Exploring the Random Phase Approximation for Materials and Chemical Physics

Technical Report · Thu Jan 24 04:00:00 EST 2019

DOI:https://doi.org/10.2172/1491854· OSTI ID:1491854

Ruzsinsky, Adrienn ^[1]; Laricchia, Savio ^[2]; Bates, Jefferson ^[2]; Sengupta, Niladri ^[2]; Perdew, John P. ^[2]

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1. Temple Univ., Philadelphia, PA (United States); Temple University
2. Temple Univ., Philadelphia, PA (United States)

In this work we test the performance of the fully nonlocal random phase approximation (RPA) for challenging problems in materials chemistry and physics. In this work we assessed the fully nonlocal random phase approximation (RPA) for the delicate energy differences of interest in materials chemistry and physics. The applications in this proposal are challenges for the simpler approximations of Kohn-Sham density functional theory, which are part of the current “standard model” for quantum chemistry and condensed matter physics. Direct RPA includes the full exact exchange energy and a nonlocal correlation energy from the occupied and unoccupied Kohn-Sham orbitals and orbital energies, with an approximate but universal description of long-range van der Waals attraction. RPA still cannot be a benchmark electronic structure method without a correction for its short-range correlation energy which is too deep. The short-range error of RPA can be corrected by a spatially nonlocal, exchange-only kernel. Such kernels could be a more reliable and “intrinsic” approximation to capture accurate ground-state energy differences than the expensive SOSEX and other beyond-RPA corrections. In this project we revealed the strengths and limitations of some model kernels through some materials problems focusing on structural phase transitions and transition metal chemistry. In addition we demonstrated the accuracy of the Renormalized RPA for total correlation energies of simple solids, and the pressure-induced phase transitions.

• Research Organization: Temple Univ., Philadelphia, PA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Chemical Sciences, Geosciences & Biosciences Division
• DOE Contract Number: SC0010499
• OSTI ID: 1491854
• Report Number(s): DOE-TEMPLE--11111-1
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
density functional theory
materials science
physical chemistry