289 citations
- University of HelsinkiFI9 papers
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5 papers · 1 filter
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…
Chemical bonding theories as guides for self-interaction corrected solutions: multiple local minima and symmetry breaking
Kai Trepte, Sebastian Schwalbe, Simon Liebing +5
Fermi--Löwdin orbitals (FLO) are a special set of localized orbitals, which have become commonly used in combination with the Perdew--Zunger self-interaction correction (SIC) in th…
Accurate Frozen Core Approximation for All-Electron Density-Functional Theory
Victor Wen-zhe Yu, Jonathan Moussa, Volker Blum
We implement and benchmark the frozen core approximation, a technique commonly adopted in electronic structure theory to reduce the computational cost by means of mathematically fi…
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…
Real time evolution for ultracompact Hamiltonian eigenstates on quantum hardware
Katherine Klymko, Carlos Mejuto-Zaera, Stephen J. Cotton +9
In this work we present a detailed analysis of variational quantum phase estimation (VQPE), a method based on real-time evolution for ground and excited state estimation on near-te…