1.2k citations · 1.6k across the 19 of their papers we have counts for
20 papers
Hartree-Fock Limit for Energies in Solids
Jānis Užulis, Andris Gulans
This study establishes a route to the Hartree--Fock (HF) limit for molecules and solids within the linearized augmented plane wave (LAPW) framework. We remove current limitations o…
An exciting approach to theoretical spectroscopy
Martí Raya-Moreno, Alexander Buccheri, Noah Alexy Dasch +27
Theoretical spectroscopy, and more generally, electronic-structure theory, are powerful concepts for describing the complex many-body interactions in materials. They comprise a var…
Precision benchmarks for solids: G0W0 calculations with different basis sets
Maryam Azizi, Francisco A. Delesma, Matteo Giantomassi +10
The GW approximation within many-body perturbation theory is the state of the art for computing quasiparticle energies in solids. Typically, Kohn-Sham (KS) eigenvalues and eigenfun…
Scalar relativistic effects with Multiwavelets: Implementation and benchmark
Anders Brakestad, Stig Rune Jensen, Christian Tantardini +6
The importance of relativistic effects in quantum chemistry is widely recognized, not only for heavier elements but throughout the periodic table. At the same time, relativistic ef…
Accurate and efficient treatment of spin-orbit coupling via second variation employing local orbitals
Cecilia Vona, Sven Lubeck, Hannah Kleine +2
A new method is presented that allows for efficient evaluation of spin-orbit coupling (SOC) in density-functional theory calculations. In the so-called second-variational scheme, w…
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…
Influence of spin-orbit coupling on chemical bonding
Andris Gulans, Claudia Draxl
The influence of spin-orbit interaction on chemical bonds in elemental solids and homonuclear dimers is analyzed by means of density-functional-theory calculations. Employing highl…
Radial Kohn-Sham problem via integral-equation approach
Jānis Užulis, Andris Gulans
We present a numerical tool for solving the non-relativistic Kohn-Sham problem for spherically-symmetric atoms. It treats the Schrödinger equation as an integral equation relying h…
Adaptively compressed exchange in LAPW
Davis Zavickis, Kristians Kacars, Jānis Cīmurs +1
We present an implementation of the adaptively compressed exchange (ACE) operator in the LAPW formalism. ACE is a low-rank representation of the Fock exchange that avoids any loss…
Numerical Quality Control for DFT-based Materials Databases
Christian Carbogno, Kristian Sommer Thygesen, Björn Bieniek +10
Electronic-structure theory is a strong pillar of materials science. Many different computer codes that employ different approaches are used by the community to solve various scien…
Robust mixing in self-consistent linearized augmented planewave calculations
Jongmin Kim, Andris Gulans, Claudia Draxl
We devise a mixing algorithm for full-potential (FP) all-electron calculations in the linearized augmented planewave (LAPW) method. Pulay's direct inversion in the iterative subspa…
Work-function modification of PEG(thiol) adsorbed on the Au(111) surface: A first-principles study
Jongmin Kim, Andris Gulans, Claudia Draxl
The possibility of modifying the work function of electrodes is important for optimizing the energy barriers for charge-injection (extraction) at the interface to an organic materi…
Maximally localized Wannier functions within the (L)APW+LO method
Sebastian Tillack, Andris Gulans, Claudia Draxl
We present a robust algorithm that computes (maximally localized) Wannier functions (WFs) without the need of providing an initial guess. Instead, a suitable starting point is cons…
Electronic and optical excitations at the pyridine/ZnO(100) hybrid interface
Olga Turkina, Dmitrii Nabok, Andris Gulans +2
By combining all-electron density-functional theory with many-body perturbation theory, we investigate a prototypical inorganic/organic hybrid system, composed of pyridine molecule…
The LDA-1/2 method applied to atoms and molecules
Ronaldo Rodrigues Pela, Andris Gulans, Claudia Draxl
The LDA-1/2 method has proven to be a viable approach for calculating band gaps of semiconductors. To address its accuracy for finite systems, we apply LDA-1/2 to atoms and the mol…
Microhartree Precision in Density-Functional-Theory Calculations
Andris Gulans, Anton Kozhevnikov, Claudia Draxl
To address ultimate precision in density-functional-theory calculations we employ the full-potential linearized augmented planewave + local-orbital (LAPW+lo) method and justify its…
Accurate all-electron quasiparticle energies employing the full-potential augmented planewave method
Dmitrii Nabok, Andris Gulans, Claudia Draxl
The approach of many-body perturbation theory (MBPT) has become a common tool for calculating the electronic structure of materials. However, with increasing number of publish…
Are we van der Waals ready?
T. Björkman, A. Gulans, A. V. Krasheninnikov +1
We apply a range of density-functional-theory-based methods capable of describing van der Waals interactions to weakly bonded layered solids in order to investigate their accuracy…
Van der Waals bonding in layered compounds from advanced first-principles calculations
T. Björkman, A. Gulans, A. V. Krasheninnikov +1
Although the precise microscopic knowledge of van der Waals interactions is crucial for understanding bonding in weakly bonded layered compounds, very little quantitative informati…
Adsorption structures of phenol on the Si(001)-(2 \times 1) surface calculated using density functional theory
Karen Johnston, Andris Gulans, Tuukka Verho +1
Several dissociated and two non-dissociated adsorption structures of the phenol molecule on the Si(001)-(2 \times 1) surface are studied using density functional theory with variou…