Skip to Main Content
Skip Nav Destination

Frontiers of Stochastic Electronic Structure Calculations

The past decade has witnessed a rapid growth in the development of stochastic electronic structure methods. Stochastic methods encompass a broad range of techniques to either treat high dimensionality or accelerate algorithms normally implemented in a deterministic style. For example, quantum Monte Carlo (QMC) techniques may sample over real space positions, determinants, or diagrams in order to incorporate electron correlation effects in a scalable way. These methods have recently been applied to strongly correlated materials and have achieved high accuracy. Stochastic algorithms have also been used to improve the scaling of methods such as density functional theory, Green function techniques, or MP2, allowing for application to much larger systems than otherwise available. Finally, the flexibility of stochastic algorithms has enabled the application of machine learning algorithms to many-body wave functions, a topic of considerable interest currently. The articles in this special issue will address recent algorithmic developments as well as applications of stochastic electronic structure methods.

Guest Editors: Kenneth Jordan, Miguel Morales, Luke Shulenburger, and Lucas Wagner with JCP Associate Editors C. David Sherill, Todd Martínez, and David Reichman

Special Collection Image
Miguel A. Morales-Silva; Kenneth D. Jordan; Luke Shulenburger; Lucas K. Wagner
Z. Schätzle; J. Hermann; F. Noé
J. Emiliano Deustua; Jun Shen; Piotr Piecuch
Shivesh Pathak; Brian Busemeyer; João N. B. Rodrigues; Lucas K. Wagner
Tina N. Mihm; William Z. Van Benschoten; James J. Shepherd
Hao Shi; Shiwei Zhang
Vitaly Gorelov; David M. Ceperley; Markus Holzmann; Carlo Pierleoni
Shiv Upadhyay; Amanda Dumi; James Shee; Kenneth D. Jordan
Shumpei Ito; Daisuke Yoshida; Yukiumi Kita; Masanori Tachikawa
Andrew D. Powell; Geert-Jan Kroes; Katharina Doblhoff-Dier
Maria-Andreea Filip; Alex J. W. Thom
Tong Shen; Yuan Liu; Yang Yu; Brenda M. Rubenstein
Sam Azadi; George H. Booth; Thomas D. Kühne
Anouar Benali; Hyeondeok Shin; Olle Heinonen
Miguel A. Morales; Fionn D. Malone
Ankit Mahajan; Sandeep Sharma
Anouar Benali; Kevin Gasperich; Kenneth D. Jordan; Thomas Applencourt; Ye Luo; M. Chandler Bennett; Jaron T. Krogel; Luke Shulenburger; Paul R. C. Kent; Pierre-François Loos; Anthony Scemama; Michel Caffarel
Matúš Dubecký; František Karlický; Stanislav Minárik; Lubos Mitas
Robert J. Anderson; George H. Booth
Burkhard Militzer; Felipe González-Cataldo; Shuai Zhang; Heather D. Whitley; Damian C. Swift; Marius Millot
Close Modal

or Create an Account

Close Modal
Close Modal