Non-adiabatic excited-state molecular dynamics: Theory and applications for modeling photophysics in extended molecular materials
Optically active molecular materials, such as organic conjugated polymers and biological
systems, are characterized by strong coupling between electronic and vibrational degrees of …
systems, are characterized by strong coupling between electronic and vibrational degrees of …
NEXMD software package for nonadiabatic excited state molecular dynamics simulations
We present a versatile new code released for open community use, the nonadiabatic excited
state molecular dynamics (NEXMD) package. This software aims to simulate nonadiabatic …
state molecular dynamics (NEXMD) package. This software aims to simulate nonadiabatic …
Open-source multi-GPU-accelerated QM/MM simulations with AMBER and QUICK
VWD Cruzeiro, M Manathunga… - Journal of Chemical …, 2021 - ACS Publications
The quantum mechanics/molecular mechanics (QM/MM) approach is an essential and well-
established tool in computational chemistry that has been widely applied in a myriad of …
established tool in computational chemistry that has been widely applied in a myriad of …
Extended Lagrangian Born–Oppenheimer molecular dynamics: from density functional theory to charge relaxation models
AMN Niklasson - The European Physical Journal B, 2021 - Springer
We present a review of extended Lagrangian Born–Oppenheimer molecular dynamics and
its most recent development. The molecular dynamics framework is first derived for general …
its most recent development. The molecular dynamics framework is first derived for general …
[HTML][HTML] Extended Lagrangian Born–Oppenheimer molecular dynamics using a Krylov subspace approximation
A Niklasson - The Journal of Chemical Physics, 2020 - pubs.aip.org
It is shown how the electronic equations of motion in extended Lagrangian Born–
Oppenheimer molecular dynamics simulations [AMN Niklasson, Phys. Rev. Lett. 100 …
Oppenheimer molecular dynamics simulations [AMN Niklasson, Phys. Rev. Lett. 100 …
Semi-empirical shadow molecular dynamics: A pytorch implementation
Extended Lagrangian Born–Oppenheimer molecular dynamics (XL-BOMD) in its most
recent shadow potential energy version has been implemented in the semiempirical …
recent shadow potential energy version has been implemented in the semiempirical …
[HTML][HTML] Extended Lagrangian Born–Oppenheimer molecular dynamics for orbital-free density-functional theory and polarizable charge equilibration models
A Niklasson - The Journal of Chemical Physics, 2021 - pubs.aip.org
Extended Lagrangian Born–Oppenheimer molecular dynamics (XL-BOMD)[AMN Niklasson,
Phys. Rev. Lett. 100, 123004 (2008)] is formulated for orbital-free Hohenberg–Kohn density …
Phys. Rev. Lett. 100, 123004 (2008)] is formulated for orbital-free Hohenberg–Kohn density …
Density-matrix based extended Lagrangian Born–Oppenheimer molecular dynamics
AMN Niklasson - Journal of Chemical Theory and Computation, 2020 - ACS Publications
Extended Lagrangian Born–Oppenheimer molecular dynamics [Phys. Rev. Lett. 2008, 100,
123004] is presented for Hartree–Fock theory, where the extended electronic degrees of …
123004] is presented for Hartree–Fock theory, where the extended electronic degrees of …
Extended Lagrangian Born-Oppenheimer Molecular Dynamics with DFT+ U
Extended Lagrangian Born-Oppenheimer molecular dynamics (XL-BOMD)[Phys. Rev. Lett.
vol. 100, 123004 (2008)] is combined with Kohn-Sham density functional theory (DFT) using …
vol. 100, 123004 (2008)] is combined with Kohn-Sham density functional theory (DFT) using …
Spin-Polarized Extended Lagrangian Born-Oppenheimer Molecular Dynamics
We present a generalization of Extended Lagrangian Born-Oppenheimer molecular
dynamics [Phys. Rev. Lett. vol. 100, 123004 (2008); Eur. Phys. J. B vol. 94, 164 (2021)] that …
dynamics [Phys. Rev. Lett. vol. 100, 123004 (2008); Eur. Phys. J. B vol. 94, 164 (2021)] that …