Mario Barbatti

Newton-X 26 is out!

From initial conditions to dynamics and analysis, Newton-X 26 delivers open-source MQCD workflows with:
🔳 Surface hopping
🔳 Ehrenfest dynamics
🔳 Multiple spawning

www.newtonx.org

#CompChem

#VISTAtalks on #CompChem
Wed 11 Mar, 10:00 Buffalo / 15:00 Paris / 22:00 Beijing

* Larsson, UC Merced: Real-time charge migration with DMRG
* Kjønstad, Caltech: Nonadiabatic dynamics with similarity-constrained CC

quantum-dynamics-hub.github.io/VISTA/

#VISTAtalks on #CompChem 🧪
Wed 25 Feb 2026, 10:00 Buffalo / 15:00 London / 16:00 Paris / 23:00 Beijing
* Pedraza-González, U Pisa: Excitation energy transfer in microbial rhodopsins
* Pimentel, U California Irvine: Thermodyn. consistent coarse-graining
quantum-dynamics-hub.github.io/VISTA/

Postdoc position (Marseille) — Nonadiabatic dynamics of excitonic states in chiral hybrid interfaces A postdoc position (two years) will be available at Aix-Marseille University (amU), Marseille, co-supervised by Prof. Mario Barbatti (ICR, amU/CNRS) and Dr. Josene Toldo (LCH, Lyon1 University). The s...

Postdoc position in Marseille. #CompChem

euraxess.ec.europa.eu/jobs/412917

PhD position (Marseille) — Nonadiabatic dynamics of excitonic states in chiral hybrid interfaces A fully funded PhD position (three years) will be available at Aix-Marseille University (amU), Marseille, co-supervised by Prof. Mario Barbatti (ICR, amU/CNRS) and Dr. Josene Toldo (LCH, Lyon1 Univers...

PhD position in Marseille, France #CompChem

euraxess.ec.europa.eu/jobs/412907

#VISTAtalks on #CompChem 🧪
Wed 25 Feb 2026, 10:00 Buffalo / 15:00 London / 16:00 Paris / 23:00 Beijing
* Pedraza-González, U Pisa: Excitation energy transfer in microbial rhodopsins
* Pimentel, U California Irvine: Thermodyn. consistent coarse-graining
quantum-dynamics-hub.github.io/VISTA/

Mixed Quantum-Classical Dynamics for Molecular Excited States: Reliability, Scalability, and Representation | ChemRxiv #CompChem

chemrxiv.org/doi/full/10....

Uncertainty Calibration in Molecular Machine Learning: Comparing Evidential and Ensemble Approaches - Chem Eur J
#CompChem
doi.org/10.1002/chem...

#VISTAtalks on #CompChem 🧪
Wed 11 Feb 2026, 10:00 Buffalo / 16:00 Paris / 23:00 Beijing

* Franco, Univ Rochester: Tree-tensor-net decomposition for open quantum dyn
* Stetzler, Univ South Carolina: Factorized electron–nuclear dyn with complex potentials

quantum-dynamics-hub.github.io/VISTA/

Ultrafast dynamics and excited-state trapping in [3.3]paracyclophane Paracyclophanes are rigid, three-dimensional frameworks in which two benzene rings are held in a parallel, stacked arrangement by short aliphatic linkers. Their derivatives display pronounced through-...

Ultrafast dynamics and excited-state trapping in [3.3]paracyclophane - now published in PCCP #CompChem 🧪

pubs.rsc.org/en/content/a...

#VISTAtalks on #CompChem 🧪
28 Jan (Wed), 10:00 Buffalo / 16:00 Paris / 23:00 Beijing

* Rega, Univ Napoli Federico II: Ultrafast vib. paths (electronic struct. → solvent-driven dyn)

* Manjalingal, Texas A&M Univ: Light–matter moiré in tilted cavities

quantum-dynamics-hub.github.io/VISTA/

#VISTAtalks on #CompChem 🧪
28 Jan (Wed), 10:00 Buffalo / 16:00 Paris / 23:00 Beijing

* Rega, Univ Napoli Federico II: Ultrafast vib. paths (electronic struct. → solvent-driven dyn)

* Manjalingal, Texas A&M Univ: Light–matter moiré in tilted cavities

quantum-dynamics-hub.github.io/VISTA/

#VISTAtalks 100 🥳💯 🧪 on #CompChem with a special guest speaker:

