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OpenFMO framework, an open-source software (OSS) platform for Fragment Molecular Orbital (FMO) method, is extended to multi-physics simulations (MPS). After reviewing the several FMO implementations on distributed computer environments, the…
Numerical physics has gained a lot of importance in the last decade, its efficiency being motivated and sustained by the growth of computational power. This paper presents a concept that is to be developed in the next few years: OpenPh.…
Diffractive optical neural networks (DONNs) have attracted lots of attention as they bring significant advantages in terms of power efficiency, parallelism, and computational speed compared with conventional deep neural networks (DNNs),…
The problem of orbital stabilization of underactuated mechanical systems with one passive degree-of-freedom (DOF) is revisited. Virtual holonomic constraints are enforced using a continuous controller; this results in a dense set of closed…
Density functional theory (DFT) is a cornerstone of computational chemistry and materials science, but its computational cost limits its use in large-scale and high-throughput applications. While machine learning has accelerated energy…
Deriving LoD2 models from orthophoto and digital surface models (DSM) reconstructed from satellite images is a challenging task. Existing solutions are mostly system approaches that require complicated step-wise processes, including not…
This study presents a set of algorithms that deal with trajectory planning of rational single-loop mechanisms with one degree of freedom (DoF). Benefiting from a dual quaternion representation of a rational motion, a formula for direct…
Studying 2 degree-of-freedom (DOF) Hamiltonian dynamical systems often involves the computation of stable & unstable manifolds of periodic orbits, due to the homoclinic & heteroclinic connections they can generate. Such study is generally…
The analytic energy gradients in the atomic orbital representation have recently been published (J. Chem. Phys. 146, 014102, 2017) within the framework of the natural orbital functional theory (NOFT). We provide here an alternative…
Orbital-free density functional theory (OF-DFT) runs at low computational cost that scales linearly with the number of simulated atoms, making it suitable for large-scale material simulations. It is generally considered that OF-DFT strictly…
We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled…
ABACUS (Atomic-orbital Based Ab-initio Computation at USTC) is an open-source software for first-principles electronic structure calculations and molecular dynamics simulations. It mainly features density functional theory (DFT) and…
Polarons are widespread in functional materials and are key to device performance in several technological applications. However, their effective impact on material behavior remains elusive, as condensed matter studies struggle to capture…
Neural Operators (NOs) are a leading method for surrogate modeling of partial differential equations. Unlike traditional neural networks, which approximate individual functions, NOs learn the mappings between function spaces. While NOs have…
Orbital-free density functional theory (OF-DFT) provides an alternative approach for calculating the molecular electronic energy, relying solely on the electron density. In OF-DFT, both the ground-state density is optimized variationally to…
Diffractive optical neural networks (DONNs) have been emerging as a high-throughput and energy-efficient hardware platform to perform all-optical machine learning (ML) in machine vision systems. However, the current demonstrated…
We introduce a novel energy functional for ground-state electronic-structure calculations. Its fundamental variables are the natural spin-orbitals of the implied singlet many-body wave function and their joint occupation probabilities. The…
Nonlinear optical properties (NLOPs) play a major role in photonics, electro-optics and optoelectronics, and other fields of modern optics. The design of new NLO molecules and materials has benefited from the development of computational…
The nuclear-electronic orbital (NEO) method is a well-established approach for treating nuclei quantum mechanically in molecular systems beyond the usual Born-Oppenheimer approximation. In this work, we present a strategy to implement the…
CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems. It is especially aimed at massively-parallel and linear-scaling…