80 citations · 347 across the 11 of their papers we have counts for
11 papers
All-electron Dynamical Bethe-Salpeter Equation for Extended Systems with Atom-centered Orbital Basis
Ruiyi Zhou, Songrui Liu, Jianhang Xu +2
Solving Bethe-Salpeter equation (BSE) for the two-particle Green's function is the most widely used approach for taking into account the particle-hole (exciton) interaction in elec…
An Electronic Nematic Liquid in BaNiAs
Yi Yao, Roland Willa, Tom Lacmann +10
Understanding the organizing principles of interacting electrons and the emergence of novel electronic phases is a central endeavor of condensed matter physics. Electronic nematici…
Exact constraints and appropriate norms in machine learned exchange-correlation functionals
Kanun Pokharel, James W. Furness, Yi Yao +4
Machine learning techniques have received growing attention as an alternative strategy for developing general-purpose density functional approximations, augmenting the historically…
Electron dynamics in extended systems within real-time time-dependent density functional theory
Alina Kononov, Cheng-Wei Lee, Tatiane Pereira dos Santos +10
Due to a beneficial balance of computational cost and accuracy, real-time time-dependent density functional theory has emerged as a promising first-principles framework to describe…
Dynamics of Collective Modes in an unconventional Charge Density Wave system BaNiAs
Amrit Raj Pokharel, Vladimir Grigorev, Arjan Mejas +7
BaNiAs is a non-magnetic analogue of BaFeAs, the parent compound of a prototype pnictide high-temperature superconductor, displaying superconductivity alrea…
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…
Diffusion Quantum Monte Carlo Study of Martensitic Phase Transition: The Case of Phosphorene
Kyle G. Reeves, Yi Yao, Yosuke Kanai
Recent technical advances in dealing with finite-size errors make quantum Monte Carlo methods quite appealing for treating extended systems in electronic structure calculations, es…