💠J.C. Tully, Yale Univ: Adventures with Surface Hopping

Wed 14 Jan 2026, 10:00 Buffalo / 16:00 Paris / 23:00 Beijing

quantum-dynamics-hub.github.io/VISTA/

#VISTAtalks 100 🥳💯 🧪 on #CompChem with a special guest speaker:

💠J.C. Tully, Yale Univ: Adventures with Surface Hopping

Wed 14 Jan 2026, 10:00 Buffalo / 16:00 Paris / 23:00 Beijing

quantum-dynamics-hub.github.io/VISTA/

#Postdoc (2Y) in Marseille:
Exciton transport in bioinspired DNA-templated light-harvesting networks. NEGF, exciton-vibration, decoherence; close link to experiments.

Deadline: 23/1
Start: 27/4
More info: fabienne.michelini at univ-amu.fr

#QuantumTransport #CompChemSky

Publications Web of Science Google Scholar Scopus ORCID The accepted versions of the publications are available on HAL. Recent preprints D. Zankov, P. Polishchuk, M. Sobieraj, M. Barbatti, milearn: A Python Pac…

Resource drop:
My complete publication list with free accepted versions + short blog posts explaining each work in plain language (and publisher links for the final version).

barbatti.org/publications/

#OpenScience #OpenAccess #CompChem 🧪

Surface Hopping with Fully Correlated Methods Surface hopping simulations critically depend on the accuracy and robustness of the underlying electronic structure methods. Fully correlated approaches─such as CASPT2, MRCI, L-PDFT, and MRSF-TDDFT─th...

To start the year: Surface hopping with fully correlated electronic structure. We benchmarked nonadiabatic dynamics across seven method families and map how new electronic structure approaches could reshape what we simulate—and how confidently. #compchem 🧪 pubs.acs.org/doi/10.1021/...

Here is the accepted version:
arxiv.org/abs/2502.19278

We got lost in the measurement-problem literature—so we drew a map.

New review in Philos Mag: #decoherence + today’s main approaches, incl. many worlds, objective collapse, hidden variables & epistemic views—plus measurement in QFT.

doi.org/10.1080/1478...

#QuantumFoundations 🧪

#VISTAtalks on #CompChem
Wed 17 Dec, 10:00 Buffalo / 16:00 Paris / 23:00 Beijing

* Niehaus, Univ Lyon 1: Nonadiabatic dynamics beyond standard TDDFT (finite-T)
* Blackham, Texas A&M Univ: Polaron-polariton dispersion & propagation

quantum-dynamics-hub.github.io/VISTA/

Ehrenfest dynamics with spontaneous localization We propose Ehrenfest Dynamics with Spontaneous Localization (SLED), a decoherence-corrected extension of Ehrenfest dynamics based on the Gisin–Percival quantum-

Ehrenfest dynamics with spontaneous localization

#CompChem

doi.org/10.1063/5.02...

#VISTAtalks on #CompChem
Wed 26 Nov, 10:00 Buffalo / 16:00 Paris / 23:00 Beijing

* Guo, Zhejiang Univ: Moiré excitons in twisted 2D materials

* Dong, Oak Ridge Natl Lab: Inter/intramolecular singlet fission with GronOR NOCI

quantum-dynamics-hub.github.io/VISTA/

MELTS: Fully Automated Active Learning for Fewest-Switches Surface Hopping Dynamics Photochemical processes span time scales from femtoseconds to nanoseconds, and their simulation via fewest-switches surface hopping (FSSH) requires a large number of computationally expensive electronic structure evaluations. Machine learning (ML) interatomic potentials can reduce this cost; however, they must be trained on data sets that capture the most relevant regions of configurational space. We present MELTS, a fully automated active learning (AL) program for FSSH that iteratively improves ML models by using trajectory propagation to guide sampling. MELTS integrates Newton-X and MLatom through socket-based communication, minimizing I/O overhead and enabling large-scale simulations with a user-friendly interface. We validate the AL protocol implemented in MELTS on two contrasting systems: ultrafast fulvene dynamics (tens of femtoseconds) and nanosecond-scale pyrene fluorescence. In both cases, MELTS delivers quantitative agreement with reference quantum results while reducing computational time by up to 3 orders of magnitude. This demonstrates that MELTS can efficiently generate accurate ML potentials for photochemical processes across a wide range of time scales.

