Publications

Date Title Authors journal
May, 2025 Materials Learning Algorithms (MALA): Scalable machine learning for electronic structure calculations in large-scale atomistic simulations Attila Cangi; Lenz Fiedler; Bartosz Brzoza; Karan Shah; Timothy J. Callow; Daniel Kotik; Steve Schmerler; Matthew C. Barry; James Goff; Andrew Rohskopf; Dayton J. Vogel; Normand A. Modine; Aidan P. Thompson; Sivasankaran Rajamanickam Comput. Phys. Commun.
Mar, 2025 Strong geometry dependence of the X-ray Thomson Scattering Spectrum in single crystal silicon Thomas Gawne; Zhandos A. Moldabekov; Oliver Humphries; Karen Appel; Carsten Bähtz; Victorien Bouffetier; E. Brambrink; Attila Cangi; Céline Crépisson; Sebastian Göde; Zuzana Konôpková; Mikako Makita; Mikhail Mishchenko; M. Nakatsutsumi; Lisa Randolph; Sebastian Schwalbe; Jan Vorberger; U. Zastrau; Tobias Dornheim; Thomas R. Preston Electron. Struct.
Dec, 2024 Probing iron in Earth’s core with molecular-spin dynamics Svetoslav Nikolov; Kushal Ramakrishna; Andrew Rohskopf; Mani Lokamani; Julien Tranchida; John H. Carpenter; Attila Cangi; Mitchell Wood Proc. Natl. Acad. Sci.
Nov, 2024 Electrical conductivity of warm dense hydrogen from Ohm’s law and time-dependent density functional theory Kushal Ramakrishna; Mani Lokamani; Attila Cangi Electron. Struct.
Oct, 2024 Bridging the gap in electronic structure calculations via machine learning Attila Cangi Nat. Comput. Sci.
Sep, 2024 Effects of mosaic crystal instrument functions on x-ray Thomson scattering diagnostics Thomas Gawne; Hannah Bellenbaum; L. B. Fletcher; Karen Appel; Carsten Baehtz; Victorien Bouffetier; E. Brambrink; D. B. Brown; Attila Cangi; Adrien Descamps; Sebastian Goede; N. J. Hartley; M. Herbert; P. Hesselbach; Hauke Höppner; Oliver Humphries; Zuzana Konôpková; Alejandro Laso García; Björn Lindqvist; J. Lütgert; M. J. MacDonald; Mikako Makita; W. J. Martin; Mikhail Mishchenko; Zhandos A. Moldabekov; M. Nakatsutsumi; Jean-Paul Naedler; P. Neumayer; A. Pełka; Chongbing Qu; Lisa Randolph; J. Rips; T. Toncian; Jan Vorberger; L. Wollenweber; U. Zastrau; D. Kraus; Thomas R. Preston; Tobias Dornheim J. Appl. Phys.
Jun, 2024 Ultrahigh resolution x-ray Thomson scattering measurements at the European X-ray Free Electron Laser Thomas Gawne; Zhandos A. Moldabekov; Oliver Humphries; Karen Appel; Carsten Baehtz; Victorien Bouffetier; E. Brambrink; Attila Cangi; Sebastian Göde; Zuzana Konôpková; Mikako Makita; Mikhail Mishchenko; M. Nakatsutsumi; Kushal Ramakrishna; Lisa Randolph; Sebastian Schwalbe; Jan Vorberger; L. Wollenweber; U. Zastrau; Tobias Dornheim; Thomas R. Preston Phys. Rev. B
Mar, 2024 Machine learning-driven structure prediction for iron hydrides Hossein Tahmasbi; Kushal Ramakrishna; Mani Lokamani; Attila Cangi Phys. Rev. Mater.
Mar, 2024 Inverting the Kohn-Sham equations with physics-informed machine learning Vincent Martinetto; Karan Shah; Attila Cangi; Aurora Pribram‐Jones Mach. Learn. Sci. Technol.
Dec, 2023 Physics-enhanced neural networks for equation-of-state calculations Timothy J. Callow; Jan Nikl; Eli Kraisler; Attila Cangi Mach. Learn. Sci. Technol.
Nov, 2023 Ab initio insights on the ultrafast strong-field dynamics of anatase TiO2 Sruthil Lal S. B.; Mani Lokamani; Kushal Ramakrishna; Attila Cangi; D. Murali; M. Posselt; Assa Aravindh Sasikala Devi; Alok Sharan Phys. Rev. B
Oct, 2023 International Conference on “Strongly Coupled Coulomb Systems” (July 24–29, 2022, Görlitz, Germany) Attila Cangi; Zhandos A. Moldabekov; D. Neilson Contrib. Plasma Phys.
Sep, 2023 Machine learning the electronic structure of matter across temperatures Lenz Fiedler; Normand A. Modine; Kyle D. Miller; Attila Cangi Phys. Rev. B
Sep, 2023 Impact of electronic correlations on high-pressure iron: insights from time-dependent density functional theory Kushal Ramakrishna; Mani Lokamani; Andrew Baczewski; Jan Vorberger; Attila Cangi Electron. Struct.
