相关论文: Approaching the Basis Set Limit in Gaussian-Orbita…

Understanding the applicability and limitations of electronic-structure methods needs careful and efficient comparison with accurate reference data. Knowledge of the quality and errors of electronic-structure calculations is crucial to…

We discuss the application of graphical processing units (GPUs) to accelerate real-space density functional theory (DFT) calculations. To make our implementation efficient, we have developed a scheme to expose the data parallelism available…

Halide perovskites constitute a chemically-diverse class of crystals with great promise as photovoltaic absorber materials, featuring band gaps between about 1 and 3.5 eV depending on composition. Their diversity calls for a general…

The Kohn-Sham gaps of density functional theory (DFT) obtained in terms of local density approximation (LDA) or generalized gradient approximation (GGA) cannot be directly linked to the fundamental gaps of semiconductors, but in engineering…

In recent years, the Variational Quantum Eigensolver (VQE) has emerged as one of the most popular algorithms for solving the electronic structure problem on near-term quantum computers. The utility of VQE is often hindered by the…

We calculate complete basis set (CBS) limit extrapolated ionization potentials (IP) and electron affinities (EA) with Slater Type Basis sets for the molecules in the GW100 database. To this end, we present two new Slater Type orbital (STO)…

We assess the validity of various exchange-correlation functionals for computing the structural, vibrational, dielectric, and thermodynamical properties of materials in the framework of density-functional perturbation theory (DFPT). We…

Recently, Tao and Mo (TM) derived a meta-generalized gradient approximation functional based on a model exchange-correlation hole. In this work, the performance of this functional is assessed on standard test sets, using the…

Transition-metal-based Heusler semiconductors are promising materials for a variety of applications ranging from spintronics to thermoelectricity. Employing the $GW$ approximation within the framework of the FLAPW method, we study the…

Rutile GeO$_2$ is a visible and near-ultraviolet-transparent oxide that has not been explored for semiconducting applications in electronic and optoelectronic devices. We investigate the electronic and optical properties of rutile GeO$_2$…

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…

The surface code is one of the most promising candidates for combating errors in large scale fault-tolerant quantum computation. A fault-tolerant decoder is a vital part of the error correction process---it is the algorithm which computes…

This paper introduces a novel approach to implementing non-unitary linear transformations of basis on quantum computational platforms, a significant leap beyond the conventional unitary methods. By integrating Singular Value Decomposition…

For fast and accurate calculations of band gaps of solids, we present an {\it ab initio} method that extends the density functional theory plus on-site Hubbard interaction (DFT+$U$) to include inter-site Hubbard interaction ($V$). This…

We present a unified heterogeneous computing framework for real-time time-dependent density functional theory (RT-TDDFT) based on numerical atomic orbitals (NAOs), implemented in the ABACUS package. We introduce three co-designed…

Realizing practical quantum computing requires overcoming a number of computation errors and the limitation of device size, which have intensively been tackled by quantum error mitigation (QEM) these days. As a unified approach of…

Classical simulation of many-body quantum systems remains economical only when wavefunction amplitudes stay localized in the working basis. Fixed-basis sparse-state simulators scale memory as $\mathcal{O}(k)$ by keeping the largest…

Despite the large number of theoretical III-V semiconductor studies reported every year, our atomistic understanding is still limited. The limitations of the theoretical approaches to yield accurate structural and electronic properties on…

Near-term quantum devices require wavefunction ans\"atze that are expressive while also of shallow circuit depth in order to both accurately and efficiently simulate molecular electronic structure. While unitary coupled cluster (e.g.,…

Kohn-Sham density functional theory (DFT) is nowadays widely used for electronic structure theory simulations, and the accuracy and efficiency of DFT rely on approximations of the exchange-correlation functional. By inclusion of the kinetic…