相关论文: Two center multipole expansion method: application…
The multipole expansion is a key tool in the study of light-matter interactions. All the information about the radiation of and coupling to electromagnetic fields of a given charge-density distribution is condensed into few numbers: The…
We derived a number of numerical methods to treat biomolecular systems with multiple time scales. Based on the splitting of the operators associated with the slow-varying and fast-varying forces, new multiple time-stepping (MTS) methods are…
Multi-energy systems have been leaping forward for its various benefits, e.g., energy conservation and emission reduction. Coupling components are capable of transmitting energy from one time scale system to another time scale system, so…
A transferable potential energy function for describing the interaction between water molecules is presented. The electrostatic interaction is described rigorously using a multipole expansion. Only one expansion center is used per molecule…
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…
We present an implementation of the fast multipole method for computing coulombic electrostatic and polarization forces from polarizable force-fields based on induced point dipole moments. We demonstrate the expected $O(N)$ scaling of that…
Many models in natural and social sciences are comprised of sets of inter-acting entities whose intensity of interaction decreases with distance. This often leads to structures of interest in these models composed of dense packs of…
Calculating free energy differences is a topic of substantial interest and has many applications including molecular docking and hydration, solvation, and binding free energies which is used in computational drug discovery. However, in…
We use the multipole technique to derive four equivalent expressions for the bipolar expansion of the inverse distance, valid in all the regions of configuration space. Using the first-order perturbation theory, we calculate the overlap…
Using the observed proportionality of CCSD(T) and MP2 correlation interaction energies [I. Grabowski, E. Fabiano, F. Della Sala, Phys. Chem. Chem. Phys. 15, 15485 (2013)] we propose a simple scaling procedure to compute accurate interaction…
Various properties of the general two-center two-electron integral over the explicitly correlated exponential function are analyzed for the potential use in high precision calculations for diatomic molecules. A compact one dimensional…
Simulating long-range interactions remains a significant challenge for molecular machine learning potentials due to the need to accurately capture interactions over large spatial regions. In this work, we introduce FieldMACE, an extension…
The multipole expansion is a powerful framework for analyzing how subwavelength-size objects scatter waves in optics or acoustics. The calculation of multipole moments traditionally uses the scatterer's center of mass as the reference…
We derive a general expression for the multipole expansion of the electro-magnetic interaction in relativistic heavy-ion collisions, which can be employed in higher-order dynamical calculations of Coulomb excitation. The interaction has…
We present the pseudo-particle multipole method (P2M2), a new method to handle multipole expansion in fast multipole method and treecode. This method uses a small number of pseudo-particles to express multipole expansion. With this method,…
Accurate representation of the molecular electrostatic potential, which is often expanded in distributed multipole moments, is crucial for an efficient evaluation of intermolecular interactions. Here we introduce a machine learning model…
Large molecular dynamics simulations (millions of atoms, tens of microseconds, thousands of processors) hit the strong scalability wall: simulation on twice as many processors does not take half the time. Inspired by large N-body space…
We describe a technique to analytically compute the multipole moments of a charge distribution confined to a planar triangle, which may be useful in solving the Laplace equation using the fast multipole boundary element method (FMBEM) and…
A new algorithm for Monte Carlo calculation of the double exchange model is studied. The algorithm is commonly applicable to wide classes of strongly correlated electron systems which involve itinerant electrons coupled with…
A method for computing the thermopower in interacting systems is proposed. This approach, which relies on Monte Carlo simulations, is illustrated first for a diatomic chain of hard-point elastically colliding particles and then in the case…