Related papers: Convergent recursive O(N) calculations for ab init…
Metric embedding is a powerful tool used extensively in mathematics and computer science. We devise a new method of using metric embeddings recursively, which turns out to be particularly effective in $\ell_p$ spaces, $p>2$, yielding…
The solution of linear non-autonomous ordinary differential equation systems (also known as the time-ordered exponential) is a computationally challenging problem arising in a variety of applications. In this work, we present and study a…
We reformulate the O(N) sigma model as a loop model whose configurations are the all-order strong coupling graphs of the original model. The loop configurations are represented by a pointer list in the computer and a Monte Carlo update…
An explicit second-order numerical method to integrate the isokinetic equations of motion is derived by fitting circular arcs through every three consecutive points of the discretized trajectory, so that the tangent and the curvature…
A recent tight-binding scheme provides a method for extending the results of first principles calculations to regimes involving $10^2 - 10^3$ atoms in a unit cell. The method uses an analytic set of two-center, non-orthogonal tight-binding…
Polynomial filtering can provide a highly effective means of computing all eigenvalues of a real symmetric (or complex Hermitian) matrix that are located in a given interval, anywhere in the spectrum. This paper describes a technique for…
For the Hermitian inexact Rayleigh quotient iteration (RQI), the author has established new local general convergence results, independent of iterative solvers for inner linear systems. The theory shows that the method locally converges…
The Liouville-Lanczos approach to linear-response time-dependent density-functional theory is generalized so as to encompass electron energy-loss and inelastic X-ray scattering spectroscopies in periodic solids. The computation of virtual…
A key challenge for soft materials design and coarse-graining simulations is determining interaction potentials between components that give rise to desired condensed-phase structures. In theory, the Ornstein-Zernike equation provides an…
We propose an efficient ab initio framework to compute the Gibbs energy of the transition state in vacancy-mediated diffusion including the relevant thermal excitations at density-functional-theory level. With the aid of a bespoke…
We consider the O(n) loop model on tetravalent maps and show how to rephrase it into a model of bipartite maps without loops. This follows from a combinatorial decomposition that consists in cutting the O(n) model configurations along their…
Compressed sensing is an image reconstruction technique to achieve high-quality results from limited amount of data. In order to achieve this, it utilizes prior knowledge about the samples that shall be reconstructed. Focusing on image…
Witten- Helffer-Sj\"ostrand theory is a considerable addition to the De Rham- Hodge theory for Riemannian manifolds and can serve as a general tool to prove results about comparison of numerical invariants associated to compact manifolds…
We introduce the notion of $\mathcal{N}=1$ abstract super loop equations, and provide two equivalent ways of solving them. The first approach is a recursive formalism that can be thought of as a supersymmetric generalization of the…
The goal of this paper is to relate the capacitance matrix formalism to the tight-binding approximation. By doing so, we open the way to the use of mathematical techniques and tools from condensed matter theory in the mathematical and…
While the success of density functional theory (DFT) has led to its use in a wide variety of fields such as physics, chemistry, materials science and biochemistry, it has long been recognised that conventional methods are very inefficient…
This revisit gives a survey on the analytical methods for the inverse exponential Radon transform which has been investigated in the past three decades from both mathematical interests and medical applications such as nuclear medicine…
In this study, we introduce a novel implementation of density functional theory integrated with single-site dynamical mean-field theory to investigate the complex properties of strongly correlated materials. This comprehensive…
We incorporate realistic pair potential energies directly into a non-linear least-square fit of diffraction data to quantitatively compare structure models with experiment for the Ni-rich $d$(AlNiCo) quasicrystal. The initial structure…
The recursion and path-integral methods are applied to analytically study the electronic structure of a neutral $C_{60}$ molecule. We employ a tight-binding Hamiltonian which considers both the $s$ and $p$ valence electrons of carbon. From…