[图书][B] From quantum to classical molecular dynamics: reduced models and numerical analysis
C Lubich - 2008 - books.google.com
Quantum dynamics of molecules poses a variety of computational challenges that are
presently at the forefront of research efforts in numerical analysis in a number of application …
presently at the forefront of research efforts in numerical analysis in a number of application …
[图书][B] A concise introduction to geometric numerical integration
Discover How Geometric Integrators Preserve the Main Qualitative Properties of Continuous
Dynamical Systems A Concise Introduction to Geometric Numerical Integration presents the …
Dynamical Systems A Concise Introduction to Geometric Numerical Integration presents the …
Splitting methods for differential equations
This overview is devoted to splitting methods, a class of numerical integrators intended for
differential equations that can be subdivided into different problems easier to solve than the …
differential equations that can be subdivided into different problems easier to solve than the …
Splitting and composition methods in the numerical integration of differential equations
We provide a comprehensive survey of splitting and composition methods for the numerical
integration of ordinary differential equations (ODEs). Splitting methods constitute an …
integration of ordinary differential equations (ODEs). Splitting methods constitute an …
Simulating electron dynamics of complex molecules with time-dependent complete active space configuration interaction
Time-dependent electronic structure methods are growing in popularity as tools for modeling
ultrafast and/or nonlinear processes, for computing spectra, and as the electronic structure …
ultrafast and/or nonlinear processes, for computing spectra, and as the electronic structure …
Effective approximation for the semiclassical Schrödinger equation
The computation of the semiclassical Schrödinger equation presents major challenges
because of the presence of a small parameter. Assuming periodic boundary conditions, the …
because of the presence of a small parameter. Assuming periodic boundary conditions, the …
Accurate time propagation for the Schrödinger equation with an explicitly time-dependent Hamiltonian
K Kormann, S Holmgren, HO Karlsson - The Journal of chemical …, 2008 - pubs.aip.org
Several different numerical propagation techniques for explicitly time-dependent
Hamiltonians are discussed and compared, with the focus on models of pump-probe …
Hamiltonians are discussed and compared, with the focus on models of pump-probe …
Calculation and conservation of probability and energy in the numerical solution of the Schrödinger equation with the finite-difference time-domain method
F Bekmambetova, P Triverio - IEEE Transactions on Microwave …, 2023 - ieeexplore.ieee.org
The finite-difference time-domain (FDTD) method is a widely used numerical technique for
solving Maxwell's equations. FDTD has also been applied to numerically solve the …
solving Maxwell's equations. FDTD has also been applied to numerically solve the …
Splitting methods for the time-dependent Schrödinger equation
Cheap and easy to implement fourth-order methods for the Schrödinger equation with time-
dependent Hamiltonians are introduced. The methods require evaluations of exponentials of …
dependent Hamiltonians are introduced. The methods require evaluations of exponentials of …
[HTML][HTML] An accurate, non-empirical method for incorporating decoherence into Ehrenfest dynamics
MP Esch, BG Levine - The Journal of Chemical Physics, 2021 - pubs.aip.org
In mixed quantum-classical nonadiabatic molecular dynamics methods, the anchoring of the
electronic wave function to a single nuclear geometry results in both quantitative and …
electronic wave function to a single nuclear geometry results in both quantitative and …