1.2k citations · 2.7k across the 53 of their papers we have counts for
54 papers
Reply to Comment on "Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets"
Susi Lehtola, Lucas Visscher, Eberhard Engel
We reply to the Comment by Surjuse, Deng, Asadchev, and Valeev [arXiv:2603.16989] on our article "Efficient implementation of the superposition of atomic potentials initial guess f…
Automatic generation of exchange-correlation response kernels
Susi Lehtola
Computing density-functional response properties requires contracting derivatives of the exchange--correlation (xc) energy with perturbed densities on a grid. While the xc function…
libwignernj: a reusable C/C++/Fortran/Python library for exact Wigner symbols and related coefficients
Susi Lehtola
We describe libwignernj, a freely available, BSD-licensed library that evaluates Wigner 3j, 6j, and 9j symbols, Clebsch--Gordan, Racah , and Fano coefficients, and Gaunt coe…
Real Quantum Chemistry With Complex Orbitals
Hugo Åström, Susi Lehtola
We follow up our study of basis set truncation errors for atoms in magnetic fields [Åström and Lehtola, J. Phys. Chem. A, 2023, 127, 10872]. Our previous study employed an approxim…
The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry project
Qiming Sun, Matthew R Hermes, Xiaojie Wu +100
Over the past decade, the Python-based Simulations of Chemistry Framework (PySCF) has developed into a widely used open-source platform for electronic structure theory and quantum…
Semi-Local Exchange-Correlation Approximations in Density Functional Theory
Fabien Tran, Susi Lehtola, Stefano Pittalis +1
Density functional theory has become the workhorse of modern electronic structure calculations, with wide-ranging applications in chemistry, physics, materials science, biochemistr…
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…
Systematic study of confinement induced effects on atomic electronic structure
Hugo Åström, Susi Lehtola
We point out that although a litany of studies have been published on atoms in hard-wall confinement, they have not been systematic or have not used robust numerical methods. We re…
Review of the finite difference Hartree-Fock method for atoms and diatomic molecules, and its implementation in the x2dhf program
Jacek Kobus, Susi Lehtola
We present an extensive review of the two-dimensional finite difference Hartree--Fock (FD HF) method, and present its implementation in the newest version of X2DHF, the FD HF progr…
Ensemble Generalization of the Perdew-Zunger Self-Interaction Correction: a Way Out of Multiple Minima and Symmetry Breaking
Sebastian Schwalbe, Wanja Timm Schulze, Kai Trepte +1
The Perdew-Zunger (PZ) self-interaction correction (SIC) is an established tool to correct unphysical behavior in density functional approximations. Yet, PZ-SIC is well-known to so…
A call to arms: making the case for more reusable libraries
Susi Lehtola
The traditional foundation of science lies on the cornerstones of theory and experiment. Theory is used to explain experiment, which in turn guides the development of theory. Since…
Importance profiles. Visualization of atomic basis set requirements
Susi Lehtola
Recent developments in fully numerical methods promise interesting opportunities for new, compact atomic orbital (AO) basis sets that maximize the overlap to fully numerical refere…
Reproducibility of density functional approximations: how new functionals should be reported
Susi Lehtola, Miguel A. L. Marques
Density functional theory is the workhorse of chemistry and materials science, and novel density functional approximations (DFAs) are published every year. To become available in p…
Insight on Gaussian basis set truncation errors in weak to intermediate magnetic fields with an approximate Hamiltonian
Hugo Åström, Susi Lehtola
Strong magnetic fields such as those found on white dwarfs have significant effects on the electronic structure of atoms and molecules. However, the vast majority of molecular stud…
Revisiting Gauge-Independent Kinetic Energy Densities in Meta-GGAs and Local Hybrid Calculations of Magnetizabilities
Caspar J. Schattenberg, Artur Wodyński, Hugo Åström +3
In a recent study [J. Chem. Theory Comput. 2021, 17, 1457-1468], some of us examined the accuracy of magnetizabilities calculated with density functionals representing the local de…
Automatic Generation of Accurate and Cost-efficient Auxiliary Basis Sets
Susi Lehtola
We have recently discussed an algorithm to automatically generate auxiliary basis sets (ABSs) of the standard form for density fitting (DF) or resolution-of-the-identity (RI) calcu…
On the accuracy of a recent regularized nuclear potential
Susi Lehtola
F. Gygi recently suggested an analytic, norm-conserving, regularized nuclear potential to enable all-electron plane-wave calculations [J. Chem. Theory Comput. 2023, 19, 1300--1309]…