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Title: Final Technical Report for Predictive Computing for Condensed Matter

Technical Report ·
DOI:https://doi.org/10.2172/1432172· OSTI ID:1432172
 [1];  [1]
  1. Princeton Univ., Princeton, NJ (United States)
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This grant supported research into the development of computational methods to predict the properties of materials to high precision. The overarching purpose of such tools is to aid materials discovery by computation, without the need for costly materials synthesis or experimental measurements. A wide variety of computational tools were developed during this grant. Using these tools, we demonstrated that we could achieve the stated goal of computational modeling with predictive accuracy in several prototypical materials: a molecular crystal of benzene, a solid composed entirely of hydrogen, and a model solid intended to mimic the high temperature superconductors.

Research Organization:
Princeton Univ., NJ (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
DOE Contract Number:
SC0008624
OSTI ID:
1432172
Report Number(s):
Final technical report
Country of Publication:
United States
Language:
English

References (17)

P y SCF: the Python-based simulations of chemistry framework : The PySCF program
  • Sun, Qiming; Berkelbach, Timothy C.; Blunt, Nick S.
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 8, Issue 1 https://doi.org/10.1002/wcms.1340
journal September 2017
Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods journal September 2017
Gaussian-Based Coupled-Cluster Theory for the Ground-State and Band Structure of Solids journal February 2017
Cluster size convergence of the density matrix embedding theory and its dynamical cluster formulation: A study with an auxiliary-field quantum Monte Carlo solver journal January 2017
From plane waves to local Gaussians for the simulation of correlated periodic systems journal August 2016
Density matrix embedding theory for interacting electron-phonon systems journal August 2016
Matrix product operators, matrix product states, and ab initio density matrix renormalization group algorithms journal July 2016
N -Electron Valence State Perturbation Theory Based on a Density Matrix Renormalization Group Reference Function, with Applications to the Chromium Dimer and a Trimer Model of Poly( p -Phenylenevinylene) journal March 2016
A time-dependent formulation of multi-reference perturbation theory journal February 2016
Correct Quantum Chemistry in a Minimal Basis from Effective Hamiltonians journal January 2016
Ground-state phase diagram of the square lattice Hubbard model from density matrix embedding theory journal January 2016
Spectral functions of strongly correlated extended systems via an exact quantum embedding journal April 2015
A transformed framework for dynamic correlation in multireference problems journal March 2015
Exact and Optimal Quantum Mechanics/Molecular Mechanics Boundaries journal August 2014
Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy journal August 2014
Intermediate and spin-liquid phase of the half-filled honeycomb Hubbard model journal April 2014
Communication: Excited states, dynamic correlation functions and spectral properties from full configuration interaction quantum Monte Carlo journal November 2012

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