相关论文: The optimal P3M algorithm for computing electrosta…

We devise and explore an iterative optimization procedure for controlling particle populations in particle-in-cell (PIC) codes via merging and splitting of computational macro-particles. Our approach, is to compute an optimal representation…

We introduce a fast mesh-based method for computing N-body interactions that is both scalable and accurate. The method is founded on a particle-particle--particle-mesh P3M approach, which decomposes a potential into rapidly decaying…

Optimizing iPIC3D, an implicit Particle-in-Cell (PIC) code, for large-scale 3D plasma simulations is crucial for space and astrophysical applications. This work focuses on characterizing iPIC3D's communication efficiency through strategic…

In a previous paper a method was developed to subtract the interactions due to periodically replicated charges (or other long-range entities) in one spatial dimension. The method constitutes a generalized "electrostatic layer correction"…

(Neal and Hinton, 1998) recast maximum likelihood estimation of any given latent variable model as the minimization of a free energy functional $F$, and the EM algorithm as coordinate descent applied to $F$. Here, we explore alternative…

The exponential computational cost of describing strongly correlated electrons can be mitigated by adopting a reduced density-matrix (RDM)-based description of the electronic structure. While variational two-electron RDM (v2RDM) methods can…

A state-of-the-art deep domain decomposition method (D3M) based on the variational principle is proposed for partial differential equations (PDEs). The solution of PDEs can be formulated as the solution of a constrained optimization…

The variational quantum eigensolver (VQE) is a promising method for simulating molecular systems on near-term quantum computers. This approach employs energy estimation; however, other relevant molecular properties can be extracted from the…

The Kohn-Sham scheme of density functional theory is one of the most widely used methods to solve electronic structure problems for a vast variety of atomistic systems across different scientific fields. While the method is fast relative to…

We consider a 1D periodic atomistic model, for which we formulate and analyze an adaptive variant of a quasicontinuum method. We establish a posteriori error estimates for the energy norm and for the energy, based on a posteriori residual…

Solvation free energies are efficiently predicted by molecular density functionnal theory (MDFT) if one corrects the overpressure introduced by the usual homogeneous reference fluid approximation. Sergiievskyi et al. [Sergiievskyi et al.,…

The direct variational optimization of the two-electron reduced density matrix (2RDM) can provide a reference-independent description of the electronic structure of many-electron systems that naturally captures strong or nondynamic…

Point multipole expansions are widely used to gain physical insight into complex distributions of charges and to reduce the cost of computing interactions between such distributions. However, practical applications that typically retain…

In this work, we introduce a new algorithm for N-to-M checkpointing in finite element simulations. This new algorithm allows efficient saving/loading of functions representing physical quantities associated with the mesh representing the…

The impact of targeted replacement of individual terms in empirical force fields is quantitatively assessed for pure water, dichloromethane (DCM), and solvated K$^+$ and Cl$^-$ ions. For the electrostatics, point charges (PCs) and machine…

The hybrid method combining particle-in-cell and magnetohydrodynamics can be used to study the interaction between energetic particles and global plasma modes. In this paper we introduce the M3D-C1-K code, which is developed based on the…

Advanced battery management systems rely on mathematical models to guarantee optimal functioning of Lithium-ion batteries. The Pseudo-Two Dimensional (P2D) model is a very detailed electrochemical model suitable for simulations. On the…

Accurate prediction of energy and forces for 3D molecular systems is one of fundamental challenges at the core of AI for Science applications. Many powerful and data-efficient neural networks predict molecular energies and forces from…

Encoding the electronic structure of molecules using 2-electron reduced density matrices (2RDMs) as opposed to many-body wave functions has been a decades-long quest as the 2RDM contains sufficient information to compute the exact molecular…

Fredholm integral equations of the first kind are the prototypical example of ill-posed linear inverse problems. They model, among other things, reconstruction of distorted noisy observations and indirect density estimation and also appear…