The implementation of multi-stage splitting integrators is essentially the same as the implementation of the familiar Strang/Verlet method. Therefore multi-stage formulas may be easily incorporated into software that now uses the Strang/Verlet integrator. We study in detail the two-parameter family of palindromic, three-stage splitting formulas and identify choices of parameters that may outperform the Strang/Verlet method. One of these choices leads to a method of effective order four suitable to integrate in time some partial differential equations. Other choices may be seen as perturbations of the Strang method that increase efficiency in molecular dynamics simulations and in Hybrid Monte Carlo sampling.MSS has been supported by projects...
Presented are a variety of modern practical techniques for the derivation of integration schemes tha...
We demonstrate how a multiplicative splitting method of order P can be used to construct an additive...
Accepted to publication in Confluentes Mathematici. Dedication : Cet article est dédié à la mémoire ...
The implementation of multi-stage splitting integrators is essentially the same as the implementatio...
We construct numerical integrators for Hamiltonian problems that may advantageously replace the stan...
[EN] We construct integrators to be used in Hamiltonian (or Hybrid) Monte Carlo sampling. The new in...
We construct integrators to be used in Hamiltonian (or Hybrid) Monte Carlo sampling. The new integra...
Modified Hamiltonian Monte Carlo (MHMC) methods combine the ideas behind two popular sampling approa...
The modified Hamiltonian Monte Carlo (MHMC) methods, i.e., importance sampling methods that use modi...
We introduce a new Adaptive Integration Approach (AIA) to be used in a wide range of molecular simul...
Splitting schemes are numerical integrators for Hamiltonian problems that may advantageously replace...
For systems of the form $\dot q = M^{-1} p$, $\dot p = -Aq+f(q)$, common in many applications, we an...
In an analogy from symmetric ordinary differential equation numerical integrators, we derive a three...
We construct numerical integrators for Hamiltonian problems that may advan-tageously replace the sta...
Efficient sampling is the key to success of molecular simulation of complex physical systems. Still,...
Presented are a variety of modern practical techniques for the derivation of integration schemes tha...
We demonstrate how a multiplicative splitting method of order P can be used to construct an additive...
Accepted to publication in Confluentes Mathematici. Dedication : Cet article est dédié à la mémoire ...
The implementation of multi-stage splitting integrators is essentially the same as the implementatio...
We construct numerical integrators for Hamiltonian problems that may advantageously replace the stan...
[EN] We construct integrators to be used in Hamiltonian (or Hybrid) Monte Carlo sampling. The new in...
We construct integrators to be used in Hamiltonian (or Hybrid) Monte Carlo sampling. The new integra...
Modified Hamiltonian Monte Carlo (MHMC) methods combine the ideas behind two popular sampling approa...
The modified Hamiltonian Monte Carlo (MHMC) methods, i.e., importance sampling methods that use modi...
We introduce a new Adaptive Integration Approach (AIA) to be used in a wide range of molecular simul...
Splitting schemes are numerical integrators for Hamiltonian problems that may advantageously replace...
For systems of the form $\dot q = M^{-1} p$, $\dot p = -Aq+f(q)$, common in many applications, we an...
In an analogy from symmetric ordinary differential equation numerical integrators, we derive a three...
We construct numerical integrators for Hamiltonian problems that may advan-tageously replace the sta...
Efficient sampling is the key to success of molecular simulation of complex physical systems. Still,...
Presented are a variety of modern practical techniques for the derivation of integration schemes tha...
We demonstrate how a multiplicative splitting method of order P can be used to construct an additive...
Accepted to publication in Confluentes Mathematici. Dedication : Cet article est dédié à la mémoire ...