相关论文: Reciprocity Theorems for Ab Initio Force Calculati…
We show that the {\it ab initio} calculations of nuclear thermodynamics can be performed efficiently using lattice effective field theory. The simulations use a new approach called the pinhole trace algorithm to calculate thermodynamic…
The usual radiation self-force of a point charge is obtained in a mathematically exact way and it is pointed out to that this does not call forth that the spacetime motion of a point charge obeys the Lorentz--Abraham--Dirac equation.
Atomic force calculations within the variational and diffusion quantum Monte Carlo (VMC and DMC) methods are described. The advantages of calculating DMC forces with the "pure" rather than the "mixed" probability distribution are discussed.…
We propose a new theoretical method for the calculation of the interaction energy between macromolecular systems at large distances. The method provides a linear scaling of the computing time with the system size and is considered as an…
We consider the problem of how to determine the force laws in an amorphous system of interacting particles. Given the positions of the centers of mass of the constituent particles we propose a new algorithm to determine the inter-particle…
A method is presented for calculating binding energies and other properties of extended interacting systems using the projected density of transitions (PDoT) which is the probability distribution for transitions of different energies…
In the last years, chiral effective field theory has been successfully developed for and applied to systems with few nucleons. Here, I present a new approach for ab initio calculations of nuclei that combines these precise and systematic…
We have developed a new simulation algorithm for free-energy calculations. The method is a multidimensional extension of the replica-exchange method. While pairs of replicas with different temperatures are exchanged during the simulation in…
In order to find the equilibrium geometries of molecules and solids and to perform ab initio molecular dynamics, it is necessary to calculate the forces on the nuclei. We present a correlated sampling method to efficiently calculate…
We investigate asymmetric nuclear matter with two- and three-nucleon interactions based on chiral effective field theory, where three-body forces are fit only to light nuclei. Focusing on neutron-rich matter, we calculate the energy for…
We give a comprehensive presentation of methods for calculating the Casimir force to arbitrary accuracy, for any number of objects, arbitrary shapes, susceptibility functions, and separations. The technique is applicable to objects immersed…
The density-functional (DF) theory provides a simple method for calculating the properties of an interacting system under an external potential by associating it with a corresponding non-interacting system. Here, we find some relations in…
From the expression for the electromagnetic field in the neighborhood of a point charge we determine the rate of electromagnetic momentum flow, calculated using the Maxwell stress tensor, across a surface surrounding the charge. From that…
We develop a systematic approach to calculating the electrostatic force between point charges in an arbitrary geometry with arbitrary boundary conditions. When the boundary is present, the simple expression for the force acting on a charge…
By judicious use of extrapolations to the 1-particle basis set limit and $n$-particle calibration techniques, total atomization energies of molecules with up to four heavy atoms can be obtained with calibration accuracy (1 kJ/mol or better,…
Since general relativity is a consistent low energy effective field theory, it is possible to compute quantum corrections to classical forces. Here we compute a quantum correction to the gravitational potential between a pair of polarizable…
We present simple and stable formulas for computing power (including absorbed/radiated, scattered and extinction power) in current-based volume integral equation formulations. The proposed formulas are given in terms of vector-matrix-vector…
Density functional theory offers a very accurate way of computing materials properties from first principles. However, it is too expensive for modelling large-scale molecular systems whose properties are, in contrast, computed using…
We introduce an approach to exploit the existence of multiple levels of description of a physical system to radically accelerate the determination of thermodynamic quantities. We first give a proof of principle of the method using two…
The reciprocity principle is that, when an emitted wave gets scattered on an object, the scattering transition amplitude does not change if we interchange the source and the detector - in other words, if incoming waves are interchanged with…