Search Target


Dr. A.KolmogorovAlexey Kolmogorov (Aleksey)

Associate Professor
Office: S2 150; SN 2212
Phone: 607-777-4360

Personal webpage

I received my PhD in Physics with a minor in Computer Science from Penn State University in 2004. Before joining the Department in August 2012 I was a Research Fellow at Duke University and a Senior Research Fellow at the University of Oxford.

Research Overview

My primary interest is the development and modelling of new materials with ab initio methods. The goal is to identify and realize novel materials with superconducting, superhard, or magnetic properties for use in energy storage applications.

I have developed an automated package MAISE ( that uses an evolutionary algorithm to predict new synthesizable crystal structures without any input from experiment. Several predictions have now been confirmed in joint studies with experimentalists in the UK, Germany and China. The theory-guided discoveries include the first synthesized superconductor designed fully in silico. For more information about my research and published work please see my webpage.

In 2014 I was awarded a three-year single-PI NSF grant to combine bio-inspired algorithms for acceleration of materials prediction. A machine learning framework based on neural network and evolutionary optimization modules is being implemented in MAISE. The NSF grant supports graduate and undergraduate students.

Research Group

A PhD position in materials modeling and database development

Current members
Samad Hajinazar, graduate student
Ernesto Sandoval, graduate student
Aiden Cullo undergraduate student

Former members

Abram Van Der Geest, postdoc, presently at Insight Data Science

Mustafa Ibrahim, undergraduate student
Andrzej Bil, postdoc at Oxford, presently a Reader at U. of Wrocław, Poland
Sheena Shah, DPhil student at Oxford, presently at Morgan Stanley
Yue Chen, visiting DPhil student at Oxford, presently an Asst. Professor at U. of Hong Kong
Junping Shao graduate Student

Selected Publications

"Stratified construction of neural network-based interatomic models for multicomponent materials", S. Hajinazar, J. Shao, and A.N. Kolmogorov, Phys. Rev. B 95, 014114 (2017)"

“Ab initio engineering of materials with stacked hexagonal tin frameworks", J. Shao, C. Beaufils, and A.N. Kolmogorov, Sci. Rep. 6, 28369 (2016)”

"Discovery of a superhard iron tetraboride superconductor", H. Gou, N. Dubrovinskaia, E. Bykova, A. A. Tsirlin, D. Kasinathan, A. Richter, M. Merlini, M. Hanfland, A. M. Abakumov, D. Batuk, G. Van Tendeloo, Y. Nakajima, A. N. Kolmogorov, L. Dubrovinsky, Phys. Rev. Lett., 111, 157002 (2013). In the news: APS Viewpoint, BU press release

"Pressure-driven evolution of the covalent network in CaB6",  A. N. Kolmogorov, S. Shah, E. R. Margine, A. K. Kleppe, and A. P. Jephcoat, Phys. Rev. Lett., 109, 075501 (2012)

"Spin waves and revised crystal structure of honeycomb iridate Na2IrO3", S. K. Choi, R. Coldea, A. N. Kolmogorov, T. Lancaster, I. I. Mazin, S. J. Blundell, P. G. Radaelli, Yogesh Singh, P. Gegenwart, K. R. Choi, S.-W. Cheong, P. J. Baker, C. Stock, J. Taylor, Phys. Rev. Lett., 108, 127204 (2012)

"New superconducting and semiconducting Fe-B compounds predicted with an ab initio evolutionary search", A. N. Kolmogorov, S. Shah, E. R. Margine, A. F. Bialon, T. Hammerschmidt, and R. Drautz, Phys. Rev. Lett., 105, 217003  (2010)

Full Publication List

Last Updated: 11/15/17