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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…