Related papers: Reciprocity Theorems for Ab Initio Force Calculati…
We compute the nonconservative electric dipole forces between two atoms, one of which is initially excited. These forces derive from the time variation of the longitudinal electromagnetic momentum. In contrast to the conservative…
A new molecular dynamics model in which the point charges on atomic sites are allowed to fluctuate in response to the environment is developed and applied to water. The idea for treating charges as variables is based on the concept of…
As ab-initio calculations of atomic nuclei enter the A=40-100 mass range, a great challenge is how to approach the vast majority of open-shell (degenerate) isotopes. We add realistic three-nucleon interactions to the state of the art…
We introduce a direct Boltzmann inversion method to infer the interaction potential in particle systems using as input particle configurations generated at an arbitrary state point of the system. Unlike iterative Boltzmann inversion, the…
Atom interferometry is a rapidly advancing field and this Letter proposes an experiment based on existing technology that can search for new short distance forces. With current technology it is possible to improve the sensitivity by up to a…
We discuss the feasibility of the embedded cluster approach for it ab-initio calculations of charge exchange between ions and a LiF surface. We show that the discrete density of valence states in embedded clusters converges towards the…
In this paper, an alternative method to range-separated linear-response time-dependent density-functional theory and perturbation theory is proposed to improve the estimation of the energies of a physical system from the energies of a…
Calculating relative free energies is a topic of substantial interest and has many applications including solvation and binding free energies, which are used in computational drug discovery. However, there remain the challenges of accuracy,…
Background forces are linear long-range interactions of the cantilever body with its surroundings that must be compensated for in order to reveal tip-surface force, the quantity of interest for determining material properties in atomic…
The discrete energy-eigenvalues of two nucleons interacting with a finite-range nuclear force and confined to a harmonic potential are used to numerically reconstruct the free-space scattering phase shifts. The extracted phase shifts are…
A modification of the Adaptive Biasing Force method is introduced, in which the free energy is approximated by a sum of tensor products of one-dimensional functions. This enables to handle a larger number of reaction coordinates than the…
The interplay between the superradiant emission of a cloud of cold two-level atoms and the radiation pressure force is discussed. Using a microscopic model of coupled atomic dipoles driven by an external laser, the radiation field and the…
The electromagnetic self-force of a point charge moving arbitrarily on a rectilinear trajectory is calculated by averaging its retarded electric self-field over a sphere of infinitesimal radius centered on the charge's present position. The…
We present here the extended-object approach for the explanation and calculation of the self-force phenomenon. In this approach, one considers a charged extended object of a finite size $\epsilon$ that accelerates in a nontrivial manner,…
Ab initio quantum Monte Carlo (QMC) methods are state-of-the-art electronic structure calculations based on highly parallelizable stochastic frameworks for accurate solutions of the many-body Schr{\"o}dinger equation, suitable for modern…
We extend a recently introduced method for computing Casimir forces between arbitrarily--shaped metallic objects [M. T. H. Reid et al., Phys. Rev. Lett._103_ 040401 (2009)] to allow treatment of objects with arbitrary material properties,…
Free energies of molecules can be calculated by quantum computations or by normal mode classical calculations. However, the first can be computationally impractical for large molecules and the second is based on the assumption of harmonic…
Several research groups have recently reported {\em ab initio} calculations of the melting properties of metals based on density functional theory, but there have been unexpectedly large disagreements between results obtained by different…
Light, weakly coupled bosonic particles such as axions can mediate long range monopole-dipole interactions between matter and spins. We propose a new experimental method using atom interferometry to detect such a force on a freely falling…
We present a novel framework to decompose three-nucleon forces in a momentum space partial-wave basis. The new approach is computationally much more efficient than previous methods and opens the way to ab initio studies of few-nucleon…