相关论文: PyFLOSIC: Python-based Fermi-L\"owdin orbital self…

We present an open-source Python framework for the shape optimization of complex shell structures using isogeometric analysis (IGA). IGA seamlessly integrates computer-aided design (CAD) and analysis models by employing non-uniform rational…

This work presents an open-source interface that couples the viscoplastic self-consistent (VPSC) model capable of simulating anisotropic creep and irradiation growth in polycrystalline materials with the finite element solver Code_Aster.…

The pure-quantum self-consistent harmonic approximation (PQSCHA) permits to study a quantum system by means of an effective classical Hamiltonian. In this work the PQSCHA is reformulated in terms of the holomorphic variables connected to a…

An improved algorithm to evaluate the nonrelativistic three-electron Hylleraas-Configuration Interaction (Hy-CI) kinetic energy integrals over Slater orbitals and the Hamiltonian in Hylleraas coordinates is shown. The resulting analytical…

Recent developments in path integral methodology have significantly reduced the computational expense of including quantum mechanical effects in the nuclear motion in ab initio molecular dynamics simulations. However, the implementation of…

Estimating the geometric and volumetric properties of transparent deformable liquids is challenging due to optical complexities and dynamic surface deformations induced by container movements. Autonomous robots performing precise liquid…

In computational chemistry, accurately predicting molecular configurations that exhibit specific properties remains a critical challenge. Its intricacies become especially evident in the study of molecular aggregates, where the…

We present an open-shell frozen natural orbital (FNO) approach, which utilizes the second-order Z-averaged perturbation theory (ZAPT2), to reduce the restricted opten-shell Hartree-Fock virtual space size with controllable accuracy. Our…

ThermoLIB is Python/Cython library designed to be used as a post-processing tool for constructing free energy surfaces from the output of molecular simulations, transforming them between different collective variables (CVs) and extracting…

Many modern and most future accelerators rely on precise configuration of lattice and trajectory. The Integrable Optics Test Accelerator (IOTA) at Fermilab that is coming to final stages of construction will be used to test advanced…

A simple effective model for the intermediate-density regime is constructed from the high-density effective theory of quantum chromodynamics (QCD). In the effective model, under a renormalization-group (RG) scaling towards low momenta, the…

The development of fluid-structure interaction (FSI) software involves trade-offs between ease of use, generality, performance, and cost. Typically there are large learning curves when using low-level software to model the interaction of an…

We present a novel formulation based on an immersed coupling of Isogeometric Analysis (IGA) and Peridynamics (PD) for the simulation of fluid-structure interaction (FSI) phenomena for air blast. We aim to develop a practical computational…

In this chapter we focus first on the theoretical methods and relevant computational approaches to calculate the electronic structure of atoms, molecules, and clusters containing heavy elements for which relativistic effects become…

Qualitatively incorrect results are obtained for the Mn dimer in density functional theory calculations using the generalized gradient approximation (GGA) and similar results are obtained from local density and meta-GGA functionals. The…

Standard spin-density functionals for the exchange-correlation energy of a many-electron ground state make serious self-interaction errors which can be corrected by the Perdew-Zunger self-interaction correction (SIC). We propose a…

Trying to export ab initio polaritonic chemistry onto emerging quantum computers raises fundamental questions. A central one is how to efficiently represent both fermionic and bosonic degrees of freedom on the same platform, in order to…

We present PyCDFT, a Python package to compute diabatic states using constrained density functional theory (CDFT). PyCDFT provides an object-oriented, customizable implementation of CDFT, and allows for both single-point…

Vision-Language-Action (VLA) models have recently advanced robotic manipulation by translating natural-language instructions and visual observations into control actions. However, existing VLAs are primarily trained on successful expert…

Single molecule F\"orster resonance energy transfer (smFRET) is a powerful experimental technique for studying the properties of individual biological molecules in solution. However, as adoption of smFRET techniques becomes more widespread,…