Progress in the atomic-scale modeling of matter over the past decade has been tremendous. This progress has been brought about by improvements in methods for evaluating interatomic forces that work by either solving the electronic structure problem explicitly, or by computing accurate approximations of the solution and by the development of techniques that use the Born–Oppenheimer (BO) forces to move the atoms on the BO potential energy surface. As a consequence of these developments it is now possible to identify stable or metastable states, to sample configurations consistent with the appropriate thermodynamic ensemble, and to estimate the kinetics of reactions and phase transitions. All too often, however, progress is slowed down by the ...
peer reviewedMolecular dynamics (MD) simulations employing classical force fields constitute the cor...
A central goal of molecular simulations is to predict physical or chemical properties such that cost...
Abstract: The interpretation of physico-chemical observables in terms of atomic motions is one of th...
Progress in the atomic-scale modeling of matter over the past decade has been tremendous. This progr...
Progress in the atomic-scale modeling of matter over the past decade has been tremendous. This progr...
Progress in the atomic-scale modeling of matter over the past decade has been tremendous. This progr...
Progress in the atomic-scale modeling of matter over the past decade has been tremendous. This progr...
International audienceThe universal force field (UFF) is a broadly applicable classical force field ...
Recent developments in path integral methodology have significantly reduced the computational expens...
This thesis presents i-PI, a new path integral molecular dynamics code designed to capture nuclear q...
Significant improvements are presented for the molecular dynamics code ls1 mardyn — a linked cell-ba...
Density Functional Theory (DFT) has reshaped the field of computational chemistry over the past deca...
Atomistic simulations, such as molecular dynamics, are becoming more widely used in a variety of are...
Recent developments in path integral methodology have significantly reduced the computational expens...
The quality of atomistic simulations depends decisively on the accuracy of the underlying energy fun...
peer reviewedMolecular dynamics (MD) simulations employing classical force fields constitute the cor...
A central goal of molecular simulations is to predict physical or chemical properties such that cost...
Abstract: The interpretation of physico-chemical observables in terms of atomic motions is one of th...
Progress in the atomic-scale modeling of matter over the past decade has been tremendous. This progr...
Progress in the atomic-scale modeling of matter over the past decade has been tremendous. This progr...
Progress in the atomic-scale modeling of matter over the past decade has been tremendous. This progr...
Progress in the atomic-scale modeling of matter over the past decade has been tremendous. This progr...
International audienceThe universal force field (UFF) is a broadly applicable classical force field ...
Recent developments in path integral methodology have significantly reduced the computational expens...
This thesis presents i-PI, a new path integral molecular dynamics code designed to capture nuclear q...
Significant improvements are presented for the molecular dynamics code ls1 mardyn — a linked cell-ba...
Density Functional Theory (DFT) has reshaped the field of computational chemistry over the past deca...
Atomistic simulations, such as molecular dynamics, are becoming more widely used in a variety of are...
Recent developments in path integral methodology have significantly reduced the computational expens...
The quality of atomistic simulations depends decisively on the accuracy of the underlying energy fun...
peer reviewedMolecular dynamics (MD) simulations employing classical force fields constitute the cor...
A central goal of molecular simulations is to predict physical or chemical properties such that cost...
Abstract: The interpretation of physico-chemical observables in terms of atomic motions is one of th...