57 citations · 87 across the 2 of their papers we have counts for
5 papers
All-electron periodic implementation with numerical atomic orbital basis functions: algorithm and benchmarks
Xinguo Ren, Florian Merz, Hong Jiang +5
We present an all-electron, periodic {\GnWn} implementation within the numerical atomic orbital (NAO) basis framework. A localized variant of the resolution-of-the-identity (RI) ap…
Ab Initio Bethe-Salpeter Equation Approach to Neutral Excitations in Molecules with Numeric Atom-Centered Orbitals
Chi Liu, Jan Kloppenburg, Xinguo Ren +3
The Bethe-Salpeter equation (BSE) based on GW quasiparticle levels is a successful approach for calculating the optical gaps and spectra of solids and also for predicting the neutr…
Propagation of maximally localized Wannier functions in real-time TDDFT
Dillon C. Yost, Yi Yao, Yosuke Kanai
Real-time, time-dependent density functional theory (RT-TDDFT) has gained popularity as a first-principles approach to study a variety of excited-state phenomena such as optical ex…
K-shell Core Electron Excitations in the Electronic Stopping of Protons in Water
Yi Yao, Dillon C. Yost, Yosuke Kanai
Developing a detailed understanding for the role of core electron excitation in liquid water under proton irradiation has become important due to the growing use of proton beams in…
Examining real-time TDDFT non-equilibrium simulations for the calculation of electronic stopping power
Dillon C. Yost, Yi Yao, Yosuke Kanai
In ion irradiation processes, electronic stopping power describes the energy transfer rate from the irradiating ion to the target material's electrons. Due to the scarcity and sign…