205 citations · 1.1k across the 16 of their papers we have counts for
16 papers
Roadmap on Advancements of the FHI-aims Software Package
Joseph W. Abbott, Carlos Mera Acosta, Alaa Akkoush +203
Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accurac…
Solvers for Large-Scale Electronic Structure Theory: ELPA and ELSI
Petr Karpov, Andreas Marek, Tobias Melson +14
In this contribution, we give an overview of the ELPA library and ELSI interface, which are crucial elements for large-scale electronic structure calculations in FHI-aims. ELPA is…
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,…
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…
Molecular NMR shieldings, J-couplings, and magnetizabilities from numeric atom-centered orbital based density-functional calculations
Raul Laasner, William Huhn, Johannes Colell +4
We describe an accurate and scalable implementation for the computation of molecular nuclear magnetic resonance shieldings, J-couplings, and magnetizabilities within nonrelativisti…
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…
ELSI: A Unified Software Interface for Kohn-Sham Electronic Structure Solvers
Victor Wen-zhe Yu, Fabiano Corsetti, Alberto García +12
Solving the electronic structure from a generalized or standard eigenproblem is often the bottleneck in large scale calculations based on Kohn-Sham density-functional theory. This…
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…
The Elephant in the Room of Density Functional Theory Calculations
Stig Rune Jensen, Santanu Saha, José A. Flores-Livas +4
Using multiwavelets, we have obtained total energies and corresponding atomization energies for the GGA-PBE and hybrid-PBE0 density functionals for a test set of 211 molecules with…
First Principles Calculation of Elastic Moduli of Early-Late Transition Metal Alloys
William Paul Huhn, Michael Widom, Andrew M. Cheung +3
Motivated by interest in the elastic properties of high strength amorphous metals, we examine the elastic properties of select crystalline phases. Using first principles methods, w…
Prediction of A2 to B2 Phase Transition in the High Entropy Alloy MoNbTaW
William Paul Huhn, Michael Widom
In this paper we show that an effective Hamiltonian fit with first principles calculations predicts an order/disorder transition occurs in the high entropy alloy MoNbTaW. Using the…
Hybrid Monte Carlo/molecular dynamics simulation of a refractory metal high entropy alloy
Michael Widom, William Paul Huhn, Soumyadipta Maiti +1
The high entropy alloy containing refractory metals Mo-Nb-Ta-W has a body centered cubic structure, which is not surprising given the complete mutual solubility in BCC solid soluti…
First Principles Modeling of the Temperature Dependent Ternary Phase Diagram for the Cu-Pd-S System
William Paul Huhn, Michael Widom, Michael C. Gao
As an aid to the development of hydrogen separation membranes, we predict the temperature dependent phase diagrams using first principles calculations combined with thermodynamic p…
A Free Energy Model of Boron Carbide
William P. Huhn, Michael Widom
The assessed phase diagram of the boron-carbon system contains a single non-stoichiometric boron-carbide phase of rhombohedral symmetry with a broad, thermodynamically improbable,…
Prediction of Orientational Phase Transition in Boron Carbide
Michael Widom, William Paul Huhn
The assessed binary phase diagram of boron-carbon exhibits a single alloy phase designated "B4C" with rhombohedral symmetry occupying a broad composition range that falls just shor…