Publications by authors named "Alec White"

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Use of Multigrids to Reduce the Cost of Performing Interpolative Separable Density Fitting.
Kori E Smyser, Alec White, Sandeep Sharma

J Phys Chem A· September 2024

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Quantum computation of stopping power for inertial fusion target design.
Nicholas C Rubin, Dominic W Berry, Alina Kononov, Fionn D Malone, Tanuj Khattar, Alec White

Proc Natl Acad Sci U S A· June 2024

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Fast Emulation of Fermionic Circuits with Matrix Product States.
Justin Provazza, Klaas Gunst, Huanchen Zhai, Garnet K-L Chan, Toru Shiozaki, Alec F White

J Chem Theory Comput· May 2024

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Quantum harmonic free energies for biomolecules and nanomaterials.
Alec F White, Chenghan Li, Xing Zhang, Garnet Kin-Lic Chan

Nat Comput Sci· April 2023

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Fast Exchange with Gaussian Basis Set Using Robust Pseudospectral Method.
Sandeep Sharma, Alec F White, Gregory Beylkin

J Chem Theory Comput· December 2022

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Reliably assessing the electronic structure of cytochrome P450 on today's classical computers and tomorrow's quantum computers.
Joshua J Goings, Alec White, Joonho Lee, Christofer S Tautermann, Matthias Degroote

Proc Natl Acad Sci U S A· September 2022

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Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package.
Evgeny Epifanovsky, Andrew T B Gilbert, Xintian Feng, Joonho Lee, Yuezhi Mao, Alec F White

J Chem Phys· August 2021

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Conservation laws in coupled cluster dynamics at finite temperature.
Ruojing Peng, Alec F White, Huanchen Zhai, Garnet Kin-Lic Chan

J Chem Phys· July 2021

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Correction to "Time-Dependent Coupled Cluster Theory on the Keldysh Contour for Nonequilibrium Systems".
Alec F White, Garnet Kin-Lic Chan

J Chem Theory Comput· April 2021

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Erratum: "Finite-temperature coupled cluster: Efficient implementation and application to prototypical systems" [J. Chem. Phys. 152, 224104 (2020)].
Alec F White, Garnet Kin-Lic Chan

J Chem Phys· April 2021

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A coupled cluster framework for electrons and phonons.
Alec F White, Yang Gao, Austin J Minnich, Garnet Kin-Lic Chan

J Chem Phys· December 2020

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Recent developments in the PySCF program package.
Qiming Sun, Xing Zhang, Samragni Banerjee, Peng Bao, Marc Barbry, Alec White

J Chem Phys· July 2020

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Finite-temperature coupled cluster: Efficient implementation and application to prototypical systems.
Alec F White, Garnet Kin-Lic Chan

J Chem Phys· June 2020

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Generalized single excitation configuration interaction: an investigation into the impact of the inclusion of non-orthogonality on the calculation of core-excited states.
Katherine J Oosterbaan, Alec F White, Diptarka Hait, Martin Head-Gordon

Phys Chem Chem Phys· April 2020

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Time-Dependent Coupled Cluster Theory on the Keldysh Contour for Nonequilibrium Systems.
Alec F White, Garnet Kin-Lic Chan

J Chem Theory Comput· November 2019

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Non-Orthogonal Configuration Interaction with Single Substitutions for Core-Excited States: An Extension to Doublet Radicals.
Katherine J Oosterbaan, Alec F White, Martin Head-Gordon

J Chem Theory Comput· May 2019

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Correction to A Time-Dependent Formulation of Coupled-Cluster Theory for Many-Fermion Systems at Finite Temperature.
Alec F White, Garnet Kin-Lic Chan

J Chem Theory Comput· April 2019

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A Time-Dependent Formulation of Coupled-Cluster Theory for Many-Fermion Systems at Finite Temperature.
Alec F White, Garnet Kin-Lic Chan

J Chem Theory Comput· November 2018

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Erratum: "Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states" [J. Chem. Phys. 149, 044116 (2018)].
Katherine J Oosterbaan, Alec F White, Martin Head-Gordon

J Chem Phys· October 2018

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Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states.
Katherine J Oosterbaan, Alec F White, Martin Head-Gordon

J Chem Phys· July 2018

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Second order Møller-Plesset and coupled cluster singles and doubles methods with complex basis functions for resonances in electron-molecule scattering.
Alec F White, Evgeny Epifanovsky, C William McCurdy, Martin Head-Gordon

J Chem Phys· June 2017

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Stabilizing potentials in bound state analytic continuation methods for electronic resonances in polyatomic molecules.
Alec F White, Martin Head-Gordon, C William McCurdy

J Chem Phys· January 2017

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Simulating the absorption spectra of helium clusters (N = 70, 150, 231, 300) using a charge transfer correction to superposition of fragment single excitations.
Qinghui Ge, Yuezhi Mao, Alec F White, Evgeny Epifanovsky, Kristina D Closser

J Chem Phys· January 2017

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Probing Ionic Complexes of Ethylene and Acetylene with Vacuum-Ultraviolet Radiation.
Biswajit Bandyopadhyay, Tamar Stein, Yigang Fang, Oleg Kostko, Alec White

J Phys Chem A· July 2016

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Restricted and unrestricted non-Hermitian Hartree-Fock: Theory, practical considerations, and applications to metastable molecular anions.
Alec F White, C William McCurdy, Martin Head-Gordon

J Chem Phys· August 2015

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