Machine learning Methods and Software
Boosting Molecular Dynamics with Socket-Based Communication
MD simulations can be 10x faster by replacing files with socket communication.
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Machine learning Methods and Software
A Simple Solution for Machine Learning of Vector Quantities
Effortlessly achieve rotationally invariant machine learning of vectors with the rotate-predict-rotate (RPR) method.
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Methods and Software
QDCT: A New Strategy for Nonadiabatic Molecular Dynamics
QDCT seamlessly enhances surface hopping accuracy without adding computational cost.
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Methods and Software
Software ecosystem for surface hopping in Python
Quantum mechanical and machine learning dynamics with MLatom
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Methods and Software
Recommendations for velocity rescaling after hopping
Benchmark compares different ways to rescale velocities in surface hopping.
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Methods and Software
Surface hopping with polarizable force fields
Newton-X, G16, and Tinker together for TDDFT/LR-AMOEBA dynamics.
Methods and Software
Correcting ZPE leakage in dynamics
A hessian-free method to avoid ZPE leakage in quasi-classical dynamics is available.
Methods and Software
Simulations of molecular photodynamics in long timescales
Step-by-step, everything we need for nanosecond simulations.
Methods and Software
Choosing the right molecular machine learning potential
This article offers a lifeline for those lost in the sea of molecular machine learning potentials.
Methods and Software
Surface Hopping with Baeck-An Couplings
New method enables nonadiabatic dynamics based on energy-gaps’ time-derivatives.
Methods and Software
Does Velocity Adjustment Direction Affect Surface Hopping Dynamics?
For a small trajectory number, errors are not significant.
Methods and Software
Nonadiabatic Dynamics with Complex Potential Energies
New dynamics method for dissipative processes.
Methods and Software Quantum chemistry
Talk: Simulating Thermal Light
In this talk, I explain the basis of the Chenu-Brumer approach for thermal light, and how it can be used in mixed quantum-classical dynamics.
Methods and Software
Machine Learning for Nuclear Ensembles
Machine learning enables high-precision spectrum simulations.
Methods and Software
Dynamics Induced by Sunlight
New method allows excited-state simulations induced by thermal light.
Methods and Software
Multireference calculations with COLUMBUS
COLUMBUS is one of the most flexible programs for MRCI and MCSCF.
Methods and Software Quantum chemistry
On-the-fly Dynamics of Transient Anions
A new method allows simulating transient anions dynamics with mixed quantum-classical techniques.
Methods and Software
Nonadiabatic Dynamics with Machine Learning
Machine learning can reduce dynamics cost by a factor of ten.
Methods and Software
Nuclear Ensemble with Importance Sampling
Mapping between probability distributions can save a lot of time in dynamics and spectrum simulations.
Methods and Software
Surface Hopping with TD-DFTB
Interface between Newton-X, DFTB+, and TheoDORE enables nonadiabatic dynamics at nanoscale.
Methods and Software
A Kinetic Model for Singlet Oxygen Photogeneration
Reaction rates for energy transfer calculated from first principles.
Methods and Software
Spin-Orbit Couplings Based on Density Functional Theory
PySOC, a new program for fast and flexible computation of spin-orbit couplings.
Methods and Software
Photoelectron Spectrum Simulations
Methods based on nuclear ensembles allow to simulate steady and time-resolved photoelectron spectra with absolute intensities.
Methods and Software
Sampling Initial Conditions for Dynamics and Spectrum
Wigner distribution or ground-state trajectories, what is the best way to sample initial conditions for excited-state dynamics? (more…)
