Related papers: Occupied-orbital fast multipole method for efficie…
We develop a stochastic formulation of the optimally-tuned range-separated hybrid density functional theory which enables significant reduction of the computational effort and scaling of the non-local exchange operator at the price of…
Bayesian inference for models with intractable likelihoods, such as Markov random fields, poses a fundamental computational challenge due to the tradeoff between inferential accuracy and computational cost. Various MCMC methods have been…
In dislocation dynamics (DD) simulations, the most computationally intensive step is the evaluation of the elastic interaction forces among dislocation ensembles. Because the pair-wise interaction between dislocations is long-range, this…
In this work we present a variant of the fast multipole method (FMM) for efficiently evaluating standard layer potentials on geometries with complex coordinates in two and three dimensions. The complex scaled boundary integral method for…
This paper presents a matrix-free approach for implementing the shifted boundary method (SBM) in finite element analysis. The SBM is a versatile technique for solving partial differential equations on complex geometries by shifting boundary…
The long-range magnetic field is the most time-consuming part in micromagnetic simulations. Improvements both on a numerical and computational basis can relief problems related to this bottleneck. This work presents an efficient…
Here, we report orbital-free density-functional theory (OF DFT) molecular dynamics simulations of the displacement cascade in aluminum. The electronic effect is our main concern. The displacement threshold energies are calculated using OF…
Exact exchange contributions are known to crucially affect electronic states, which in turn govern covalent bond formation and breaking in chemical species. Empirically averaging the exact exchange admixture over compositional degrees of…
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…
We present a machine learning (ML) method for predicting electronic structure correlation energies using Hartree-Fock input.The total correlation energy is expressed in terms of individual and pair contributions from occupied molecular…
This paper introduces a parallel directional fast multipole method (FMM) for solving N-body problems with highly oscillatory kernels, with a focus on the Helmholtz kernel in three dimensions. This class of oscillatory kernels requires a…
Charge transport in two zinc metal-organic frameworks (MOFs) has been investigated using periodic semiempirical molecular orbital calculations with the AM1* Hamiltonian. Restricted Hartree-Fock calculations underestimate the band gap…
Many-electron systems at substantial finite temperatures and densities present a major challenge to density functional theory. Very little is known about the free-energy behavior over the temperature range of interest, for example, in the…
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…
Accurate absolute binding free energy (ABFE) calculations can reduce the time and cost of identifying drug candidates from a diverse pool of molecules that may have been overlooked experimentally. These calculations typically employ…
We demonstrate a new, hybrid symbolic-numerical method for the automatic synthesis of all families of translation operators required for the execution of the Fast Multipole Method (FMM). Our method is applicable in any dimensionality and to…
Correlated electron materials, such as superconductors and magnetic materials, are regarded as fascinating targets in quantum computing. However, the quantitative resources, specifically the number of quantum gates and qubits, required to…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
The Frenkel exciton Hamiltonian is at the heart of many simulations of excitation energy transfer in molecular aggregates. It separates the aggregate into Coulomb-coupled monomers. Here it is shown that the respective parameters, i.e.…
An efficient approach to calculate approximate pure-state and transition reduced density matrices in the framework of the multireference relativistic Fock-space coupled cluster (FS CC) theory is proposed. The method is based on the…