Related papers: Cubic scaling algorithms for RPA correlation using…
The relaxed and unrelaxed formation energies of neutral antisites and interstitial defects in InP are calculated using ab initio density functional theory and simple cubic supercells of up to 512 atoms. The finite size errors in the…
We explore the possibilities of applying structure-preserving numerical methods to a plasma hybrid model with kinetic ions and mass-less fluid electrons satisfying the quasi-neutrality relation. The numerical schemes are derived by finite…
Interpolating a skewed conditional spatial random field with missing data is cumbersome in the absence of Gaussianity assumptions. Maintaining spatial homogeneity and continuity around the observed random spatial point is also challenging,…
A two-component system of penetrable particles interacting via a gaussian core potential is considered, which may serve as a crude model for binary polymer solutions. The pair structure and thermodynamic properties are calculated within the…
The cost of simulating quantum many-body systems - on classical or quantum hardware - scales with the number of variational parameters, so progress at fixed computational budget hinges on more parameter-efficient ans\"atze. Configuration…
Recently there has been a renewed interest in the calculation of exact-exchange and RPA correlation energies for realistic systems. These quantities are main ingredients of the so-called EXX/RPA+ scheme which has been shown to be a…
We present an effective harmonic density interpolation method for the numerical evaluation of singular and nearly singular Laplace boundary integral operators and layer potentials in two and three spatial dimensions. The method relies on…
Variational quantum eigensolvers (VQE) are among the most promising approaches for solving electronic structure problems on near-term quantum computers. A critical challenge for VQE in practice is that one needs to strike a balance between…
A novel hybrid method based on Mie theory and the Discrete Dipole Approximation (DDA) was developed to study the microscopic parameters governing the optical response of tunable photonic crystals (PC). The method is based on a two-step…
We find that the current radiative energy loss kernels obtained from the opacity expansion dramatically violate the collinear approximation used in their derivation. By keeping only the lowest order in collinearity terms, models based on…
The sensitivity of Density Functional Theory plus Dynamical Mean Field Theory calculations to different constructions of the correlated orbitals is investigated via a detailed comparison of results obtained for the quantum material…
In this paper, we propose a parallel optimization method for electronic structure calculations based on a single orbital-updating approximation. It is shown by our numerical experiments that the method is efficient and reliable for atomic…
We analyze the dynamics of an online algorithm for independent component analysis in the high-dimensional scaling limit. As the ambient dimension tends to infinity, and with proper time scaling, we show that the time-varying joint empirical…
We present a spectral scheme for atomic structure calculations in pseudopotential Kohn-Sham density functional theory. In particular, after applying an exponential transformation of the radial coordinates, we employ global polynomial…
The growing field of large-scale time domain astronomy requires methods for probabilistic data analysis that are computationally tractable, even with large datasets. Gaussian Processes are a popular class of models used for this purpose…
We introduce a new $C^1$ algorithm for the rigorous integration of dissipative partial differential equations. The algorithm is designed for computer-assisted proofs that require rigorous control of both solutions and their derivatives with…
We introduce an orbital-optimized double-hybrid (DH) scheme using the optimized-effective-potential (OEP) method. The orbitals are optimized using a local potential corresponding to the complete exchange-correlation energy expression…
The method for calculation of the correlation functions of the Ising-type systems with short-range interaction and with arbitrary value of spin is developed within cluster approximation. For the Ising model (spin $S^z=\pm1$) the expressions…
Using the technique of Pade Approximants for the correlation contributions of charged particles we are able to reproduce complex mathematical expressions by simple algebraic formulas. The Pade formulas are analytical expressions, which…
A self-consistent calculation scheme for correlated electron systems is created based on the density-functional theory (DFT). Our scheme is a multi-reference DFT (MR-DFT) calculation in which the electron charge density is reproduced by an…