1.2k citations · 2.7k across the 53 of their papers we have counts for
24 papers · 1 filter
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…
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…
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…
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…
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…
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…
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…
Accurate Hellmann-Feynman forces from density functional calculations with augmented Gaussian basis sets
Shivesh Pathak, Ignacio Ema López, Alex J. Lee +4
The Hellmann-Feynman (HF) theorem provides a way to compute forces directly from the electron density, enabling efficient force calculations for large systems through machine learn…
DQC: a Python program package for Differentiable Quantum Chemistry
Muhammad F. Kasim, Susi Lehtola, Sam M. Vinko
Automatic differentiation represents a paradigm shift in scientific programming, where evaluating both functions and their derivatives is required for most applications. By removin…
Straightforward and accurate automatic auxiliary basis set generation for molecular calculations with atomic orbital basis sets
Susi Lehtola
Density fitting (DF), also known as the resolution of the identity (RI), is a widely used technique in quantum chemical calculations with various types of atomic basis sets - Gauss…
Spatial contributions to nuclear magnetic shieldings
Rahul Kumar Jinger, Heike Fliegl, Radovan Bast +3
We develop a methodology for calculating, analyzing and visualizing nuclear magnetic shielding densities, which are calculated from the current density via the Biot-Savart relation…
Benchmarking magnetizabilities with recent density functionals
Susi Lehtola, Maria Dimitrova, Heike Fliegl +1
We have assessed the accuracy for magnetic properties of a set of 51 density functional approximations, including both recently published as well as already established functionals…
Meta-local density functionals: a new rung on Jacob's ladder
Susi Lehtola, Miguel A. L. Marques
The homogeneous electron gas (HEG) is a key ingredient in the construction of most exchange-correlation functionals of density-functional theory. Often, the energy of the HEG is pa…
Recent developments in the PySCF program package
Qiming Sun, Xing Zhang, Samragni Banerjee +46
PYSCF is a Python-based general-purpose electronic structure platform that both supports first-principles simulations of molecules and solids, as well as accelerates the developmen…
Stretched or noded orbital densities and self-interaction correction in density functional theory
Chandra Shahi, Puskar Bhattarai, Kamal Wagle +17
Semi-local approximations to the density functional for the exchange-correlation energy of a many-electron system necessarily fail for lobed one-electron densities, including not o…
A review on non-relativistic fully numerical electronic structure calculations on atoms and diatomic molecules
Susi Lehtola
The need for accurate calculations on atoms and diatomic molecules is motivated by the opportunities and challenges of such studies. The most commonly-used approach for all-electro…
Fully numerical electronic structure calculations on diatomic molecules in weak to strong magnetic fields
Susi Lehtola, Maria Dimitrova, Dage Sundholm
We present fully numerical electronic structure calculations on diatomic molecules exposed to an external magnetic field at the unrestricted Hartree-Fock limit, using a modified ve…
An assessment of initial guesses for self-consistent field calculations. Superposition of Atomic Potentials: simple yet efficient
Susi Lehtola
Electronic structure calculations, such as in the Hartree-Fock or Kohn-Sham density functional approach, require an initial guess for the molecular orbitals. The quality of the ini…
Fully numerical Hartree-Fock and density functional calculations. II. Diatomic molecules
Susi Lehtola
We present the implementation of a variational finite element solver in the HelFEM program for benchmark calculations on diatomic systems. A basis set of the form $χ_{nlm}(μ,ν,ϕ)=B…
Fully numerical Hartree-Fock and density functional calculations. I. Atoms
Susi Lehtola
Although many programs have been published for fully numerical Hartree--Fock (HF) or density functional (DF) calculations on atoms, we are not aware of any that support hybrid DFs,…