First-principles computational screening of two-dimensional polar materials for photocatalytic water splitting
The band gap constraint of the photocatalyst for overall water splitting limits the utilization of
solar energy. A strategy to broaden the range of light absorption is employing a two …
solar energy. A strategy to broaden the range of light absorption is employing a two …
Recent advances in density functional theory approach for optoelectronics properties of graphene
Graphene has received tremendous attention among diverse 2D materials because of its
remarkable properties. Its emergence over the last two decades gave a new and distinct …
remarkable properties. Its emergence over the last two decades gave a new and distinct …
High-throughput inverse design for 2D ferroelectric Rashba semiconductors
A long-standing goal in spintronics is electric control of spin. Herein, we perform an inverse
design to search for 2D ferroelectric Rashba semiconductors, whose spin texture can be …
design to search for 2D ferroelectric Rashba semiconductors, whose spin texture can be …
Machine Learning K-Means Clustering of Interpolative Separable Density Fitting Algorithm for Accurate and Efficient Cubic-Scaling Exact Exchange Plus Random …
The exact-exchange plus random-phase approximation (EXX+ RPA) method has emerged
as a crucial tool for precisely characterizing electronic structures in molecular and solid …
as a crucial tool for precisely characterizing electronic structures in molecular and solid …
Riemannian Newton methods for energy minimization problems of Kohn–Sham type
This paper is devoted to the numerical solution of constrained energy minimization problems
arising in computational physics and chemistry such as the Gross–Pitaevskii and Kohn …
arising in computational physics and chemistry such as the Gross–Pitaevskii and Kohn …
Low-rank approximations for accelerating plane-wave hybrid functional calculations in unrestricted and noncollinear spin density functional theory
The adaptively compressed exchange (ACE) operator combined with interpolative
separable density fitting (ISDF) decomposition has been utilized to accelerate plane-wave …
separable density fitting (ISDF) decomposition has been utilized to accelerate plane-wave …
[HTML][HTML] Version 2.0. 0-M-SPARC: Matlab-simulation package for ab-initio real-space calculations
M-SPARC is a Matlab code for performing ab initio Kohn–Sham Density Functional Theory
simulations. Version 2.0. 0 of the software further extends its capability to include relativistic …
simulations. Version 2.0. 0 of the software further extends its capability to include relativistic …
Excitonic Effects of the Excited-State Photocatalytic Reaction at the Molecule/Metal Oxide Interface
L Wang, X Liu, L Wan, Y Gao, X Wang… - The Journal of …, 2024 - ACS Publications
Excitonic effects caused by the Coulomb interaction between electrons and holes play a
crucial role in photocatalysis at the molecule/metal oxide interface. As an ideal model for …
crucial role in photocatalysis at the molecule/metal oxide interface. As an ideal model for …
Machine Learning K-Means Clustering in Interpolative Separable Density Fitting Algorithm: Advancing Accurate and Efficient Cubic-Scaling Density Functional …
Density functional perturbation theory (DFPT) is a crucial tool for accurately describing lattice
dynamics. The adaptively compressed polarizability (ACP) method reduces the …
dynamics. The adaptively compressed polarizability (ACP) method reduces the …
An efficient implementation of analytical nuclear gradients for linear-response time-dependent density functional theory in the plane wave basis
We present an efficient implementation of the analytical nuclear gradient of linear-response
time-dependent density functional theory (LR-TDDFT) with the frozen core approximation …
time-dependent density functional theory (LR-TDDFT) with the frozen core approximation …