Booth GH - Search Results

1

A Bayesian inference framework for compression and prediction of quantum states.

Rath Y, Glielmo A, Booth GH. Rath Y, et al. Among authors: booth gh. J Chem Phys. 2020 Sep 28;153(12):124108. doi: 10.1063/5.0024570. J Chem Phys. 2020. PMID: 33003713

2

On the accuracy of density functional theory and wave function methods for calculating vertical ionization energies.

McKechnie S, Booth GH, Cohen AJ, Cole JM. McKechnie S, et al. Among authors: booth gh. J Chem Phys. 2015 May 21;142(19):194114. doi: 10.1063/1.4921037. J Chem Phys. 2015. PMID: 26001454

3

An excited-state approach within full configuration interaction quantum Monte Carlo.

Blunt NS, Smart SD, Booth GH, Alavi A. Blunt NS, et al. Among authors: booth gh. J Chem Phys. 2015 Oct 7;143(13):134117. doi: 10.1063/1.4932595. J Chem Phys. 2015. PMID: 26450302

4

Assessment of multireference approaches to explicitly correlated full configuration interaction quantum Monte Carlo.

Kersten JA, Booth GH, Alavi A. Kersten JA, et al. Among authors: booth gh. J Chem Phys. 2016 Aug 7;145(5):054117. doi: 10.1063/1.4959245. J Chem Phys. 2016. PMID: 27497549

5

From plane waves to local Gaussians for the simulation of correlated periodic systems.

Booth GH, Tsatsoulis T, Chan GK, Grüneis A. Booth GH, et al. J Chem Phys. 2016 Aug 28;145(8):084111. doi: 10.1063/1.4961301. J Chem Phys. 2016. PMID: 27586908

6

A comparison between quantum chemistry and quantum Monte Carlo techniques for the adsorption of water on the (001) LiH surface.

Tsatsoulis T, Hummel F, Usvyat D, Schütz M, Booth GH, Binnie SS, Gillan MJ, Alfè D, Michaelides A, Grüneis A. Tsatsoulis T, et al. Among authors: booth gh. J Chem Phys. 2017 May 28;146(20):204108. doi: 10.1063/1.4984048. J Chem Phys. 2017. PMID: 28571392 Free PMC article.

7

Density matrices in full configuration interaction quantum Monte Carlo: Excited states, transition dipole moments, and parallel distribution.

Blunt NS, Booth GH, Alavi A. Blunt NS, et al. Among authors: booth gh. J Chem Phys. 2017 Jun 28;146(24):244105. doi: 10.1063/1.4986963. J Chem Phys. 2017. PMID: 28668027

8

Energy-weighted density matrix embedding of open correlated chemical fragments.

Fertitta E, Booth GH. Fertitta E, et al. Among authors: booth gh. J Chem Phys. 2019 Jul 7;151(1):014115. doi: 10.1063/1.5100290. J Chem Phys. 2019. PMID: 31272181

9

Efficient and stochastic multireference perturbation theory for large active spaces within a full configuration interaction quantum Monte Carlo framework.

Anderson RJ, Shiozaki T, Booth GH. Anderson RJ, et al. Among authors: booth gh. J Chem Phys. 2020 Feb 7;152(5):054101. doi: 10.1063/1.5140086. J Chem Phys. 2020. PMID: 32035465

10

Recent developments in the PySCF program package.

Sun Q, Zhang X, Banerjee S, Bao P, Barbry M, Blunt NS, Bogdanov NA, Booth GH, Chen J, Cui ZH, Eriksen JJ, Gao Y, Guo S, Hermann J, Hermes MR, Koh K, Koval P, Lehtola S, Li Z, Liu J, Mardirossian N, McClain JD, Motta M, Mussard B, Pham HQ, Pulkin A, Purwanto W, Robinson PJ, Ronca E, Sayfutyarova ER, Scheurer M, Schurkus HF, Smith JET, Sun C, Sun SN, Upadhyay S, Wagner LK, Wang X, White A, Whitfield JD, Williamson MJ, Wouters S, Yang J, Yu JM, Zhu T, Berkelbach TC, Sharma S, Sokolov AY, Chan GK. Sun Q, et al. Among authors: booth gh. J Chem Phys. 2020 Jul 14;153(2):024109. doi: 10.1063/5.0006074. J Chem Phys. 2020. PMID: 32668948

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