843 citations · 3.7k across the 35 of their papers we have counts for
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Performance of Tkatchenko-Scheffler Dispersion Method with Updated van der Waals Radii: Importance for Alkali-Containing Systems
Aaron M. Schankler, Ruyi Song, Sampreeti Bhattacharya +5
The Tkatchenko-Scheffler (TS) pairwise method to calculate dispersion interactions is a widely used approach to incorporate missing long-range van der Waals contributions in semilo…
Roadmap on Electronic Structure Codes in the Exascale Era
Vikram Gavini, Stefano Baroni, Volker Blum +38
Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state…
The FHI-aims Code: All-electron, ab initio materials simulations towards the exascale
Volker Blum, Mariana Rossi, Sebastian Kokott +1
FHI-aims is a quantum mechanics software package based on numeric atom-centered orbitals (NAOs) with broad capabilities for all-electron electronic-structure calculations and ab in…
Boron nitride on SiC(0001)
You-Ron Lin, Markus Franke, Shayan Parhizkar +8
In the field of van der Waals heterostructures, the twist angle between stacked two-dimensional (2D) layers has been identified to be of utmost importance for the properties of the…
All-electron periodic implementation with numerical atomic orbital basis functions: algorithm and benchmarks
Xinguo Ren, Florian Merz, Hong Jiang +5
We present an all-electron, periodic {\GnWn} implementation within the numerical atomic orbital (NAO) basis framework. A localized variant of the resolution-of-the-identity (RI) ap…
The CECAM Electronic Structure Library and the modular software development paradigm
Micael J. T. Oliveira, Nick Papior, Yann Pouillon +34
First-principles electronic structure calculations are very widely used thanks to the many successful software packages available. Their traditional coding paradigm is monolithic,…
Pentacene and Tetracene Molecules and Films on H/Si(111): Level Alignment from Hybrid Density Functional Theory
Svenja M. Janke, Mariana Rossi, Sergey V. Levchenko +3
The electronic properties of hybrid organic-inorganic semiconductor interfaces depend strongly on the alignment of the electronic carrier levels in the organic/inorganic components…
MatD3: A Database and Online Presentation Package for Research Data Supporting Materials Discovery, Design, and Dissemination
Raul Laasner, Xiaochen Du, Aditya Tanikanti +5
The discovery of new materials as well as the determination of a vast set of materials properties for science and technology is a fast growing field of research, with contributions…
The (33)-SiC-() Reconstruction: Atomic Structure of the Graphene Precursor Surface from a Large-Scale First-Principles Structure Search
Jan Kloppenburg, Lydia Nemec, Björn Lange +2
Silicon carbide (SiC) is an excellent substrate for growth and manipulation of large scale, high quality epitaxial graphene. On the carbon face (the () or $(…
Ab Initio Bethe-Salpeter Equation Approach to Neutral Excitations in Molecules with Numeric Atom-Centered Orbitals
Chi Liu, Jan Kloppenburg, Xinguo Ren +3
The Bethe-Salpeter equation (BSE) based on GW quasiparticle levels is a successful approach for calculating the optical gaps and spectra of solids and also for predicting the neutr…
Tunable Semiconductors: Control over Carrier States and Excitations in Layered Hybrid Organic-Inorganic Perovskites
Chi Liu, William Huhn, Ke-Zhao Du +6
For a class of 2D hybrid organic-inorganic perovskite semiconductors based on -conjugated organic cations, we predict quantitatively how varying the organic and inorganic compon…
103-Compound Band Structure Benchmark of Post-SCF Spin-Orbit Coupling Treatments in Density-Functional Theory
William P. Huhn, Volker Blum
We quantify the accuracy of different non-self-consistent and self-consistent spin-orbit coupling (SOC) treatments in Kohn-Sham and hybrid density-functional theory by providing a…
Towards rational design of carbon nitride photocatalysts: Identification of cyanamide "defects" as catalytically relevant sites
Vincent Wing-hei Lau, Igor Moudrakovski, Tiago Botari +6
The heptazine-based polymer melon (also known as graphitic carbon nitride, g-C3N4), is a promising photocatalyst for hydrogen evolution. Nonetheless, attempts to improve its inhere…
Why graphene growth is very different on the C face than on the Si face of SiC: Insights from surface equilibria and the (33)-3C-SiC() reconstruction
Lydia Nemec, Florian Lazarevic, Patrick Rinke +2
We address the stability of the surface phases that occur on the C-side of 3C-SiC() at the onset of graphene formation. In this growth range, experimental…
Length Dependence of Ionization Potentials of Trans-Acetylenes: Internally-Consistent DFT/GW Approach
Max Pinheiro, Marilia J. Caldas, Patrick Rinke +2
We follow the evolution of the Ionization Potential (IP) for the paradigmatic quasi-one-dimensional trans-acetylene family of conjugated molecules, from short to long oligomers and…
Approaching ideal graphene: The structure of hydrogen-intercalated graphene on 6H-SiC(0001)
J. Sforzini, L. Nemec, T. Denig +9
We measure the adsorption height of hydrogen-intercalated quasi-free-standing monolayer graphene on the (0001) face of 6H silicon carbide by the normal incidence x-ray standing wav…
Embedded-Cluster Calculations in a Numeric Atomic Orbital Density-Functional Theory Framework
Daniel Berger, Andrew J. Logsdail, Harald Oberhofer +6
We integrate the all-electron electronic structure code FHI-aims into the general ChemShell package for solid-state embedding (QM/MM) calculations. A major undertaking in this inte…
Thermodynamic equilibrium conditions of graphene films on SiC
Lydia Nemec, Volker Blum, Patrick Rinke +1
First-principles surface phase diagrams reveal that epitaxial monolayer graphene films on the Si side of 3C-SiC(111) can exist as thermodynamically stable phases in a narrow range…
Large-scale surface reconstruction energetics of Pt(100) and Au(100) by all-electron DFT
Paula Havu, Volker Blum, Ville Havu +2
The low-index surfaces of Au and Pt all tend to reconstruct, a fact that is of key importance in many nanostructure, catalytic, and electrochemical applications. Remarkably, some s…
On the accuracy of first-principles lateral interactions: Oxygen at Pd(100)
Yongsheng Zhang, Volker Blum, Karsten Reuter
We employ a first-principles lattice-gas Hamiltonian (LGH) approach to determine the lateral interactions between O atoms adsorbed on the Pd(100) surface. With these interactions w…
Extending holographic LEED to ordered small unit cell superstructures
K. Reuter, J. A. Vamvakas, D. K. Saldin +5
Following on the success of the recent application of holographic LEED to the determination of the 3D atomic geometry of Si adatoms on a SiC(111) p(3x3) surface, which enabled that…