Related papers: Integrating electronic structure into generative m…
A key factor preventing the market penetration of renewable, intermittent energy sources, such as solar, wind and wave, is the lack of cost-effective energy storage options to counteract intermittency. Here, we propose and demonstrate a…
As a first step to meet the challenge to calculate the electronic structure and total energy of charged states of atoms and molecules adsorbed on ultrathin-insulating films supported by a metallic substrate using density functional theory…
Generative models hold great promise for accelerating materials discovery, but their evaluation often overlooks the chemical validity and stability requirements crucial to real-world applications. Density Functional Theory (DFT) simulations…
In the last decade, a large number of studies at the experimental level in electrochemical systems for energy storage devices have been performed. However, theoretical approaches are highly desirable to understand the physicochemical…
In this contribution, we extend our framework for analyzing and visualizing correlated many-electron dynamics to non-variational, highly scalable electronic structure method. Specifically, an explicitly time-dependent electronic wave packet…
The organic conductor $\alpha$-(BEDT-TTF)$_2$I$_3$ provides the prime example of a charge-order-driven metal-insulator transition. Restricted chemical substitution of S atoms by Se in the constituent molecules allows us to modify the…
The project aims to explore a novel way to design and produce cellular materials with good energy absorption and recoverability properties. Spinodoid structures offer an alternative to engineering structures such as honeycombs and foam with…
Charge carrier dynamics critically affect the efficiency and stability of organic photovoltaic devices, but they are challenging to model with traditional analytical methods. We introduce \b{eta}-Linearly Decoded Latent Ordinary…
Metamaterials with functional responses can exhibit varying properties under different conditions (e.g., wave-based responses or deformation-induced property variation). This work addresses the rapid inverse design of such metamaterials to…
Generative models have received significant attention in recent years for materials science applications, particularly in the area of inverse design for materials discovery. However, these models are usually assessed based on newly…
The theorems of density functional theory (DFT) and reduced density matrix functional theory (RDMFT) establish a bijective map between the external potential of a many-body system and its electron density or one-particle reduced density…
Computing atomic-scale properties of chemically disordered materials requires an efficient exploration of their vast configuration space. Traditional approaches such as Monte Carlo or Special Quasirandom Structures either entail sampling an…
The discovery of two-dimensional (2D) materials possessing switchable spontaneous polarization with atomic thickness opens up exciting opportunities to realize ultrathin, high-density electronic devices with potential applications ranging…
We present model-assisted density fitting (MADF) basis set generator, an algorithm for generating primitive atomic Gaussian density fitting (DF) basis sets (DFBSs) from a contracted Gaussian orbital basis set (OBS). The MADF algorithm…
Graphene-metal compound structure has been reported as a novel and outstanding component used in electrical and optical devices. We report on a first-principles study of graphene-cu compound structure, showing its capacity of converting…
Efficiently characterizing quantum dot (QD) devices is a critical bottleneck when scaling quantum processors based on confined spins. Measuring high-resolution charge stability diagrams (or CSDs, data maps which crucially define the…
Safe, all-solid-state lithium metal batteries enable high energy density applications, but suffer from instabilities during operation that lead to rough interfaces between the metal and electrolyte and subsequently cause void formation and…
Higher energy density and longer lifetime are the requirements for next-generation lithium-ion batteries. A promising anode material is silicon, which offers high specific capacity, but its significant volume change during lithiation and…
The proposed switching mechanism is based on an electronically-induced metal-insulator transition occurring in conditions of the excess non-equilibrium carrier density under the applied electric field. First, this mechanism is developed on…
Flat electronic bands enhance electron-electron interactions and give rise to correlated states such as unconventional superconductivity or fractional topological phases. However, most current efforts towards flat-band materials discovery…