Stefano Falletta

Harvard University — United States

Materials Science · Physical Sciences

11h-index370citations26works4.32yr avg
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Research Topics

Machine Learning in Materials Science(6), Electronic and Structural Properties of Oxides(6), Advanced Chemical Physics Studies(5), High-pressure geophysics and materials(3), Advanced Condensed Matter Physics(3)

Publications26 total

Equivalence of charged and neutral density functional formulations for correcting the many-body self-interaction of polarons
2025· 1 citedOpen Access
TorchSim: an efficient atomistic simulation engine in PyTorch
AI for Science·2025· 3 citedOpen Access
Absorption lines of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>F</mml:mi></mml:math> centers in MgO and CaO through time-dependent hybrid-functional theory calculations
Physical review. B./Physical review. B·2025Open Access
TorchSim: An efficient atomistic simulation engine in PyTorch
arXiv (Cornell University)·2025Open Access
Unified differentiable learning of electric response
Nature Communications·2025· 17 citedOpen Access
Room-Temperature Decomposition of the Ethaline Deep Eutectic Solvent
The Journal of Physical Chemistry Letters·2025· 5 citedOpen Access
Migration of hole polarons in anatase and rutile <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>TiO</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math> through piecewise-linear functionals
Physical review. B./Physical review. B·2024· 7 citedOpen Access
Room-temperature decomposition of the ethaline deep eutectic solvent
arXiv (Cornell University)·2024Open Access
Training Machine-Learned Density Functionals on Band Gaps
Journal of Chemical Theory and Computation·2024· 10 cited
Nonempirical semilocal density functionals for correcting the self-interaction of polaronic states
Journal of Applied Physics·2024· 5 citedOpen Access
Addressing the Band Gap Problem with a Machine-Learned Exchange Functional
arXiv (Cornell University)·2024Open Access
Unified Differentiable Learning of Electric Response
arXiv (Cornell University)·2024· 4 citedOpen Access
Range-separated hybrid functionals for accurate prediction of band gaps of extended systems
npj Computational Materials·2023· 68 citedOpen Access
Chemical Trend of Nonradiative Recombination in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline" overflow="scroll"><mml:mi>Cu</mml:mi><mml:mo stretchy="false">(</mml:mo><mml:mi>In</mml:mi><mml:mo>,</mml:mo><mml:mi>Ga</mml:mi><mml:mo stretchy="false">)</mml:mo><mml:msub><mml:mi>Se</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math> Alloys
Physical Review Applied·2023· 17 citedOpen Access
Polaron hopping through piecewise-linear functionals
Physical review. B./Physical review. B·2023· 19 citedOpen Access
Hubbard U through polaronic defect states
npj Computational Materials·2022· 17 citedOpen Access
Hubbard $U$ through polaronic defect states
arXiv (Cornell University)·2022Open Access
Polarons free from many-body self-interaction in density functional theory
Physical review. B./Physical review. B·2022· 33 citedOpen Access
Many-Body Self-Interaction and Polarons
Physical Review Letters·2022· 25 citedOpen Access
One-Shot Approach for Enforcing Piecewise Linearity on Hybrid Functionals: Application to Band Gap Predictions
The Journal of Physical Chemistry Letters·2022· 26 citedOpen Access
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Frequent Co-authors

Alfredo Pasquarello(15), Boris Kozinsky(7), Julia Wiktor(3), Jing Yang(2), Andrea Cepellotti(2), Chuin Wei Tan(2), Albert Musaelian(2), Cameron J. Owen(2), Kyle Bystrom(2), Julia H. Yang(2), Amanda Whai Shin Ooi(2), Zachary A. H. Goodwin(2), YuLong Xie(2), Jingxuan Ding(2), Ah‐Hyung Alissa Park(2), Orion Cohen(2), Janosh Riebesell(2), Rhys E. A. Goodall(2), Adeesh Kolluru(2), Jens Krause(2)