相关论文: Fully analytic implementation of density functiona…

Accelerated discovery with machine learning (ML) has begun to provide the advances in efficiency needed to overcome the combinatorial challenge of computational materials design. Nevertheless, ML-accelerated discovery both inherits the…

Accurate prediction of the voltage of battery materials plays a pivotal role in the advancement of energy storage technologies and the rational design of high-performance cathode materials. In this work, we present a deep neural network…

Using multiwavelets, we have obtained total energies and corresponding atomization energies for the GGA-PBE and hybrid-PBE0 density functionals for a test set of 211 molecules with an unprecedented and guaranteed $\mu$Hartree accuracy.…

Although density functional theory (DFT) has aided in accelerating the discovery of new materials, such calculations are computationally expensive, especially for high-throughput efforts. This has prompted an explosion in exploration of…

Traditional finite-temperature Kohn-Sham density functional theory (KSDFT) has an unfavorable scaling with respect to the electron number or at high temperatures. The evaluation of the ground-state density in KSDFT can be replaced by the…

Deep-learning density functional theory (DFT) shows great promise to significantly accelerate material discovery and potentially revolutionize materials research. However, current research in this field primarily relies on data-driven…

Though calculations based on density functional theory (DFT) are used remarkably widely in chemistry, physics, materials science, and biomolecular research and though the modern form of DFT has been studied for almost 60 years, some…

We generalize the recently developped "internal" Density Functional Theory (DFT) and Kohn-Sham scheme to multicomponent systems. We obtain a general formalism, applicable for the description of multicomponent self-bound systems (as…

Green technologies rely on green solvents and fluids. Among them, supercritical CO2 already finds many important applications. The molecular level understanding of the dynamics and structure of this supercritical fluid is a prerequisite to…

We present an efficient and scalable computational approach for conducting projected population analysis from real-space finite-element (FE) based Kohn-Sham density functional theory calculations (DFT-FE). This work provides an important…

Materials databases built from calculations based on density functional approximations play an important role in the discovery of materials with improved properties. Most databases thus constructed rely on the generalized gradient…

Two-dimensional mixtures of dipolar colloidal particles with different dipole moments exhibit extremely rich self-assembly behaviour and are relevant to a wide range of experimental systems, including charged and super-paramagnetic colloids…

A method is suggested for estimation of structural properties of amorphous fullerene and its derivatives produced by vacuum annealing. The method is based on the fitting of the neutron or x-ray powder diffraction patterns for scattering…

Novel low-band-gap copolymer oligomers are proposed on the basis of density functional theory (DFT) quantum chemical calculations of photophysical properties. These molecules have an electron donor-accepter (D-A) architecture involving…

While density functional theory (DFT) serves as a prevalent computational approach in electronic structure calculations, its computational demands and scalability limitations persist. Recently, leveraging neural networks to parameterize the…

As emphasized in a recent review article [Chem. Rev. 122, 14180 (2022)], organic solar cell (OSC) photoconversion efficiency has been rapidly evolving with results increasingly comparable to those of traditional inorganic solar cells.…

Solar-energy plays an important role in solving serious environmental problems and meeting high-energy demand. However, the lack of suitable materials hinders further progress of this technology. Here, we present the largest inorganic…

It is essential to know the arrangement of the atoms in a material in order to compute and understand its properties. Searching for stable structures of materials using first-principles electronic structure methods, such as density…

Density Functional Theory (DFT) has become a cornerstone in the modeling of metals. However, accurately simulating metals, particularly under extreme conditions, presents two significant challenges. First, simulating complex metallic…

We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we…