Sep, 2023 Random Quantum Neural Networks for Noisy Image Recognition Debanjan Konar; Erol Gelenbe; Soham Bhandary; Aditya Das Sarma; Attila Cangi 2022 IEEE Int. Conf. Quantum Comput. Eng. (QCE)
Sep, 2023 Transferable interatomic potential for aluminum from ambient conditions to warm dense matter Sandeep Kumar; Hossein Tahmasbi; Kushal Ramakrishna; Mani Lokamani; Svetoslav Nikolov; Julien Tranchida; Mitchell Wood; Attila Cangi Phys. Rev. Res.
Jun, 2023 Predicting electronic structures at any length scale with machine learning Lenz Fiedler; Normand A. Modine; Steve Schmerler; Dayton J. Vogel; Gabriel Popoola; Aidan P. Thompson; Sivasankaran Rajamanickam; Attila Cangi npj Comput. Mater.
Jun, 2023 Deep Spiking Quantum Neural Network for Noisy Image Classification Debanjan Konar; Vaneet Aggarwal; Aditya Das Sarma; Soham Bhandary; Siddhartha Bhattacharyya; Attila Cangi 2022 Int. Jt. Conf. Neural Netw. (IJCNN)
Jun, 2023 Improving dynamic collision frequencies: Impacts on dynamic structure factors and stopping powers in warm dense matter Thomas W. Hentschel; Alina Kononov; Alexandra Olmstead; Attila Cangi; Andrew Baczewski; Stephanie B. Hansen Phys. Plasmas
Apr, 2023 Imaginary-time correlation function thermometry: A new, high-accuracy and model-free temperature analysis technique for x-ray Thomson scattering data Tobias Dornheim; Maximilian Böhme; D. A. Chapman; D. Kraus; Thomas R. Preston; Zhandos A. Moldabekov; Niclas Schlünzen; Attila Cangi; T. Döppner; Jan Vorberger Phys. Plasmas
Mar, 2023 Electrical conductivity of iron in Earth’s core from microscopic Ohm’s law Kushal Ramakrishna; Mani Lokamani; Andrew Baczewski; Jan Vorberger; Attila Cangi Phys. Rev. B
Mar, 2023 Electronic density response of warm dense matter Tobias Dornheim; Zhandos A. Moldabekov; Kushal Ramakrishna; P. Tolias; Andrew Baczewski; D. Kraus; Thomas R. Preston; D. A. Chapman; Maximilian Böhme; T. Döppner; Frank Graziani; M. Bönitz; Attila Cangi; Jan Vorberger Phys. Plasmas
Feb, 2023 A shallow hybrid classical–quantum spiking feedforward neural network for noise-robust image classification Debanjan Konar; Aditya Das Sarma; Soham Bhandary; Siddhartha Bhattacharyya; Attila Cangi; Vaneet Aggarwal Appl. Soft Comput.
Feb, 2023 Assessing the accuracy of hybrid exchange-correlation functionals for the density response of warm dense electrons Zhandos A. Moldabekov; Mani Lokamani; Jan Vorberger; Attila Cangi; Tobias Dornheim J. Chem. Phys.
Feb, 2023 Non-empirical Mixing Coefficient for Hybrid XC Functionals from Analysis of the XC Kernel Zhandos A. Moldabekov; Mani Lokamani; Jan Vorberger; Attila Cangi; Tobias Dornheim J. Phys. Chem. Lett.
Jan, 2023 Improved calculations of mean ionization states with an average-atom model Timothy J. Callow; Eli Kraisler; Attila Cangi Phys. Rev. Res.
Oct, 2022 Accelerating equilibration in first-principles molecular dynamics with orbital-free density functional theory Lenz Fiedler; Zhandos A. Moldabekov; Xuecheng Shao; Kaili Jiang; Tobias Dornheim; Michele Pavanello; Attila Cangi Phys. Rev. Res.
Oct, 2022 Training-free hyperparameter optimization of neural networks for electronic structures in matter Lenz Fiedler; Nils Hoffmann; Parvez Mohammed; Gabriel A. Popoola; Tamar Yovell; Vladyslav Oles; John Ellis; Sivasankaran Rajamanickam; Attila Cangi Mach. Learn. Sci. Technol.
Aug, 2022 Ab initio study of shock-compressed copper Maximilian Schörner; B. B. L. Witte; Andrew Baczewski; Attila Cangi; R. Redmer Phys. Rev. B
Jun, 2022 Effective electronic forces and potentials from ab initio path integral Monte Carlo simulations Tobias Dornheim; P. Tolias; Zhandos A. Moldabekov; Attila Cangi; Jan Vorberger J. Chem. Phys.
Apr, 2022 First-principles derivation and properties of density-functional average-atom models Timothy J. Callow; S. B. Hansen; Eli Kraisler; Attila Cangi Phys. Rev. Res.
