1.2k citations · 1.9k across the 27 of their papers we have counts for
28 papers
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…
Solvation Lies Within: Simulating Condensed-Phase Properties from Local Electronic Structures
Kasper F. Schaltz, Jonas Greiner, Filippo Lipparini +1
In transitions between different environmental settings, a molecular system inevitably undergoes a range of detectable changes, and the ability to accurately simulate such response…
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…
Transferability of Atom-Based Neural Networks
Frederik Ø. Kjeldal, Janus J. Eriksen
Machine-learning models in chemistry - when based on descriptors of atoms embedded within molecules - face essential challenges in transferring the quality of predictions of local…
Exploiting Non-Abelian Point-Group Symmetry to Estimate the Exact Ground-State Correlation Energy of Benzene in a Polarized Split-Valence Triple-Zeta Basis Set
Jonas Greiner, Jürgen Gauss, Janus J. Eriksen
Local electronic-structure methods in quantum chemistry operate on the ability to compress electron correlations more efficiently in a basis of spatially localized molecular orbita…
Atomic Decompositions of Periodic Electronic-Structure Simulations
Luna Zamok, Janus J. Eriksen
We present a new theory for partitioning simulations of periodic and solid-state systems into physically sound atomic contributions at the level of Kohn-Sham density functional the…
Error Control and Automatic Detection of Reference Active Spaces in Many-Body Expanded Full Configuration Interaction
Jonas Greiner, Jürgen Gauss, Janus J. Eriksen
We present a wide-reaching revamp of the generalized many-body expanded full configuration interaction (MBE-FCI) method. First, we outline how to automatize the selection of refere…
MBE-CASSCF Approach for the Accurate Treatment of Large Active Spaces
Jonas Greiner, Ivan Gianni, Tommaso Nottoli +3
We present a novel implementation of the complete active space self-consistent field (CASSCF) method that makes use of the many-body expanded full configuration interaction (MBE-FC…
Properties of Local Electronic Structures
Frederik Ø. Kjeldal, Janus J. Eriksen
The simulation of intrinsic contributions to molecular properties holds the potential to allow for chemistry to be directly inferred from changes to electronic structures at the at…
Symmetrization of Localized Molecular Orbitals
Jonas Greiner, Janus J. Eriksen
We present a novel algorithm for (i) detecting approximate symmetries inherently present among spatially localized molecular orbitals and (ii) enforcing these in numerically exact…
Decomposing Chemical Space: Applications to the Machine Learning of Atomic Energies
Frederik Ø. Kjeldal, Janus J. Eriksen
We apply a number of atomic decomposition schemes across the standard QM7 dataset -- a small model set of organic molecules at equilibrium geometry -- to inspect the possible emerg…
Electronic Excitations Through the Prism of Mean-Field Decomposition Techniques
Janus J. Eriksen
The potential of mean-field decomposition techniques in interpreting electronic transitions in molecules is explored, particularly, the usefulness of these for offering computation…
Decomposed Mean-Field Simulations of Local Properties in Condensed Phases
Janus J. Eriksen
The present work demonstrates a robust protocol for probing localized electronic structure in condensed-phase systems, operating in terms of a recently proposed theory for decompos…
Incremental Treatments of the Full Configuration Interaction Problem
Janus J. Eriksen, Jürgen Gauss
The recent many-body expanded full configuration interaction (MBE-FCI) method is reviewed by critically assessing its advantages and drawbacks in the context of contemporary near-e…
The Shape of Full Configuration Interaction to Come
Janus J. Eriksen
We present a perspective on what the future holds for full configuration interaction (FCI) theory, with an emphasis on conceptual rather than technical details. Upon revisiting the…
Mean-Field Density Matrix Decompositions
Janus J. Eriksen
We introduce new and robust decompositions of mean-field Hartree-Fock (HF) and Kohn-Sham density functional theory (KS-DFT) relying on the use of localized molecular orbitals and p…
Ground and Excited State First-Order Properties in Many-Body Expanded Full Configuration Interaction Theory
Janus J. Eriksen, Jürgen Gauss
The recently proposed many-body expanded full configuration interaction (MBE-FCI) method is extended to excited states and static first-order properties different from total, groun…
The Ground State Electronic Energy of Benzene
Janus J. Eriksen, Tyler A. Anderson, J. Emiliano Deustua +21
We report on the findings of a blind challenge devoted to determining the frozen-core, full configuration interaction (FCI) ground state energy of the benzene molecule in a standar…
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…
Generalized Many-Body Expanded Full Configuration Interaction Theory
Janus J. Eriksen, Jürgen Gauss
Facilitated by a rigorous partitioning of a molecular system's orbital basis into two fundamental subspaces - a reference and an expansion space, both with orbitals of unspecified…
Many-Body Expanded Full Configuration Interaction. II. Strongly Correlated Regime
Janus J. Eriksen, Jürgen Gauss
In this second part of our series on the recently proposed many-body expanded full configuration interaction (MBE-FCI) method, we introduce the concept of multideterminantal expans…
Many-Body Expanded Full Configuration Interaction. I. Weakly Correlated Regime
Janus J. Eriksen, Jürgen Gauss
Over the course of the past few decades, the field of computational chemistry has managed to manifest itself as a key complement to more traditional lab-oriented chemistry. This is…
Virtual orbital many-body expansions: A possible route towards the full configuration interaction limit
Janus J. Eriksen, Filippo Lipparini, Jürgen Gauss
In the present letter, it is demonstrated how full configuration interaction (FCI) results in extended basis sets may be obtained to within sub-kJ/mol accuracy by decomposing the e…
Efficient and portable acceleration of quantum chemical many-body methods in mixed floating point precision using OpenACC compiler directives
Janus Juul Eriksen
It is demonstrated how the non-proprietary OpenACC standard of compiler directives may be used to compactly and efficiently accelerate the rate-determining steps of two of the most…