相关论文: Automated construction of molecular active spaces …

Construction of hybrid atomic orbitals is proposed as the approximate common eigen states of finite first moment matrices. Their hybridization and orientation can be a-priori tunned as per their anticipated neighbourhood. Their Wannier…

Current vision-language-action (VLA) models generalize poorly, particularly when tasks require new compositions of skills or objects. We introduce Atomic Action Slicing (AAS), a planner-aligned approach that decomposes long-horizon…

Nonreciprocal interactions in active matter are known to generate exotic mechanical behaviors such as odd elasticity and odd viscosity. However, these phenomena have largely been studied in isolation, raising a fundamental question: Is…

The discovery of new energetic materials is critical for advancing technologies from defense to private industry. However, experimental approaches remain slow and expensive while computational alternatives require accurate material property…

The aim of audio-visual segmentation (AVS) is to precisely differentiate audible objects within videos down to the pixel level. Traditional approaches often tackle this challenge by combining information from various modalities, where the…

Advances in manufacturing and characterization of complex molecular systems have created a need for new methods for design at molecular length scales. Emerging approaches are increasingly relying on the use of Artificial Intelligence (AI),…

Developing universal machine learning models for ab initio calculations is the frontier of materials cutting edge research in the new era of artificial intelligence. Here, we present the Deep Augment Way model (DeePAW) that is a universal…

An important yet challenging aspect of atomistic materials modeling is reconciling experimental and computational results. Conventional approaches involve generating numerous configurations through molecular dynamics or Monte Carlo…

We present a novel finite element analysis of inelastic structures containing Shape Memory Alloys (SMAs). Phenomenological constitutive models for SMAs lead to material nonlinearities, that require substantial computational effort to…

We present a simple and efficient method to incorporate anharmonic effects in the vibrational \textcolor{black}{analyses} of molecules within density functional theory (DFT) calculations. This approach is closely related to the traditional…

Actinide-containing complexes present formidable challenges for electronic structure methods due to the large number of degenerate or quasi-degenerate electronic states arising from partially occupied 5f and 6d shells. Conventional…

Thermally Activated Delayed Fluorescence (TADF) emitters must satisfy two competing requirements: small singlet-triplet energy gaps for thermal upconversion and sufficient spin-orbit coupling for fast reverse intersystem crossing.…

Dense active matter, in the fluid or amorphous-solid form, has generated intense interest as a model for the dynamics inside living cells and multicellular systems. An extension of the random first-order transition theory (RFOT) to include…

Large-scale atomistic simulations rely on interatomic potentials providing an efficient representation of atomic energies and forces. Modern machine-learning (ML) potentials provide the most precise representation compared to electronic…

As a first step towards a realistic phenomenological description of vector and axial-vector mesons in nuclear matter, we calculate the spectral functions of the $\rho$ and the $a_1$ meson in a chiral baryon-meson model as a low-energy…

We present an efficient implementation of multireference algebraic diagrammatic construction theory (MR-ADC) for simulating core-ionized states and X-ray photoelectron spectra (XPS). Taking advantage of spin adaptation, automatic code…

Calculations of the lowest valence {\pi}* as well as the 3s and higher energy 3p{\sigma} Rydberg excited states of the CO2 molecule are carried out using density functionals with variational optimization of the orbitals, an approach…

The circular orbits and elliptical orbits of moving objects in a gravitational field are essential information in astronomy. There have been many methods developed in the literature and textbooks to describe these orbits. In this report, I…

Band structure unfolding is a key technique for analyzing and simplifying the electronic band structure of large, internally distorted supercells that break the primitive cell's translational symmetry. In this work, we present an efficient…

First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…