Related papers: Occupied-orbital fast multipole method for efficie…
Fast multipole methods (FMM) were originally developed for accelerating $N$-body problems for particle-based methods. FMM is more than an $N$-body solver, however. Recent efforts to view the FMM as an elliptic Partial Differential Equation…
The Fast Multipole Method (FMM) reduces the computation of pairwise two-body interactions among $N$-particles to order $N$, whose computation cost should be of order $N^2$ by brute force. However, its implementation is somewhat complicated…
It has been shown that minimum free energy structure for RNAs and RNA-RNA interaction is often incorrect due to inaccuracies in the energy parameters and inherent limitations of the energy model. In contrast, ensemble based quantities such…
In this paper, we propose an algorithm for channel estimation, acquisition and tracking, for orthogonal frequency division multiplexing (OFDM) systems. The proposed algorithm is suitable for vehicular communications that encounter very high…
Orbital-free density functional theory as an extension of traditional Thomas-Fermi theory has attracted a lot of interest in the past decade because of developments in both more accurate kinetic energy functionals and highly efficient…
Chemical accuracy serves as an important metric for assessing the effectiveness of the numerical method in Kohn--Sham density functional theory. It is found that to achieve chemical accuracy, not only the Kohn--Sham wavefunctions but also…
Building upon the efficient implementation of hybrid density functionals (HDFs) for large-scale periodic systems within the framework of numerical atomic orbital bases using the localized resolution of identity (RI) technique, we have…
We derive a novel computational scheme for functional Renormalization Group (fRG) calculations for interacting fermions on 2D lattices. The scheme is based on the exchange parametrization fRG for the two-fermion interaction, with additional…
We introduce the fermionized time-dependent Hartree-Fock (fTDHF), a real-time quantum dynamics method for spin-1/2 Hamiltonians following their mapping to fermions via the Jordan-Wigner transformation. fTDHF is formally equivalent to exact…
This paper presents a robust carrier frequency offset(CFO) estimation algorithm suitable for fast varying multipath channels. The proposed algorithm estimates CFO both in time-domain and frequency-domain using two carefully designed…
Computational high-throughput virtual screening is essential for identifying redox-active molecules for sustainable applications such as electrochemical carbon capture. A primary challenge in this approach is the high computational cost…
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…
Fast multipole methods have O(N) complexity, are compute bound, and require very little synchronization, which makes them a favorable algorithm on next-generation supercomputers. Their most common application is to accelerate N-body…
The question of how density functional theory (DFT) compares with Hartree-Fock (HF) for the computation of momentum-space properties is addressed in relation to systems for which (near) exact Kohn-Sham (KS) and HF one-electron matrices are…
Polynomial approximations to the inverse of the fermion matrix are used to filter the dynamics of the upper energy scales in HMC simulations. The use of a multiple time-scale integration scheme allows the filtered pseudofermions to be…
We propose FMMformers, a class of efficient and flexible transformers inspired by the celebrated fast multipole method (FMM) for accelerating interacting particle simulation. FMM decomposes particle-particle interaction into near-field and…
Real-time analysis of bio-heat transfer is very beneficial in improving clinical outcomes of hyperthermia and thermal ablative treatments but challenging to achieve due to large computational costs. This paper presents a fast numerical…
We present an extensive review of the two-dimensional finite difference Hartree--Fock (FD HF) method, and present its implementation in the newest version of X2DHF, the FD HF program for atoms and diatomic molecules. The program was…
(Screened) hybrid functionals are being used more and more for solid-state calculations. Usually the fraction alpha of Hartree-Fock exchange is kept fixed during the calculation, however there is no single (universal) value for alpha which…
This paper presents a highly robust space-frequency block coded (SFBC) multiple-input multiple-output (MIMO) orthogonal frequency division multiplexing (OFDM) system. The proposed system is based on applying a short block length Walsh…