Overview
Here, I have compiled a list of the (only open source!) codes implementing various nonadiabatic and quantum dynamics (NA/QD)
functionality. Please, keep in mind that NA/QD is understood broadly and includes ground and excited states dynamics,
classical, semi-classical, quantum-classical, and fully-quantum dynamics methods.
When possible, I provide the links to the source codes, documentation/webpage, relevant publications.
This is in spirit of the CCL Software list. However, I summarize not only the "working" codes, but also any codes that
may implement some useful functionality.
If you find any inaccuracies that you would like to correct or if you have anything useful to add, feel free to contact me
(Alexey Akimov at "alexeyak at buffalo dot edu" - of course replace "at" and "dot" with the corresponding symbols).
If you are an author of contributor of any of the packages listed here, I'd be glad if you could contribute by providing a short
description of the package and perhaps updating the links/bibliography, etc.
I hope this page will be useful and will help make the community to stay aware of your codes and their capabilities and can serve as
a comprehensive database/reference of the NA/QD codes and code blcoks.
Alphabetical list of codes
-
Brief description:
An on-the-fly surface hopping code for nonadiabatic molecular dynamics of poly-atomic systems.
The JADE package has been implemented and primarily used for the simulation of ultrafast nonadiabatic
processes (femtosecond to picosecond time scale) in polyatomic molecules.
Features: Dynamics -On-the-fly dynamics surface hopping dynamics -the velocity-Verlet algorithm;
-fewest switches algorithms -Langevin thermostat Interfaces -TURBOMOLE (CIS, TD-DFT, RI-CC2, ADC(2))
-GAUSSIAN (CIS, TD-DFT) -GAMESS (US) (CIS TD-DFT) -Q-CHEM (in progress) -Molpro (in progress)
Initial conditions -Wigner distribution -ground state dynamics enviroment effects -Langevin dynamics
-effective fragment potential (interface with Gamess-US & Q-CHEM) in process Output and analysis
-Statistical analysis of results -transition density analysis tools.
-
Source code availability:
Here
-
Package Website:
Here
-
References:
Likai Du; Zhenggang Lan
"An On-the-Fly Surface-Hopping Program JADE for Nonadiabatic Molecular Dynamics of Polyatomic Systems: Implementation and Applications"
J. Chem. Theory Comput., 2015, 11, 1360.
link
-
Brief description:
A comprehensive library of NA/QD and chemical modeling/simulation tools. Can be used for
methodology development/prototyping and for practical simulations.
-
Source code availability:
Here
-
Package Website:
Here
-
References:
Akimov, A. V. "Libra: An open-Source 'methodology discovery' library for quantum and classical dynamics simulations"
J. Comput. Chem. 2016 37, 1626-1649
link
-
Brief description:
A package for Newtonian dynamics close to the crossing seam.
Feratures
Surface hopping
NX is a general-purpose program package for excited-state molecular dynamics, including nonadiabatic methods (Trajectory Surface Hopping).
Spectrum simulations
NX can be used to simulate absorption and emission spectra with the nuclear ensemble approach.
Modularity
NX modular development allows it to be easily linked to any quantum chemistry package that can provide energy gradients
and nonadiabatic couplings.
-
Source code availability:
Upon registration
-
Package Website:
Here
-
References:
M. Barbatti, M. Ruckenbauer, F. Plasser, J. Pittner, G. Granucci, M. Persico, H. Lischka,
WIREs: Comp. Mol. Sci. 4, 26 (2014).
link
M. Barbatti, G. Granucci, M. Persico, M. Ruckenbauer, M. Vazdar, M. Eckert-Maksic and H. Lischka,
J.Photochem. Photobio. A 190, 288 (2007).
link
-
Brief description:
An application-oriented toolbox for NA-MD simulations. Features: solvation in excited states,
semiempirical methods, large systems.
-
Source code availability:
??
-
Package Website:
None
-
References:
Sifain, A.E.; Bjorgaard, J.A.; Nelson, T.R.; Nebgen, B.T.; White, A.J.; Gifford, B.J.; Gao, D.W.;
Prezhdo, O.V.; Fernandez-Alberti, S.; Roitberg, A.E.; Tretiak, S. "Photoexcited Nonadiabatic Dynamics
of Solvated Push-Pull pi-Conjugated Oligomers with the NEXMD Software."
link
-
Brief description:
The PYXAID program (PYthon eXtension for Ab Initio Dynamics) is an open source,
flexible, and computationally efficient implementation of the NA-MD methodology in the framework of Kohn-Sham
(KS) density functional theory (DFT). It implements a number of basic and more advanced functionalities,
including fewest-switches surface hopping (FSSH), decoherence-induced surface hopping (DISH), multielectron adiabatic
representation of the time-dependent KS (TD-KS) equations, and explicit field-matter interactions. The classical path
approximation (CPA) achieves additional and considerable computational savings. The package is interfaced with the
Quantum Espresso (QE) distribution, which is used as an efficient driver for ab initio adiabatic electronic structure and MD
calculations. Particular attention is dedicated to stability, efficiency, and accuracy of solutions to the TD-KS equations in
the adiabatic representation.
-
Source code availability:
The original version
The MPI-enabled version
-
Package Website:
Here
-
References:
Akimov A. V.; Prezhdo O. V.
"The PYXAID program for non-adiabatic molecular dynamics in condensed matter systems"
J. Comp. Theory Comput. 2013, 9, 4959
link
Akimov A. V.; Prezhdo O. V.
"Advanced capabilities of the PYXAID program: Integration schemes, decoherence effects, multiexcitonic states, and field-matter interaction"
J. Chem. Theory Comput. 2014, 10, 789
link
-
Brief description:
Quatum Trajectories - Electronic Structure code of the Garashchuk lab.
It accounts for quantum effects of nuclei.
-
Source code availability:
The original version
Forked repo
-
Package Website:
None
-
References:
Garashchuk, S.; Jakowski, J.; Wang, L.; Sumpter, B. G.
Quantum Trajectory-Electronic Structure Approach for Exploring Nuclear Effects in the Dynamics of Nanomaterials.
J. Chem. Theory Comput. 2013, 9, 5221–5235.
link
Wang, L.; Jakowski, J.; Garashchuk, S.
Adsorption of a Hydrogen Atom on a Graphene Flake Examined with Quantum Trajectory/Electronic Structure Dynamics.
J. Phys. Chem. C 2014, 118, 16175–16187.
link
-
Brief description:
Tensor-Train Split Operator Fourier Transform method. Set of scripts to run fully-quantum dynamics with
many degrees of freedom.
-
Source code availability:
The original version
Forked repo
-
Package Website:
None
-
References:
Greene, S. M.; Batista, V. S.
"Tensor-Train Split-Operator Fourier Transform (TT-SOFT) Method: Multidimensional Nonadiabatic Quantum Dynamics."
J. Chem. Theory Comput. 2017, 13, 4034-4042
link