544 citations · 776 across the 10 of their papers we have counts for
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GPGPU Acceleration of All-Electron Electronic Structure Theory Using Localized Numeric Atom-Centered Basis Functions
William Huhn, Björn Lange, Victor Wen-zhe Yu +2
We present an implementation of all-electron density-functional theory for massively parallel GPGPU-based platforms, using localized atom-centered basis functions and real-space in…
ELSI -- An Open Infrastructure for Electronic Structure Solvers
Victor Wen-zhe Yu, Carmen Campos, William Dawson +16
Routine applications of electronic structure theory to molecules and periodic systems need to compute the electron density from given Hamiltonian and, in case of non-orthogonal bas…
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…
Formation of Graphene atop a Si adlayer on the C-face of SiC
Jun Li, Qingxiao Wang, Guowei He +6
The structure of the SiC(000-1) surface, the C-face of the {0001} SiC surfaces, is studied as a function of temperature and of pressure in a gaseous environment of disilane (Si2H6)…