Pushing the frontiers of modeling excited electronic states and dynamics to accelerate materials engineering and design

Kang, Kisung; Kononov, Alina; Lee, Cheng-Wei; Leveillee, Joshua; Shapera, Ethan P.; Zhang, Xiao; Schleife, André

doi:10.1016/j.commatsci.2019.01.004

Cited by 27 publications

(18 citation statements)

References 133 publications

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“…GW began to flourish at the beginning of the 21st century and two reviews succinctly summarized the state of the field until then (Aulbur et al, 2000; Onida et al, 2002). Our review bridges the ensuing gap of almost 20 years, after which only several more specialized reviews addressed different aspects and applications of GW calculations (Rinke et al, 2008a; Giantomassi et al, 2011; Ping et al, 2013; Bruneval and Gatti, 2014; Faber et al, 2014; Marom, 2017; Gerosa et al, 2018a; Kang et al, 2019), and complements a recent review (Reining, 2017).…”

Section: Introductionmentioning

confidence: 63%

The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy

2019

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The GW approximation in electronic structure theory has become a widespread tool for predicting electronic excitations in chemical compounds and materials. In the realm of theoretical spectroscopy, the GW method provides access to charged excitations as measured in direct or inverse photoemission spectroscopy. The number of GW calculations in the past two decades has exploded with increased computing power and modern codes. The success of GW can be attributed to many factors: favorable scaling with respect to system size, a formal interpretation for charged excitation energies, the importance of dynamical screening in real systems, and its practical combination with other theories. In this review, we provide an overview of these formal and practical considerations. We expand, in detail, on the choices presented to the scientist performing GW calculations for the first time. We also give an introduction to the many-body theory behind GW , a review of modern applications like molecules and surfaces, and a perspective on methods which go beyond conventional GW calculations. This review addresses chemists, physicists and material scientists with an interest in theoretical spectroscopy. It is intended for newcomers to GW calculations but can also serve as an alternative perspective for experts and an up-to-date source of computational techniques.

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Section: Introductionmentioning

confidence: 63%

The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy

2019

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“…( 1), for the electronic system because of its exceptional numerical accuracy for simulations of extended systems over thousands of time steps. 13,56 In the beginning of the timedependent simulation, each projectile ion starts 25 a 0 away from the graphene layer; it approaches and traverses the graphene at a constant velocity along a normal trajectory (see inset of Fig. 3).…”

Section: A Time-dependent Density Functional Theorymentioning

confidence: 99%

Electron cascades and secondary electron emission in graphene under energetic ion irradiation

et al. 2021

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“…The initially ground-state graphene contained 112 carbon atoms, electron-ion interactions were described by HSCV pseudopotentials [45], exchange and correlation was treated with the adiabatic local density approximation [46,47], and the large supercells allowed Brillouin zone sampling of the Γ-point only. A 100 Ry planewave cutoff energy and a 150 a 0 vacuum were previously found to achieve good convergence for electron emission in this system [37], and a time step of 1.0 as with the enforced time-reversal symmetry integrator [48,49] was previously shown to evolve similar systems accurately [33,50]. All TDDFT calculations were performed using the Qbox/Qb@ll code [49,51].…”

Section: Methodsmentioning

confidence: 99%

First-principles simulation of light-ion microscopy of graphene

Kononov¹,

Alexandra²,

Baczewski³

et al. 2022

Preprint

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The extreme sensitivity of 2D materials to defects and nanostructure requires precise imaging techniques to verify desirable features. Helium-ion beams have emerged as a promising materials imaging tool, achieving up to 20 times higher resolution and 10 times larger depth-of-field than conventional or environmental scanning electron microscopes. Here, we offer first-principles theoretical insights to advance ion-beam imaging of atomically thin materials by performing real-time time-dependent density functional theory simulations of single impacts of 10 -200 keV light ions in free-standing graphene. We predict that detecting electrons emitted from the back of the material (the side from which the ion exits) would result in up to 3 times higher signal and up to 5 times higher contrast images, further motivating 2D materials as especially compelling targets for ionbeam microscopy. We also find that the charge induced in the graphene equilibrates on a sub-fs time scale, leading to only slight disturbances in the carbon lattice that are unlikely to damage the atomic structure for any of the beam parameters investigated here.

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Pushing the frontiers of modeling excited electronic states and dynamics to accelerate materials engineering and design

Cited by 27 publications

References 133 publications

The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy

The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy

Electron cascades and secondary electron emission in graphene under energetic ion irradiation

First-principles simulation of light-ion microscopy of graphene

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