Newton-X main features
Nonadiabatic dynamics
Dynamics on multiple Born-Oppenheimer surfaces using the fewest-switches surface hopping approach at MRCI, TDDFT, and several other quantum chemistry levels.
Direct (on-the-fly) dynamics
Energies, gradients, and nonadiabatic couplings are computed at each time step calling third-party quantum chemistry code. It is not necessary to have pre-computed potential energy surfaces.
Absorption, emission, and photoelectron spectrum
Spectrum simulations with the nuclear ensemble method.
Initial conditions
NX has algorithms to generate initial conditions for dynamics using harmonic oscillator Wigner distribution, random velocities, and other methods.
Nonadiabatic couplings
Calculation of nonadiabatic couplings via wavefunction overlaps is available for different quantum chemical levels, including ADC(2) and TDDFT.
Nonadiabatic couplings based on energy gaps (TD-BA) can be computed for all methods.
Making life easy
User-friend input via nxinp program.
Management of multiple trajectories.
Outputs to graphical programs.
Tools for statistical analysis of results.
Documented templates for coding new interfaces.
Interfaces
NX is interfaced with several quantum-chemistry packages, including COLUMBUS, TURBOMOLE, DFTB, GAUSSIAN, and others. QM/MM surface-hopping dynamics simulations using TURBOMOLE or COLUMBUS for the QM part and TINKER for the MM part is available.
Newton-X also contains a collection of analytical Hamiltonians (Spin-Boson, Tully models, and others), which allow simulating dynamics even without a third-party code.
NX can be easily extended to interface with other quantum chemistry programs and to use analytical models as well.
The table with ID 4 not exists.Version
The current NX version is 2.4 build 06.
What is new in this version:
- Surface hopping on complex-valued surfaces (CS-FSSH)
- Time-dependent Baeck-An couplings (TD-BA)
- PYSOC interface to run phosphorescence spectra with TDDFT (GAUSSIAN)
- MLATOM interface updated to work with MLATOM 2
- Templates for building new interfaces
- Analytical CS-FSSH models added
- “Quick input” option for dynamics
- Overlap-driven decoherence corrections
- Support to different Gaussian versions