相关论文: The FHI-aims Code: All-electron, ab initio materia…
Chemistry and materials science are widely regarded as potential killer application fields for quantum hardware. While the dream of unlocking unprecedented simulation capabilities remains compelling, quantum algorithm development must adapt…
We present a comprehensive end-to-end framework for simulating the real-time dynamics of chemical systems on a fault-tolerant quantum computer, incorporating both electronic and nuclear quantum degrees of freedom. An all-particle simulation…
Atomistic simulations provide insights into structure-property relations on an atomic size and length scale, that are complementary to the macroscopic observables that can be obtained from experiments. Quantitative predictions, however, are…
We present HONEI, an open-source collection of libraries offering a hardware oriented approach to numerical calculations. HONEI abstracts the hardware, and applications written on top of HONEI can be executed on a wide range of computer…
We have developed a finite-element micromagnetic simulation code based on the FEniCS package called magnum.fe. Here we describe the numerical methods that are applied as well as their implementation with FEniCS. We apply a transformation…
The Simulation Environment for Atomistic and Molecular Modeling (SEAMM) is an open-source software package written in Python that provides a graphical interface for setting up, executing, and analyzing molecular and materials simulations.…
Foundation models are deep neural networks (such as GPT-5, Gemini~3, and Opus~4) trained on large datasets that can perform diverse downstream tasks -- text and code generation, question answering, summarization, image classification, and…
FLAME is a software package to perform a wide range of atomistic simulations for exploring the potential energy surfaces (PES) of complex condensed matter systems. The range of methods include molecular dynamics simulations to sample free…
Despite the success of deep learning methods in quantum chemistry, their representational capacity is most often confined to neutral, closed-shell molecules. However, real-world chemical systems often exhibit complex characteristics,…
The variational quantum eigensolver (VQE) is one of the most appealing quantum algorithms to simulate electronic structure properties of molecules on near-term noisy intermediate-scale quantum devices. In this work, we generalize the VQE…
The qft++ package is a library of C++ classes that facilitate numerical (not algebraic) quantum field theory calculations. Mathematical objects such as matrices, tensors, Dirac spinors, polarization and orbital angular momentum tensors,…
Variational algorithms have received significant attention in recent years due to their potential to solve practical problems using noisy intermediate-scale quantum (NISQ) devices. A fundamental step of these algorithms is the evaluation of…
Nauticle is a general-purpose simulation tool for the flexible and highly configurable application of particle-based methods of either discrete or continuum phenomena. It is presented that Nauticle has three distinct layers for users and…
$\mathcal{H}\Phi$ [$aitch$-$phi$] is an open-source software package of numerically exact and stochastic calculations for a wide range of quantum many-body systems. In this paper, we present the newly added functions and the implemented…
Computational chemistry is the leading application to demonstrate the advantage of quantum computing in the near term. However, large-scale simulation of chemical systems on quantum computers is currently hindered due to a mismatch between…
Quantum chemical simulations can be greatly accelerated by constructing machine learning potentials, which is often done using active learning (AL). The usefulness of the constructed potentials is often limited by the high effort required…
Numerical integration (NI) packages commonly used in scientific research are limited to returning the value of a definite integral at the upper integration limit, also commonly referred to as numerical quadrature. These quadrature…
Many interesting phenomena are characterized by the complex interaction of different physical processes, each often best modeled numerically via a specific approach. In this paper, we present the design and implementation of an…
A theoretical spin-based scheme for performing a variety of quantum computations is presented. It makes use of an array of multiple identical computer vectors of phosphorus-doped silicon where the nuclei serve as logical qubits and the…
The National Science Foundation has identified a new thrust area in Quantum, Molecular and High Performance Modeling and Simulation for Devices and Systems (QMHP) in its core program. The main purpose of this thrust area is to capture…