相关论文: eT 1.0: an open source electronic structure progra…
Materials exhibiting a substitutional disorder such as multicomponent alloys and mixed metal oxides/oxyfluorides are of great importance in many scientific and technological sectors. Disordered materials constitute an overwhelmingly large…
Electronic Structure Theory (EST) describes the behavior of electrons in matter and is used to predict material properties. Conventionally, this involves forming a Hamiltonian and solving the Schr\"odinger equation through discrete…
Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state systems. Their importance to various fields, including…
We propose a scheme to simulate the exciton energy transfer (EET) of photosynthetic complexes in a quantum superconducting circuit system. Our system is composed of two pairs of superconducting charge qubits coupled to two separated high-Q…
Alloy cluster expansions (CEs) provide an accurate and computationally efficient mapping of the potential energy surface of multi-component systems that enables comprehensive sampling of the many-dimensional configuration space. Here, we…
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…
Coupled cluster methods are widely regarded as the gold standard of computational quantum chemistry as they are perceived to offer the best compromise between computational cost and a high-accuracy resolution of the ground state eigenvalue…
Recent trends of ab initio studies and progress in methodologies for electronic structure calculations of strongly correlated electron systems are discussed. The interest for developing efficient methods is motivated by recent discoveries…
Many problem domains, including program synthesis and rewrite-based optimization, require searching astronomically large spaces of programs. Existing approaches often rely on building specialized data structures -- version-space algebras,…
First-principles electronic structure calculations are very widely used thanks to the many successful software packages available. Their traditional coding paradigm is monolithic, i.e., regardless of how modular its internal structure may…
Accurate and continuous estimation of cognitive workload is fundamental to creating adaptive human-machine systems. However, designing architectures that balance representational capacity with computational efficiency has been challenging…
This document reports an Open 2D Electrical Impedance Tomography (EIT) data set. The EIT measurements were collected from a circular body (a flat tank filled with saline) with various choices of conductive and resistive inclusions. Data are…
Electromagnetic tracking (EMT) is a core platform technology in the navigation and visualisation of image-guided procedures. The technology provides high tracking accuracy in non-line-of-sight environments, allowing instrument navigation in…
We have developed a method to improve the doping computation efficiency, this method is based on first principles calculations and cluster expansion. First principles codes produce highly accurate total energies and optimized geometries for…
We present a new and efficient implementation of the closed shell coupled cluster singles and doubles with perturbative triples method (CC3) in the electronic structure program $e^T$. Asymptotically, a ground state calculation has an…
Transformer models have advanced the state of the art in many Natural Language Processing (NLP) tasks. In this paper, we present a new Transformer architecture, Extended Transformer Construction (ETC), that addresses two key challenges of…
Effective Field Theory (EFT) stands as a cornerstone in modern theoretical physics, offering a powerful framework for describing the dynamics of physical systems across a wide range of energy scales. This article provides an in-depth…
The rapid evolution of next-generation communications and the Internet of Things (IoT) has catalyzed an urgent demand for governing expansive spatial environments as functional electromagnetic (EM) entities. However, deterministically…
In the last decade, Expression Templates (ET) have gained a reputation as an efficient performance optimization tool for C++ codes. This reputation builds on several ET-based linear algebra frameworks focused on combining both elegant and…
In the present work we report an implementation of the rank-reduced equation-of-motion coupled cluster method with approximate triple excitations (RR-EOM-CC3). The proposed variant relies on tensor decomposition techniques in order to…