Related papers: Efficient algorithm based on Liechtenstein method …
The spin-1 Heisenberg model on a triangular lattice with the ferromagnetic nearest- and antiferromagnetic third-nearest-neighbor exchange interactions, $J_1=-(1-p)J$ and $J_2=pJ$, $J>0$ $ (0 \leq p \leq 1)$, is studied with the use of the…
We present a computational method to determine the exchange constants in isotropic spin models. The method uses the Hamiltonian and overlap matrices computed from density functional schemes that are based on nonorthogonal basis sets. We…
We present a practical and accurate density functional for the exchange-correlation energy of electrons in two dimensions. The exchange part is based on a recent two-dimensional generalized-gradient approximation derived by considering the…
An analytical expression for the transfer integral HAB between the localized magnetic orbitals in superexchange-coupled dimers as a function of the type of atoms and geometry of the molecule has been derived by explicitly including orbital…
We present a quantum-classical hybrid implementation of the Liouvillian recursion method to compute many-body Green's functions using a quantum computer. From an approximate ground state preparation circuit, this algorithm produces the…
The past years have seen a surge in quantum algorithms for computational fluid dynamics (CFD). These algorithms have in common that whilst promising a speed-up in the performance of the algorithm, no specific method of measurement has been…
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…
Effective coupling constant in quantum electrodynamics is investigated. A pole appears in the effective coupling constant for the space-like momentum if it is calculated by perturbation. The pole can be eliminated by the analytic…
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…
A high precision determination of the strong coupling constant in the MS-bar scheme at the Z-mass scale, using low energy quantities, namely pion/kaon decay constants and masses, as experimental input is presented. The computation employs…
The aim of this paper is to present new sparsity results about the so-called Lieb functional, which is a key quantity in Density Functional Theory for electronic structure calculations of molecules. The Lieb functional was actually shown by…
Accurate approximation of the exchange-correlation (XC) energy in density functional theory (DFT) calculations is essential for reliably modelling electronic systems. Many such approximations are developed from models of the XC hole;…
We propose new optimal estimators for the Lipschitz frontier of a set of points. They are defined as kernel estimators being sufficiently regular, covering all the points and whose associated support is of smallest surface. The estimators…
Linear kinetic Monte Carlo particle transport models are frequently employed in fusion plasma simulations to quantify atomic and surface effects on the main plasma flow dynamics. Separate codes are used for transport of neutral particles…
We modify the JKO scheme, which is a time discretization of Wasserstein gradient flows, by replacing the Wasserstein distance with more general transport costs on manifolds. We show when the cost function has a mixed Hessian which defines a…
Wichmann-Kroll corrections are calculated in both hydrogen-like electronic ions and muonic systems ($Z = \{36$--$92\}$) using two independent methods. The Gaussian finite basis set approach, enhanced with dual basis construction, analytical…
Despite the empirical success of the rough Bergomi (rBergomi) model in modeling volatility dynamics, its practical use remains challenging due to high computational complexity in both pricing and calibration arising from its non-Markovian…
We propose a method for solving constrained fixed point problems involving compositions of Lipschitz pseudo contractive and firmly nonexpansive operators in Hilbert spaces. Each iteration of the method uses separate evaluations of these…
This note shows how to compute, to high relative accuracy under mild assumptions, complex Jacobi rotations for diagonalization of Hermitian matrices of order two, using the correctly rounded functions $\mathtt{cr\_hypot}$ and…
The method of McCurdy, Baertschy, and Rescigno, J. Phys. B, 37, R137 (2004) is generalized to obtain a straightforward, surprisingly accurate, and scalable numerical representation for calculating the electronic wave functions of molecules.…