Apr, 2022 Deep dive into machine learning density functional theory for materials science and chemistry Lenz Fiedler; Karan Shah; Michael Bußmann; Attila Cangi Phys. Rev. Mater.
Feb, 2022 Towards a quantum fluid theory of correlated many-fermion systems from first principles Zhandos A. Moldabekov; Tobias Dornheim; G. Gregori; Frank Graziani; M. Bönitz; Attila Cangi SciPost Phys.
Feb, 2022 Dissociating the phononic, magnetic and electronic contributions to thermal conductivity: a computational study in alpha-iron Svetoslav Nikolov; Julien Tranchida; Kushal Ramakrishna; Mani Lokamani; Attila Cangi; Mitchell Wood J. Mater. Sci.
Jan, 2022 Benchmarking exchange-correlation functionals in the spin-polarized inhomogeneous electron gas under warm dense conditions Zhandos A. Moldabekov; Tobias Dornheim; Jan Vorberger; Attila Cangi Phys. Rev. B
Jan, 2022 Thermal excitation signals in the inhomogeneous warm dense electron gas Zhandos A. Moldabekov; Tobias Dornheim; Attila Cangi Sci. Rep.
Jan, 2022 atoMEC: An open-source average-atom Python code Timothy J. Callow; Daniel Kotik; Eli Kraisler; Attila Cangi Proc. Python Sci. Conf.
Dec, 2021 Higher harmonics in complex plasmas with alternating screening Zhandos A. Moldabekov; Ye. K. Aldakul; N. Kh. Bastykova; Sita Sundar; Attila Cangi Phys. Rev. Res.
Sep, 2021 Data-driven magneto-elastic predictions with scalable classical spin-lattice dynamics Svetoslav Nikolov; Mitchell Wood; Attila Cangi; Jean‐Bernard Maillet; Mihai-Cosmin Marinica; Aidan P. Thompson; M. P. Desjarlais; Julien Tranchida npj Comput. Mater.
Sep, 2021 The relevance of electronic perturbations in the warm dense electron gas Zhandos A. Moldabekov; Tobias Dornheim; Maximilian Böhme; Jan Vorberger; Attila Cangi J. Chem. Phys.
Jul, 2021 Accelerating finite-temperature Kohn-Sham density functional theory with deep neural networks John Ellis; Lenz Fiedler; Gabriel A. Popoola; Normand A. Modine; J. A. Stephens; Aidan P. Thompson; Attila Cangi; Sivasankaran Rajamanickam Phys. Rev. B
Mar, 2021 First-principles modeling of plasmons in aluminum under ambient and extreme conditions Kushal Ramakrishna; Attila Cangi; Tobias Dornheim; Andrew Baczewski; Jan Vorberger Phys. Rev. B
Dec, 2020 Effective Static Approximation: A Fast and Reliable Tool for Warm-Dense Matter Theory Tobias Dornheim; Attila Cangi; Kushal Ramakrishna; Maximilian Böhme; Shigenori Tanaka; Jan Vorberger Phys. Rev. Lett.
Dec, 2017 Exchange-correlation approximations for reduced-density-matrix-functional theory at finite temperature: Capturing magnetic phase transitions in the homogeneous electron gas Tim Baldsiefen; Attila Cangi; F. G. Eich; E. K. U. Gross Phys. rev., A/Physical rev. A
Nov, 2015 Reduced-density-matrix-functional theory at finite temperature: Theoretical foundations Tim Baldsiefen; Attila Cangi; E. K. U. Gross Phys. Rev. A
Oct, 2015 Efficient formalism for warm dense matter simulations Attila Cangi; Aurora Pribram‐Jones Phys. Rev. B
Aug, 2015 Almost exact exchange at almost no computational cost in electronic structure Peter Elliott; Attila Cangi; Stefano Pittalis; E. K. U. Gross; Kieron Burke Phys. Rev. A
Feb, 2015 Corrections to Thomas-Fermi Densities at Turning Points and Beyond Raphael F. Ribeiro; Donghyung Lee; Attila Cangi; Peter Elliott; Kieron Burke Phys. Rev. Lett.
Jun, 2014 Virial theorem and exact properties of density functionals for periodic systems Hossein Mirhosseini; Attila Cangi; Tim Baldsiefen; Antonio Sanna; C. R. Proetto; E. K. U. Gross Phys. Rev. B
Dec, 2013 Potential functionals versus density functionals Attila Cangi; E. K. U. Gross; Kieron Burke Phys. Rev. A
Jun, 2011 Electronic Structure via Potential Functional Approximations Attila Cangi; Donghyung Lee; Peter Elliott; Kieron Burke; E. K. U. Gross Phys. Rev. Lett.
Jun, 2010 Leading corrections to local approximations Attila Cangi; Donghyung Lee; Peter Elliott; Kieron Burke Phys. Rev. B
Jun, 2008 Semiclassical Origins of Density Functionals Peter Elliott; Donghyung Lee; Attila Cangi; Kieron Burke Phys. Rev. Lett.
No matching items