相关论文: Direct evaluation of overlap integrals between Sla…
We review a surprising correspondence between certain two-dimensional integrable models and the spectral theory of ordinary differential equations. Particular emphasis is given to the relevance of this correspondence to certain problems in…
The fast Fourier transform (FFT) based matrix-free ansatz interpolatory approximations of periodic functions are fundamental for efficient realization in several applications.In this work we design, analyze, and implement similar…
In first-principles calculations, hybrid functional is often used to improve accuracy from local exchange correlation functionals. A drawback is that evaluating the hybrid functional needs significantly more computing effort. When…
The electronic wavefunctions of an atom or molecule are affected by its interactions with its environment. These interactions dictate electronic and optical processes at interfaces, and is especially relevant in the case of thin film…
We investigate the behaviour of two recent methods for the computation of preliminary orbits. These methods are based on the conservation laws of Kepler's problem, and enable the linkage of very short arcs of optical observations even when…
This paper studies numerical integration over the unit sphere $ \mathbb{S}^2 \subset \mathbb{R}^{3} $ by using spherical $t$-design, which is an equal positive weights quadrature rule with polynomial precision $t$. We investigate two kinds…
We present an implementation of range separated functionals utilizing the Slater-function on grids in real space in the projector augmented waves method. The screened Poisson equation is solved to evaluate the necessary screened exchange…
The performance of quantum algorithms for eigenvalue problems, such as computing Hamiltonian spectra, depends strongly on the overlap of the initial wavefunction and the target eigenvector. In a basis of Slater determinants, the…
An efficient direct solver for volume integral equations with O(N) complexity for a broad range of problems is presented. The solver relies on hierarchical compression of the discretized integral operator, and exploits that off-diagonal…
Most modern calculations of many-electron atoms use basis sets of atomic orbitals. An accurate account for the electronic correlations in heavy atoms is very difficult computational problem and optimization of the basis sets can reduce…
We study five-point correlation functions of scalar operators in d-dimensional conformal field theories. We develop a new approach to computing the five-point conformal blocks for exchanged primary operators of arbitrary spin by introducing…
We propose a new scalable platform for quantum computing (QC) -- an array of optically trapped symmetric-top molecules (STMs) of the alkaline earth monomethoxide (MOCH$_3$) family. Individual STMs form qubits, and the system is readily…
A procedure for the construction and the classification of multilattices in arbitrary dimension is proposed. The algorithm allows to determine explicitly the location of the points of a multilattice given its space group, and to determine…
We initiate a research program for the systematic investigation of quantum superintegrable systems involving the interaction of two non-relativistic particles with spin $1/2$ moving in the three-dimensional Euclidean space. In this paper,…
Two algorithms are introduced for the computation of discrete integral transforms with a multiscale approach operating in discrete three-dimensional (3D) volumes while considering its real-time implementation. The first algorithm, referred…
We discuss a practical approach to compute master integrals entering physical quantities which depend on one parameter. As an example we consider four-loop QCD corrections to the relation between a heavy quark mass defined in the…
The structure of single atoms in real space is investigated by scanning tunneling microscopy. Very high resolution is possible by a dramatic reduction of the tip-sample distance. The instabilities which are normally encountered when using…
On the basis of the method of iterative summation of path integrals (ISPI), we develop a numerically exact transfer-matrix method to describe the nonequilibrium properties of interacting quantum-dot systems. For this, we map the ISPI scheme…
We propose a computer-efficient and accurate method of estimation of spatially correlated errors in astrometric positions, parallaxes and proper motions obtained by space and ground-based astrometry missions. In our method, the simulated…
We develop new tools for isolating CFTs using the numerical bootstrap. A "cutting surface" algorithm for scanning OPE coefficients makes it possible to find islands in high-dimensional spaces. Together with recent progress in large-scale…