Related papers: Fast method for force computations in electronic s…
This chapter concerns with the recent development of a new DFT methodology for accurate, reliable prediction of many-electron systems. Background, need for such a scheme, major difficulties encountered, as well as their potential remedies…
The ground state energy of a system of electrons and nuclei is proven to be a variational functional of the conditional electronic density $n_R(\mathbf{r})$, the nuclear wavefunction $\chi(R)$ and an induced vector potential $A_{\mu}(R)$…
This paper presents a novel and efficient approach for the computation of energy eigenvalues in quantum semiconductor heterostructures. Accurate determination of the electronic states in these heterostructures is crucial for understanding…
Cosmological perturbation theory is a powerful tool to predict the statistics of large-scale structure in the weakly non-linear regime, but even at 1-loop order it results in computationally expensive mode-coupling integrals. Here we…
Using the Wentzel-Kramers-Brillouin method, we derive a modified form of the Thomas-Fermi approximation to electron density. This new result enables us to calculate the details of the self-consistent ion cores, as well as the ionization…
A novel reduced-scaling, general-order coupled-cluster approach is formulated by exploiting hierarchical representations of many-body tensors, combined with the recently suggested formalism of scale-adaptive tensor algebra. Inspired by the…
Self-gravitational force calculation for infinitesimally thin disks is important for studies on the evolution of galactic and protoplanetary disks. Although high-order methods have been developed for hydrodynamic and magneto-hydrodynamic…
Considering recent advancements and successes in the development of efficient quantum algorithms for electronic structure calculations --- alongside impressive results using machine learning techniques for computation --- hybridizing…
We show that electron-ion structure factors in fluid metallic systems can be well understood from an application of linear response in the electron system, combined with hard-sphere like correlation for the ionic component. In particular,…
We introduce a fast Fourier spectral method to compute linearized collision operators of the Boltzmann equation for variable hard-sphere gases. While the state-of-the-art method provides a computational cost O(MN^4 log N), with N being the…
Highly accurate experimental structure factors of silicon are available in the literature, and these provide the ideal test for any \emph{ab initio} method for the construction of the all-electron charge density. In a recent paper [J. R.…
Here we describe an approach for simulating electronic structure on quantum computers with significantly lower asymptotic complexity than prior work. The approach uses a real-space first-quantised representation of the molecular Hamiltonian…
The bottleneck of micromagnetic simulations is the computation of the long-ranged magnetostatic fields. This can be tackled on regular N-node grids with Fast Fourier Transforms in time N logN, whereas the geometrically more versatile finite…
Tensor cores, along with tensor processing units, represent a new form of hardware acceleration specifically designed for deep neural network calculations in artificial intelligence applications. Tensor cores provide extraordinary…
The reduced-density-matrix method is an promising candidate for the next generation electronic structure calculation method; it is equivalent to solve the Schr\"odinger equation for the ground state. The number of variables is the same as a…
A myriad of phenomena in materials science and chemistry rely on quantum-level simulations of the electronic structure in matter. While moving to larger length and time scales has been a pressing issue for decades, such large-scale…
The methods which are actively used for electronic structure calculations of low-lying states of heavy- and superheavy-element compounds are briefly described. The advantages and disadvantages of calculations with the Dirac-Coulomb-Breit…
We present a detailed comparison between ONETEP, our linear-scaling density functional method, and the conventional pseudopotential plane wave approach in order to demonstrate its high accuracy. Further comparison with all-electron…
Two schemes are proposed to compute the nonlinear electro-optic (EO) tensor for the first time. In the first scheme, we compute the linear EO tensor of the structure under a finite electric field, while we compute the refractive index of…
The fast marching algorithm computes an approximate solution to the eikonal equation in O(N log N) time, where the factor log N is due to the administration of a priority queue. Recently, Yatziv, Bartesaghi and Sapiro have suggested to use…