Publications
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Date | Title | Authors | journal |
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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 |
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. |