Quantum Chemistry for Large Molecules: Linear-Scaling Mean-Field and Correlated Approaches

2009 ◽  
Author(s):  
Christian Ochsenfeld ◽  
George Maroulis ◽  
Theodore E. Simos
Keyword(s):  
Quantum Chemistry ◽  
Mean Field ◽  
Linear Scaling ◽  
Large Molecules

Large Molecules - Small Energies: Challenges for Contemporary Quantum Chemistry

Synlett ◽  
2010 ◽  
Vol 2010 (10) ◽  
pp. 1431-1441 ◽  
Author(s):  
Stefan Grimme ◽  
Tobias Schwabe ◽  
Robert Huenerbein
Keyword(s):  
Quantum Chemistry ◽  
Large Molecules

scholarly journals QM-sym, a symmetrized quantum chemistry database of 135 kilo molecules

2019 ◽  
Vol 6 (1) ◽  
Author(s):  
Jiechun Liang ◽  
Yanheng Xu ◽  
Rulin Liu ◽  
Xi Zhu
Keyword(s):  
Quantum Chemistry ◽  
Organic Molecules ◽  
Materials Science ◽  
Stable State ◽  
Chemical Properties ◽  
Science Research ◽  
Orbital Symmetry ◽  
Large Molecules ◽  
Homo Lumo ◽  
Machine Learning Models

AbstractApplying deep learning methods in materials science research is an important way of solving the time-consuming problems of typical ab initio quantum chemistry methodology, but due to the size of large molecules, large and uncharted fields still exist. Implementing symmetry information can significantly reduce the calculation complexity of structures, as they can be simplified to the minimum symmetric units. Because there are few quantum chemistry databases that include symmetry information, we constructed a new one, named QM-sym, by designing an algorithm to generate 135k organic molecules with the Cnh symmetry composite. Those generated molecules were optimized to a stable state using Gaussian 09. The geometric, electronic, energetic, and thermodynamic properties of the molecules were calculated, including their orbital degeneracy states and orbital symmetry around the HOMO-LUMO. The basic symmetric units were also included. This database p rovides consistent and comprehensive quantum chemical properties for structures with Cnh symmetries. QM-sym can be used as a benchmark for machine learning models in quantum chemistry or as a dataset for training new symmetry-based models.

scholarly journals Richardson–Gaudin mean-field for strong correlation in quantum chemistry

2020 ◽  
Vol 153 (10) ◽  
pp. 104110 ◽  
Author(s):  
Paul A. Johnson ◽  
Charles-Émile Fecteau ◽  
Frédéric Berthiaume ◽  
Samuel Cloutier ◽  
Laurie Carrier ◽  
...  
Keyword(s):  
Quantum Chemistry ◽  
Strong Correlation ◽  
Mean Field

Quantum Calculations in Solution for Large to Very Large Molecules: A New Linear Scaling QM/Continuum Approach

2014 ◽  
Vol 5 (6) ◽  
pp. 953-958 ◽  
Author(s):  
Filippo Lipparini ◽  
Louis Lagardère ◽  
Giovanni Scalmani ◽  
Benjamin Stamm ◽  
Eric Cancès ◽  
...  
Keyword(s):  
Linear Scaling ◽  
Quantum Calculations ◽  
Continuum Approach ◽  
Large Molecules

scholarly journals BEYOND DENSITY FUNCTIONAL THEORY: THE DOMESTICATION OF NONLOCAL POTENTIALS

2004 ◽  
Vol 18 (02n03) ◽  
pp. 73-82 ◽  
Author(s):  
ROBERT K. NESBET
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Energy ◽  
Mean Field Theory ◽  
Mean Field ◽  
Energy Functional ◽  
Functional Theory ◽  
Large Molecules ◽  
Cellular Method ◽  
Nonlocal Potentials

Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned. This review summarizes motivation for extending current DFT to include nonlocal one-electron potentials, and proposes methodology for implementation of the theory. The theoretical model, orbital functional theory (OFT), is shown to be exact in principle for the general N-electron problem. In practice it must depend on a parametrized correlation energy functional. Functionals are proposed suitable for short-range Coulomb-cusp correlation and for long-range polarization response correlation. A linearized variational cellular method (LVCM) is proposed as a common formalism for molecules and solids. Implementation of nonlocal potentials is reduced to independent calculations for each inequivalent atomic cell.

scholarly journals ONETEP + TOSCAM: Uniting Dynamical Mean Field Theory and Linear-Scaling Density Functional Theory

2020 ◽  
Vol 16 (8) ◽  
pp. 4899-4911
Author(s):  
Edward B. Linscott ◽  
Daniel J. Cole ◽  
Nicholas D. M. Hine ◽  
Michael C. Payne ◽  
Cédric Weber
Keyword(s):  
Field Theory ◽  
Density Functional Theory ◽  
Density Functional ◽  
Mean Field Theory ◽  
Mean Field ◽  
Dynamical Mean Field Theory ◽  
Linear Scaling ◽  
Functional Theory

A Linear-Scaling MP2 Method for Large Molecules by Rigorous Integral-Screening Criteria

2010 ◽  
pp. 107-122
Author(s):  
Bernd Doser ◽  
Jan Zienau ◽  
Lucien Clin ◽  
Daniel S. Lambrecht ◽  
Christian Ochsenfeld
Keyword(s):  
Linear Scaling ◽  
Screening Criteria ◽  
Large Molecules ◽  
Mp2 Method
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