Features

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 non-adiabatic 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

Simulation of spectra 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.

Making life easy

User-friend input via nxinp program.
Management of multiple trajectories.
Outputs to graphical programs.
Tools for statistical analysis of results.

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 other quantum chemistry programs and to use analytical models as well.

Electronic structure Program DC-FSSH dynamics NEA spectra
MRCI, MCSCF (+MM) Columbus
XMS-CASPT2, CASSCF (+MM) Bagel
MCSCF Gamess
CASSCF Gaussian
(LR, RI) CC2, (SOS, RI) ADC(2) (+MM) Turbomole
(LR) TDA, TD(U)DFT, (U)CIS Gaussian
(LR) TDDFT Turbomole
(LR) LC-TD-DFTB DFTB+ √ (LC: coming soon)
DFT/MRCI DFTCI
Machine learning (KRR) MLatom Coming soon Coming soon
Built-in models Spin Boson H, 2D ConIn, 1D Collection

Version

The current NX version is 2.2 build 08.

What is new in this version:

  • TD-DFTB dynamics with DFTB+ included.
  • SPIN-BOSON Hamiltonian included.
  • Subotnik-Shenvi double arch model included.
  • Importance sampling.
  • Fragment analysis.
  • Random seed bug fixed.
  • Read geom and veloc from a list.
  • Hybrid options extended to ADC(2)
  • Bug fixed: randon velocities generation (NACT=5) was not working.
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