Related papers: A Hierarchical O(N) Force Calculation Algorithm
We give an explicit algorithm and source code for computing optimal weights for combining a large number N of alphas. This algorithm does not cost O(N^3) or even O(N^2) operations but is much cheaper, in fact, the number of required…
This work presents an elegant formalism to model the evolution of the full two rigid body problem. The equations of motion, given in a Cartesian coordinate system, are expressed in terms of spherical harmonics and Wigner D-matrices. The…
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…
Recently developed chiral nucleon-nucleon (NN) forces at next-to-leading order (NLO) that describe NN phase shifts up to about 100 MeV fairly well have been applied to 3N and 4N systems. Faddeev-Yakubovsky equations have been solved…
Soft materials (e.g., enveloped viruses, liposomes, membranes and supercooled liquids) simultaneously deform or display collective behaviors, while undergoing atomic scale vibrations and collisions. While the multiple space-time character…
We present an algorithm that, with high probability, generates a random spanning tree from an edge-weighted undirected graph in $\tilde{O}(n^{4/3}m^{1/2}+n^{2})$ time (The $\tilde{O}(\cdot)$ notation hides $\operatorname{polylog}(n)$…
A consequent approach is proposed to construct symplectic force-gradient algorithms of arbitrarily high orders in the time step for precise integration of motion in classical and quantum mechanics simulations. Within this approach the basic…
We optimize the nucleon-nucleon interaction from chiral effective field theory at next-to-next- to-leading order. The resulting new chiral force NNLOopt yields \chi^2 \approx 1 per degree of freedom for laboratory energies below…
The tree method is a widely implemented algorithm for collisionless $N$-body simulations in astrophysics well suited for GPU(s). Adopting hierarchical time stepping can accelerate $N$-body simulations; however, it is infrequently…
N-body codes to perform simulations of the origin and evolution of the Large Scale Structure of the Universe have improved significantly over the past decade both in terms of the resolution achieved and of reduction of the CPU time.…
With the widespread use of self-consistent field methods, including Hartree-Fock and Density Functional Theory, the implications of accelerating these methods are immense. To this end, we develop a tensor hypercontraction construction with…
We present tests of comparison between our versions of the Fast Multipole Algorithm (FMA) and ``classic'' tree-code to evaluate gravitational forces in particle systems. We have optimized the Greengard's original version of FMA allowing for…
Optical force responses underpin nanophotonic actuator design, which requires a large number of force simulations to optimize structures. Commonly used computation methods, such as the finite-difference time-domain (FDTD) method, are…
The quantum query complexity of Boolean matrix multiplication is typically studied as a function of the matrix dimension, n, as well as the number of 1s in the output, \ell. We prove an upper bound of O (n\sqrt{\ell}) for all values of…
The nuclear force acting between protons and neutrons is studied in the Monte Carlo simulations of the fundamental theory of the strong interaction, the quantum chromodynamics defined on the hypercubic space-time lattice. After a brief…
In the simulation of biological molecules, it is customary to impose constraints on the fastest degrees of freedom to increase the time step. The evaluation of the involved constraint forces must be performed in an efficient manner, for…
This paper describes a novel and fast, simple and robust algorithm with O(N) expected complexity which enables to decrease run time needed to find the maximum distance of two points in E2. It can be easily modified for the E3 case 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…
Linear response theory has found many applications in statistical physics. One of these is to compute minimal-work protocols that drive nonequilibrium systems between different thermodynamic states, which are useful for designing engineered…
The {\em maximum cardinality} and {\em maximum weight matching} problems can be solved in time $\tilde{O}(m\sqrt{n})$, a bound that has resisted improvement despite decades of research. (Here $m$ and $n$ are the number of edges and…