1.3k citations · 1.9k across the 28 of their papers we have counts for
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Selected Coupled Cluster Guided by Selected Configuration Interaction
Minsik Cho, Troy Van Voorhis
Coupled Cluster (CC) theory is one of the most popular correlated wavefunction methods, yet the steep computational cost scaling of CC truncated at higher rank limits its applicati…
Ab Initio Free Energy Surfaces for Coupled Ion-Electron Transfer
Ethan Abraham, Martin Z. Bazant, Troy Van Voorhis
Although coupled ion-electron transfer (CIET) has emerged as a powerful framework to rationalize the kinetics of Faradaic reactions, its mechanism has lacked a fully microscopic, f…
Multiscale Embedding for Quantum Computing
Leah P. Weisburn, Minsik Cho, Moritz Bensberg +3
We present a novel multi-scale embedding scheme that links conventional QM/MM embedding and bootstrap embedding (BE) to allow simulations of large chemical systems on limited quant…
Very-Large-Scale GPU-Accelerated Nuclear Gradient of Time-Dependent Density Functional Theory with Tamm-Dancoff Approximation and Range-Separated Hybrid Functionals
Inkoo Kim, Daun Jeong, Leah Weisburn +11
Modern graphics processing units (GPUs) provide an unprecedented level of computing power. In this study, we present a high-performance, multi-GPU implementation of the analytical…
MP2-based composite extrapolation schemes can predict core-ionization energies for first-row elements with coupled-cluster level accuracy
Anton Morgunov, Henry K. Tran, Oinam Romesh Meitei +2
X-ray photoelectron spectroscopy (XPS) measures core-electron binding energies (CEBEs) to reveal element-specific insights into chemical environment and bonding. Accurate theoretic…
Diabatic valence-hole states in the C molecule: "Putting Humpty Dumpty together again"
Jun Jiang, Hong-Zhou Ye, Klaas Nauta +3
Despite the long history of spectroscopic studies of the C molecule, fundamental questions about its chemical bonding are still being hotly debated. The complex electronic stru…
Incremental Embedding: A Density Matrix Embedding Scheme for Molecules
Hong-Zhou Ye, Matthew Welborn, Nathan D. Ricke +1
The idea of using fragment embedding to circumvent the high computational scaling of accurate electronic structure methods while retaining high accuracy has been a long-standing go…
Triplet-Tuning: A Novel Family of Non-Empirical Exchange-Correlation Functionals
Zhou Lin, Troy Van Voorhis
In the framework of DFT, the lowest triplet excited state, T, can be evaluated using multiple formulations, the most straightforward of which are UDFT and TDDFT. Assuming the e…
Morphology of passivating organic ligands around a nanocrystal
Nadav Geva, James J. Shepherd, Lea Nienhaus +2
Semiconductor nanocrystals are a promising class of materials for a variety of novel optoelectronic devices, since many of their properties, such as the electronic gap and conducti…
A hybrid memory kernel approach for condensed phase non-adiabatic dynamics
Diptarka Hait, Michael G. Mavros, Troy Van Voorhis
The spin-boson model is a simplified Hamiltonian often used to study non-adiabatic dynamics in large condensed phase systems, even though it has not been solved in a fully analytic…
-SCF: A Direct Energy-targeting Method To Mean-field Excited States
Hong-Zhou Ye, Matthew Wellborn, Nathan D. Ricke +1
The mean-field solutions of electronic excited states are much less accessible than ground state (e.g.\ Hartree-Fock) solutions. Energy-based optimization methods for excited state…
An Accurate and Linear Scaling Method to Calculate Charge-Transfer Excitation Energies and Diabatic Couplings
Michele Pavanello, Troy Van Voorhis, Lucas Visscher +1
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we pres…
Nonlocal van der Waals density functional: The simpler the better
Oleg A. Vydrov, Troy Van Voorhis
We devise a nonlocal correlation energy functional that describes the entire range of dispersion interactions in a seamless fashion using only the electron density as input. The ne…
Dispersion interactions from a local polarizability model
Oleg A. Vydrov, Troy Van Voorhis
A local approximation for dynamic polarizability leads to a nonlocal functional for the long-range dispersion interaction energy via an imaginary-frequency integral. We analyze sev…