MELTS: Fully Automated Active Learning for Fewest-Switches Surface Hopping Dynamics | Journal of Chemical Theory and Computation - #compchemhttps://pubs.acs.org/doi/full/10.1021/acs.jctc.5c01454

#VISTAtalks on #CompChem
Wed 12 Nov, 10:00 Buffalo / 16:00 Paris / 23:00 Beijing

Sayres, Arizona State Univ: Ultrafast energy flow in molecular materials

Recio-Poo, Univ Barcelona: Excited-state dynamics in TiO2 clusters (bare & hydrated)

quantum-dynamics-hub.github.io/VISTA

A Descriptor Is All You Need: Accurate Machine Learning of Nonadiabatic Coupling Vectors Nonadiabatic couplings (NACs) play a crucial role in modeling photochemical and photophysical processes with methods such as the widely used fewest-switches surface hopping (FSSH). There is, therefore...

A Descriptor Is All You Need: Accurate Machine Learning of Nonadiabatic Coupling Vectors

#CompChem at J Phys Chem Letters

doi.org/10.1021/acs....

#VISTAtalks on #CompChem
Wed 29 Oct, 10:00 Buffalo / 15:00 Paris / 22:00 Beijing

Curchod, Univ Bristol: Describing photoexcitation in nonadiabatic MD

Freixas, Univ California Irvine: X-ray circular dichroism: local chirality in molecules

quantum-dynamics-hub.github.io/VISTA/

A Density Functional Theory and Semiempirical Framework for Trajectory Surface Hopping on Extended Systems Nonadiabatic molecular dynamics simulations provide a theoretical understanding of various excited-state processes in photochemistry, offering access to band widths, radiative or nonradiative relaxation and corresponding lifetimes, excited-state energies, and charge transfer. The range of method developments within the framework of time-dependent density functional theory is exceedingly large for molecular quantum chemistry. Still, it shrinks significantly when aiming to treat periodic boundary conditions. To address this gap and complement existing software packages for solid-state nonadiabatic molecular dynamics, we present an interface between the CP2K electronic structure and the NEWTON-X surface hopping codes. The interface features the generation of initial conditions, as well as adiabatic and nonadiabatic molecular dynamics, based on phenomenological or numerical time-derivative couplings. Setups are validated on gas-phase pyrazine, with electronic absorption spectra and excited-state populations for transitions between the lowest singlet states being in agreement with established molecular quantum chemistry methods. Extending the system size to crystalline pyrazine, limitations of approximate couplings are discussed, and the efficiency and applicability of the interface are demonstrated by computing broad spectra over several eV and 100 fs trajectories, considering couplings between all 80th lowest excited states, at low computational cost with a mixed semiempirical density functional theory setup.

Newton-X/CP2K interface: surface hopping with plane wave TDDFT is now possible. #compchem

A Density Functional Theory and Semiempirical Framework for Trajectory Surface Hopping on Extended Systems | Journal of Chemical Theory and Computation pubs.acs.org/doi/full/10....

Ultrafast Dynamics and Excited-State Trapping in [3.3]Paracyclophane Paracyclophanes are rigid, three-dimensional frameworks in which two benzene rings are held in a parallel, stacked arrangement by short aliphatic linkers. Their derivatives display pronounced through-...

Ultrafast Dynamics and Excited-State Trapping in [3.3]Paracyclophane | ChemRxiv - doi.org/10.26434/che... #compchem

#VISTAtalks on #CompChem
Wed 15 Oct, 10:00 Buffalo / 16:00 Paris / 22:00 Beijing

• Gelin, Hangzhou Dianzi Univ: On-the-fly dynamics → nonlinear spectroscopy via doorway-window
• Liu, NYU Shanghai: All-atom nonadiabatic absorption in liquid

quantum-dynamics-hub.github.io/VISTA/

#VISTAtalks on #CompChem
Wed 1 Oct, 10:00 Buffalo / 16:00 Paris / 22:00 Beijing

• Chakraborty, Syracuse Univ: Stratified stochastic tensor contraction for electronic structure
• Baranova, Rutgers Univ: When adiabatic TDDFT breaks—routes to nonperturbative dyn

quantum-dynamics-hub.github.io/VISTA/