相关论文: Minimally-corrected partial atomic charges for non…
We reconsider the derivation of the nucleon-nucleon parity-violating (PV) potential within a chiral effective field theory framework. We construct the potential up to next-to-next-to-leading order by including one-pion-exchange,…
Drachmann's regularization approach is implemented for floating explicitly correlated Gaussians (fECGs) and molecular systems. Earlier applications of drachmannized relativistic corrections for molecular systems were hindered due to the…
Machine learning interatomic potentials (MLIPs) can now reproduce the energy, forces and stresses of bulk materials with high accuracy compared to first-principles calculations. The description of imperfections, where coordination…
Single particle dynamics in electron microscopes, ion or electron lithographic instruments, particle accelerators, and particle spectrographs is described by weakly nonlinear ordinary differential equations. Therefore, the linear part of…
Static program analysis today takes an analytical approach which is quite suitable for a well-scoped system. Data- and control-flow is taken into account. Special cases such as pointers, procedures, and undefined behavior must be handled. A…
We optimize Hockney and Eastwood's Particle-Particle Particle-Mesh (P3M) algorithm to achieve maximal accuracy in the electrostatic energies (instead of forces) in 3D periodic charged systems. To this end we construct an optimal influence…
Probabilistic circuits (PCs) are a class of tractable probabilistic models that allow efficient, often linear-time, inference of queries such as marginals and most probable explanations (MPE). However, marginal MAP, which is central to many…
We provide a proof of the first correction to the leading asymptotics of the minimal energy of pseudo-relativistic molecules in the presence of magnetic fields, the so-called "relativistic Scott correction", when $\max{Z_k\alpha} \leq…
Simplified, classical models of water are an integral part of atomistic molecular simulations, especially in biology and chemistry where hydration effects are critical. Yet, despite several decades of effort, these models are still far from…
We benchmark the ZPC parton cascade with an exact analytical solution of the relativistic Boltzmann equation for a homogeneous and massless gas with a constant and isotropic elastic cross section. We measure the accuracy of ZPC with the…
Relativistic atomic structure calculations are carried out in alkaline-earth-metal ions using a semiempirical-core-potential approach. The systems are partitioned into frozen-core electrons and an active valence electron. The core orbitals…
In this paper, we propose new problem-independent lower bounds on the sample complexity and regret in episodic MDPs, with a particular focus on the non-stationary case in which the transition kernel is allowed to change in each stage of the…
Recently, we have introduced a new generation of effective core potentials (ECPs) designed for accurate correlated calculations but equally useful for a broad variety of approaches. The guiding principle has been the isospectrality of…
This paper proposes a rate-profile construction method for polarization-adjusted convolutional (PAC) codes of any code length and rate, which is capable of maintaining trade-off between the error-correction performance and decoding…
The rapidly growing use of lithium-ion batteries across various industries highlights the pressing issue of optimal charging control, as charging plays a crucial role in the health, safety and life of batteries. The literature increasingly…
We introduce photons in Partially Quenched Chiral Perturbation Theory and calculate the resulting electromagnetic loop-corrections at NLO for the charged meson masses and decay constants. We also present a numerical analysis to indicate the…
An electrostatic, implicit particle-in-cell (PIC) model for collisionless, fully magnetized, paraxial plasma expansions in a magnetic nozzle is introduced with exact charge, energy, and magnetic moment conservation properties. The approach…
We present a new linear scaling method for the energy minimization step of semiempirical and first-principles Hartree-Fock and Kohn-Sham calculations. It is based on the self-consistent calculation of the optimum localized orbitals of any…
The partial wave projection of the Nijmegen soft-core potential model for Meson-Pair-Exchange (MPE) for NN-scattering in momentum space is presented. Here, nucleon-nucleon momentum space MPE-potentials are NN-interactions where either one…
We numerically examine divergences of the total energy in metallic systems of approximate many-body theories using Hartree--Fock as a reference, including perturbative (M\oller-Plesset, MP), coupled cluster (CC) and configuration…