Related papers: Optimized auxiliary functions for robust mitigatio…
Within the realm of early fault-tolerant quantum computing (EFTQC), quantum Krylov subspace diagonalization (QKSD) has emerged as a promising quantum algorithm for the approximate Hamiltonian diagonalization via projection onto the quantum…
A double hybrid approximation using the Coulomb-attenuating method (CAM-DH) is derived within range-separated density-functional perturbation theory, in the spirit of a recent work by Cornaton {\it et al.} [Phys. Rev. A 88, 022516 (2013)].…
Kohn-Sham Density Functional Theory (KS-DFT) has been traditionally solved by the Self-Consistent Field (SCF) method. Behind the SCF loop is the physics intuition of solving a system of non-interactive single-electron wave functions under…
We study the finite-size scaling (FSS) property of the correlation ratio, the ratio of the correlation functions with different distances. It is shown that the correlation ratio is a good estimator to determine the critical point of the…
A new analytical approximation function is proposed to accurately fit the solution of a fractional differential equation of order one-half, whose nonhomogeneous term is defined by a modified Bessel function of the first kind. The exact…
By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem DFT has recently emerged as a powerful tool for reducing the computational scaling of Kohn--Sham DFT. To date,…
In this paper the efficiency of multilevel sparse tensor approximation methods for high-dimensional affine parametric diffusion equations is investigated. Methodologically, the recently presented Sparse Alternating Least Squares (SALS)…
We provide a comprehensive view of various phase transitions in random $K$-satisfiability problems solved by stochastic-local-search algorithms. In particular, we focus on the finite-size scaling (FSS) exponent, which is mathematically…
DFT calculations have become widespread in both chemistry and materials, because they usually provide useful accuracy at much lower computational cost than wavefunction-based methods. All practical DFT calculations require an approximation…
We introduce a tempering approach with stochastic density functional theory (sDFT), labeled t-sDFT, which reduces the statistical errors in the estimates of observable expectation values. This is achieved by rewriting the electronic density…
We introduce a systematic analysis of density functional approximation errors in solids by separating functional-driven from density-driven contributions using quantum Monte Carlo densities of silicon, sodium chloride, and copper as…
Density-functional theory simplifies many-electron calculations by approximating the exchange and correlation interactions with a one-electron operator that is a functional of the density. Hybrid functionals incorporate some amount of exact…
Our recent formulation of the analytic and variational Slater-Roothaan (SR) method, which uses Gaussian basis sets to variationally express the molecular orbitals, electron density and the one body effective potential of density functional…
In this work we propose an approximate Minimum Mean-Square Error (MMSE) filter for linear dynamic systems with Gaussian Mixture noise. The proposed estimator tracks each component of the Gaussian Mixture (GM) posterior with an individual…
The particle-hole interaction problem is longstanding within time-dependent density functional theory (TDDFT) and leads to extreme errors in the prediction of K-edge X-ray absorption spectra (XAS). We derive a linear-response formalism that…
In periodic systems, the Hartree-Fock (HF) exchange energy exhibits the slowest convergence of all HF energy components as the system size approaches the thermodynamic limit. We demonstrate that the recently proposed staggered mesh method…
We derive an asymptotic error formula for Gauss--Legendre quadrature applied to functions with limited regularity, using the contour-integral representation of the remainder term. To address the absence of uniformly valid approximations of…
\textit{Ab initio} quantum Monte Carlo (QMC) methods in principle allow for the calculation of exact properties of correlated many-electron systems, but are in general limited to the simulation of a finite number of electrons $N$ in…
We present a reciprocal space technique for the calculation of the Coulomb integral in two dimensions in systems with reduced periodicity, i.e., finite systems, or systems that are periodic only in one dimension. The technique consists in…
Finite-size scaling (FSS) is applied to net-baryon cumulant ratios $C_2/C_1$, $C_3/C_2$, $C_4/C_2$, $C_3/C_1$, and $C_4/C_1$ measured in Au+Au collisions over the Beam Energy Scan Phase~I range $\sqrt{s_{NN}}=7.7$--$200$~GeV to constrain…