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Title: First principles view on chemical compound space: Gaining rigorous atomistic control of molecular properties

Abstract

A well-defined notion of chemical compound space (CCS) is essential for gaining rigorous control of properties through variation of elemental composition and atomic configurations. Here, we give an introduction to an atomistic first principles perspective on CCS. First, CCS is discussed in terms of variational nuclear charges in the context of conceptual density functional and molecular grand-canonical ensemble theory. Thereafter, we revisit the notion of compound pairs, related to each other via “alchemical” interpolations involving fractional nuclear charges in the electronic Hamiltonian. We address Taylor expansions in CCS, property nonlinearity, improved predictions using reference compound pairs, and the ounce-of-gold prize challenge to linearize CCS. Finally, we turn to machine learning of analytical structure property relationships in CCS. Here, these relationships correspond to inferred, rather than derived through variational principle, solutions of the electronic Schrödinger equation.

Authors:
 [1]
+ Show Author Affiliations
  1. Univ. of Basel, Basel (Switzerland); Argonne National Lab. (ANL), Argonne, IL (United States)
Publication Date:
Research Org.:
Argonne National Laboratory (ANL), Argonne, IL (United States)
Sponsoring Org.:
Argonne National Laboratory, Argonne Leadership Computing Facility; USDOE
OSTI Identifier:
1395172
Grant/Contract Number:  
AC02-06CH11357
Resource Type:
Accepted Manuscript
Journal Name:
International Journal of Quantum Chemistry
Additional Journal Information:
Journal Volume: 113; Journal Issue: 12; Journal ID: ISSN 0020-7608
Publisher:
Wiley
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; chemical space; machine learning; density functional theory; design; alchemy

Citation Formats

von Lilienfeld, O. Anatole. First principles view on chemical compound space: Gaining rigorous atomistic control of molecular properties. United States: N. p., 2013. Web. doi:10.1002/qua.24375.
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von Lilienfeld, O. Anatole. First principles view on chemical compound space: Gaining rigorous atomistic control of molecular properties. United States. https://doi.org/10.1002/qua.24375
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von Lilienfeld, O. Anatole. Tue . "First principles view on chemical compound space: Gaining rigorous atomistic control of molecular properties". United States. https://doi.org/10.1002/qua.24375. https://www.osti.gov/servlets/purl/1395172.
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@article{osti_1395172,
title = {First principles view on chemical compound space: Gaining rigorous atomistic control of molecular properties},
author = {von Lilienfeld, O. Anatole},
abstractNote = {A well-defined notion of chemical compound space (CCS) is essential for gaining rigorous control of properties through variation of elemental composition and atomic configurations. Here, we give an introduction to an atomistic first principles perspective on CCS. First, CCS is discussed in terms of variational nuclear charges in the context of conceptual density functional and molecular grand-canonical ensemble theory. Thereafter, we revisit the notion of compound pairs, related to each other via “alchemical” interpolations involving fractional nuclear charges in the electronic Hamiltonian. We address Taylor expansions in CCS, property nonlinearity, improved predictions using reference compound pairs, and the ounce-of-gold prize challenge to linearize CCS. Finally, we turn to machine learning of analytical structure property relationships in CCS. Here, these relationships correspond to inferred, rather than derived through variational principle, solutions of the electronic Schrödinger equation.},
doi = {10.1002/qua.24375},
journal = {International Journal of Quantum Chemistry},
number = 12,
volume = 113,
place = {United States},
year = {Tue Feb 26 00:00:00 EST 2013},
month = {Tue Feb 26 00:00:00 EST 2013}
}
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Variational particle number approach for rational compound design
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Library of dispersion-corrected atom-centered potentials for generalized gradient approximation functionals: Elements H, C, N, O, He, Ne, Ar, and Kr
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  • Lin, I. Chun; Coutinho-Neto, Mauricio D.; Felsenheimer, Camille
  • American Physical Society
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Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids
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Accurate ab initio energy gradients in chemical compound space
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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
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  • Robert, Parr,; Chengteh, Lee,; Weitao, Yang,
  • The University of North Carolina at Chapel Hill University Libraries
  • DOI: 10.17615/zrp0-ry04

A gradient-directed Monte Carlo approach to molecular design
text, January 2008

Gaussian Approximation Potentials: the accuracy of quantum mechanics, without the electrons
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High-throughput electronic band structure calculations: challenges and tools
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Separable Dual Space Gaussian Pseudo-potentials
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Variational optimization of effective atom centered potentials for molecular properties
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  • Von Lilienfeld, O. Anatole; Tavernelli, Ivano; Rothlisberger, Ursula
  • AIP Publishing
  • DOI: 10.5451/unibas-ep43373
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