相关论文: Two center multipole expansion method: application…
The method of the large mass expansion (LME) is investigated for selfenergy and vertex functions in two-loop order. It has the technical advantage that in many cases the expansion coefficients can be expressed analytically. As long as only…
The method to calculate the grand partition function of a particle system, in which constituents interact with each other via potential, that include repulsive and attractive components, is proposed. The cell model, which was introduced to…
Various procedures for expressing the multipolar expansion of the electromagnetic field are considered with application to the calculation of the radiated power. Some results from literature are discussed and perspective of developing the…
Computational multi-scale methods capitalize on a large time-scale separation to efficiently simulate slow dynamics over long time intervals. For stochastic systems, one often aims at resolving the statistics of the slowest dynamics. This…
We present second-order molecular cluster perturbation theory (MCPT(2)), a linear scaling methodology to calculate arbitrarily large systems with explicit calculation of individual wavefunctions in a coupled-cluster framework. This new…
The linked cell list algorithm is an essential part of molecular simulation software, both molecular dynamics and Monte Carlo. Though it scales linearly with the number of particles, there has been a constant interest in increasing its…
Multiple time-scale algorithms exploit the natural separation of time-scales in chemical systems to greatly accelerate the efficiency of molecular dynamics simulations. Although the utility of these methods in systems where the interactions…
We propose a new method for calculating total energies of systems of interacting electrons, which requires little more computational resources than standard density-functional theories. The total energy is calculated within the framework of…
We change a previous time-stepping algorithm for solving a multi-scale Vlasov-Poisson system within a Particle-In-Cell method, in order to do accurate long time simulations. As an exponential integrator, the new scheme allows to use large…
High-energy antinucleus-nucleus collisions are studied in the extended multi-chain model. The event probability of inclusive process is calculated by means of the operator matrix in the moment space. Analytic forms for single-particle…
An accurate distribution network model is crucial for monitoring, state estimation and energy management. However, existing data-driven methods often struggle with scalability or impose a heavy computational burden on large distribution…
The goal of this paper is to describe the various kinetic equations which arise from scaling limits of interacting particle systems. We provide a formalism which allows us to determine the kinetic equation for a given interaction potential…
We present an extension of the multiparticle collision dynamics method for flows with complex interfaces, including supramolecular near-contact interactions mimicking the effect of surfactants. The new method is demonstrated for the case of…
We discuss the problem of partitioning a macroscopic system into a collection of independent subsystems. The partitioning of a system into replica-like subsystems is nowadays a subject of major interest in several field of theoretical and…
We propose a general multiscale approach for the mechanical behavior of three-dimensional networks of macromolecules undergoing strain-induced unfolding. Starting from a (statistically based) energetic analysis of the macromolecule…
A fast stochastic method for calculating the 2nd order M{\o}ller-Plesset (MP2) correction to the correlation energy of large systems of electrons is presented. The approach is based on reducing the exact summation over occupied and…
To address increasing compute demand from recent multi-model workloads with heavy models like large language models, we propose to deploy heterogeneous chiplet-based multi-chip module (MCM)-based accelerators. We develop an advanced…
In past decades, enormous effort has been expended to develop algorithms and even to construct special-purpose computers in order to efficiently evaluate total energies and forces for long-range-interacting particle systems, with the…
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,…
A model of multicellular systems with several types of cells is developed from the phase field model. The model is presented as a set of partial differential equations of the field variables, each of which expresses the shape of one cell.…