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A Reusable Library for Second-Order Orbital Optimization Using the Trust Region Method
Jonas Greiner, Ida-Marie Høyvik, Susi Lehtola +1
We present a reusable, open-source software implementation of the second-order trust region algorithm in the new OpenTrustRegion library. We apply the implementation to the general…
Atomic Confinement Potentials and the Generation of Numerical Atomic Orbitals
Hugo Åström, Susi Lehtola
We aim to develop novel reusable open source infrastructure [Lehtola, J. Chem. Phys. 159, 180901 (2023)] for numerical atomic orbitals (NAOs). Soft confinement potentials are typic…
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…
Density functional benchmark for quadruple hydrogen bonds
Usman Ahmed, Mikael P. Johansson, Susi Lehtola +1
Hydrogen bonding is an important non-covalent interaction that plays a major role in molecular self-organization and supramolecular structures. It can be described accurately with…
Coupled-cluster pairing models for radicals with strong correlations
Susi Lehtola, Martin Head-Gordon
The pairing hierarchy of perfect pairing (PP), perfect quadruples (PQ) and perfect hextuples (PH) are sparsified coupled cluster models that are exact in a pairing active space for…
OpenOrbitalOptimizer -- a reusable open source library for self-consistent field calculations
Susi Lehtola, Lori A. Burns
According to the modern paradigms of software engineering, standard tasks are best accomplished by reusable open source libraries. We describe OpenOrbitalOptimizer: a reusable open…
Reaching precise proton affinities in non-Born-Oppenheimer calculations
Luukas Nikkanen, Susi Lehtola
An attractive way to model nuclear quantum effects is to describe select nuclei quantum mechanically at the same level as the electrons. This non-Born-Oppenheimer (non-BO) method i…
Repulsive interatomic potentials calculated at three levels of theory
Kai Nordlund, Susi Lehtola, Gerhard Hobler
The high-energy repulsive interaction between nuclei at distances much smaller than the equilibrium bond length is the key quantity determining the nuclear stopping power and atom…