Related papers: DLPNO-MP2 for Periodic Systems using Megacell Embe…

We present a novel method that appropriately handles both dynamical and static electron correlation in a balanced manner, using a perturbation theory on a spin-extended Hartree-Fock (EHF) wave function reference. While EHF is a suitable…

A novel metasurface unit cell architecture is proposed to enable independent control of the reflection magnitude and phase at a desired operation frequency, while maintaining linear polarization of the incoming fields. The proposed…

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…

Irreducible second-order Darboux transformations are applied to the periodic Schrodinger's operators. It is shown that for the pairs of factorization energies inside of the same forbidden band they can create new non-singular potentials…

This paper presents a fully multidimensional kernel-based reconstruction scheme for finite volume methods applied to systems of hyperbolic conservation laws, with a particular emphasis on the compressible Euler equations. Non-oscillatory…

In this paper, we propose an adaptive high-order method for hyperbolic systems of conservation laws. The proposed method is based on a dual formulation approach: Two numerical solutions, corresponding to conservative and nonconservative…

We propose a novel dual physics-informed neural network for topology optimization (DPNN-TO), which merges physics-informed neural networks (PINNs) with the traditional SIMP-based topology optimization (TO) algorithm. This approach leverages…

Existing deep learning models for Predictive Process Monitoring (PPM) struggle with temporal irregularities, particularly stochastic event durations and overlapping timestamps, limiting their adaptability across heterogeneous datasets. We…

We present a formulation and implementation of second-order quasidegenerate N-electron valence perturbation theory (QDNEVPT2) that provides a balanced and accurate description of spin-orbit coupling and dynamic correlation effects in…

The distribution of period ratios for 580 known two-planet systems is apparently nonuniform, with several sharp peaks and troughs. In particular, the vicinity of the 2:1 commensurability seems to have a deficit of systems. Using Monte Carlo…

In this paper we generalize the periodic unfolding method and the notion of two-scale convergence on surfaces of periodic microstructures to locally periodic situations. The methods that we introduce allow us to consider a wide range of…

We report on a formulation and implementation of a scheme to compute NMR shieldings at second-order Moller-Plesset (MP2) perturbation theory using gauge-including atomic orbitals (GIAOs) to ensure gauge-origin independence and Cholesky…

The present paper introduces a class of finite volume schemes of increasing order of accuracy in space and time for hyperbolic systems that are in conservation form. This paper specifically focuses on Euler system that is used for modeling…

We study proximity of the Kepler-25 planetary system to a periodic configuration, which is known to be the final state of a system that undergoes smooth migration resulting from the planet-disc interaction. We show that the system is close…

We present an approach based on density-functional theory for the calculation of fundamental gaps of both finite and periodic two-dimensional (2D) electronic systems. The computational cost of our approach is comparable to that of total…

Continuum solvation models are becoming increasingly relevant in condensed matter simulations, allowing to characterize materials interfaces in the presence of wet electrified environments at a reduced computational cost with respect to all…

We present a second-order accurate numerical method for a class of nonlocal nonlinear conservation laws called the "nonlocal pair-interaction model" which was recently introduced by Du, Huang, and LeFloch. Our numerical method uses…

We present a fully differential calculation of lepton pair production, taking into account the dominant next-to-next-to-leading order QED corrections as well as next-to-leading order electroweak and polarisation effects. We include all…

We extend the range-separated double-hybrid RSH+MP2 method [J. G. Angyan et al., Phys. Rev. A 72, 012510 (2005)], combining long-range HF exchange and MP2 correlation with a short-range density functional, to a fully self-consistent version…

This paper considers a nudging-based scheme for data assimilation for the two-dimensional (2D) Navier-Stokes equations (NSE) with periodic boundary conditions and studies the synchronization of the signal produced by this algorithm with the…