L. Coldwell, Anne B. McCoy, Charlotte E. Hinkle, Andrew S. Petit, Yukiumi Kita, Masanori Tachikawa, Shinichi Miura, Takatoshi Fujita, Masa-Aki Kusa, Takayuki Fujiwara, Yuji Mochizuki, D. Yu. Zubarev, W. A. Lester