30 citations · 96 across the 8 of their papers we have counts for
8 papers
Optical activity of chiral excitons
Peter C. Sercel, Matthew P. Hautzinger, Ruyi Song +2
Recent activity in the area of chiroptical phenomena has been focused on the connection between structural asymmetry, electron spin configuration and light matter interactions in c…
All-electron BSE@GW method with Numeric Atom-Centered Orbitals for Extended Systems
Ruiyi Zhou, Yi Yao, Volker Blum +2
Green's function theory has emerged as a powerful many-body approach not only in condensed matter physics but also in quantum chemistry in recent years. We have developed a new all…
First-Principles Approach for Coupled Quantum Dynamics of Electrons and Protons in Heterogeneous Systems
Jianhang Xu, Ruiyi Zhou, Tao E. Li +3
The coupled quantum dynamics of electrons and protons is ubiquitous in many dynamical processes involving light-matter interaction, such as solar energy conversion in chemical syst…
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…
Nuclear-Electronic Orbital Approach to Quantization of Protons in Periodic Electronic Structure Calculations
Jianhang Xu, Ruiyi Zhou, Zhen Tao +4
The nuclear-electronic orbital (NEO) method is a well-established approach for treating nuclei quantum mechanically in molecular systems beyond the usual Born-Oppenheimer approxima…
Large scale quantum chemistry with Tensor Processing Units
Ryan Pederson, John Kozlowski, Ruyi Song +8
We demonstrate the use of Google's cloud-based Tensor Processing Units (TPUs) to accelerate and scale up conventional (cubic-scaling) density functional theory (DFT) calculations.…
Localized resolution of identity approach to the analytical gradients of random-phase approximation ground-state energy: algorithm and benchmarks
Muhammad N. Tahir, Tong Zhu, Honghui Shang +3
We develop and implement a formalism which enables calculating the analytical gradients of particle-hole random-phase approximation (RPA) ground-state energy with respect to the at…
Accurate Frozen Core Approximation for All-Electron Density-Functional Theory
Victor Wen-zhe Yu, Jonathan Moussa, Volker Blum
We implement and benchmark the frozen core approximation, a technique commonly adopted in electronic structure theory to reduce the computational cost by means of mathematically fi…