1.3k citations · 1.9k across the 28 of their papers we have counts for
29 papers
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…
Modeling the Effect of C/O Ratio on Complex Carbon Chemistry in Cold Molecular Clouds
Alex N. Byrne, Christopher N. Shingledecker, Edwin A. Bergin +5
Elemental abundances, which are often depleted with respect to the solar values, are important input parameters for kinetic models of interstellar chemistry. In particular, the amo…
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…
Effective reorganization energy for electron transfer
Ethan Abraham, Junghyun Yoon, Troy Van Voorhis +1
The Marcus theory expression for the rate of non-adiabatic electron transfer is widely used across a range of physical conditions. Although Marcus theory defines the reorganization…
Clifford circuit based heuristic optimization of fermion-to-qubit mappings
Jeffery Yu, Yuan Liu, Sho Sugiura +2
Simulation of interacting fermionic Hamiltonians is one of the most promising applications of quantum computers. However, the feasibility of analysing fermionic systems with a quan…
Unification of Finite Symmetries in Simulation of Many-body Systems on Quantum Computers
Victor M. Bastidas, Nathan Fitzpatrick, K. J. Joven +5
Symmetry is fundamental in the description and simulation of quantum systems. Leveraging symmetries in classical simulations of many-body quantum systems can results in significant…
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…
High ground state overlap via quantum embedding methods
Mihael Erakovic, Freek Witteveen, Dylan Harley +7
Quantum computers can accurately compute ground state energies using phase estimation, but this requires a guiding state that has significant overlap with the true ground state. Fo…
Exciton Fission Enhanced Silicon Solar Cell
Narumi Nagaya, Kangmin Lee, Collin F. Perkinson +12
While silicon solar cells dominate global photovoltaic energy production, their continued improvement is hindered by the single junction limit. One potential solution is to use mol…
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…
Understanding Trap States in InP and GaP Quantum Dots Through Density Functional Theory
Ezra Alexander, Matthias Kick, Alexandra McIsaac +1
The widespread application of III-V colloidal quantum dots (QDs) as non-toxic, highly tunable emitters is stymied by their high density of trap states. Here, we utilize density fun…
Broad Yet Narrow: Super-resolution techniques to simulate electronic spectra of large molecular systems
Matthias Kick, Ezra Alexander, Anton Beiersdorfer +1
An accurate treatment of electronic spectra in large systems with a technique such as time dependent density functional theory (TDDFT) is computationally challenging. Due to the Ny…
Electron correlation in 2D periodic systems
Oinam Romesh Meitei, Troy Van Voorhis
Given the growing significance of 2D materials in various optoelectronic applications, it is imperative to have simulation tools that can accurately and efficiently describe electr…
Periodic Bootstrap Embedding
Oinam Romesh Meitei, Troy Van Voorhis
Bootstrap embedding (BE) is a recently developed electronic structure method that has shown great success at treating electron correlation in molecules. Here, we extend BE to treat…
Bootstrap Embedding on a Quantum Computer
Yuan Liu, Oinam R. Meitei, Zachary E. Chin +4
We extend molecular bootstrap embedding to make it appropriate for implementation on a quantum computer. This enables solution of the electronic structure problem of a large molecu…
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…
Understanding disorder in 2D materials: the case of carbon doping of Silicene
Ricardo Pablo-Pedro, Miguel Angel Magana-Fuentes, Marcelo Videa +4
We investigate the effect of lattice disorder and local correlation effects in finite and periodic silicene structures caused by carbon doping using first-principles calculations.…
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…
Exploring Low Internal Reorganization Energies for Silicene Nanoclusters
Ricardo Pablo-Pedro, Hector Lopez-Rios, Jose-L Mendoza-Cortes +4
High-performance materials rely on small reorganization energies to facilitate both charge separation and charge transport. Here, we performed DFT calculations to predict small reo…
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…