APS March Meeting 2020
Volume 65, Number 1
Monday–Friday, March 2–6, 2020;
Denver, Colorado
Session Index
Session L43: First-principles modeling of excited-state phenomena in materials VII: Electronic excitations: DFT and Beyond
Focus
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Sponsoring Units: DCOMP DMP DCP
Chair: Michiel van Setten, IMEC
Room: 702
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L43.00001: Transition to metallization in warm dense helium-hydrogen mixtures using stochastic density functional theory
Invited Speaker:
Eran Rabani
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L43.00002: Towards a systematic multi-scale method for excitations in molecular materials in the BigDFT code
Martina Stella, Laura E Ratcliff, Luigi Genovese
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L43.00003: MuST: An integrated ab initio framework for the study of disordered structures
Yang Wang, Markus Eisenbach, Xianglin Liu, Khorgolkhuu Odbadrakh, Hanna Terletska, Ka-Ming Tam, Yi Zhang, liviu chioncel
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L43.00004: Understanding the chemical enhancement mechanism of 2D substrate enhanced Raman Spectroscopy (2D-SERS).
Kanchan Ulman, Su Ying Quek
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L43.00005: Local mixing in modified Becke-Johnson potential for low-dimensional systems
Tomas Rauch, Miguel Marques, Silvana Botti
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L43.00006: Periodic Electronic Structure Calculations With Density Matrix Embedding Theory
Hung Q Pham, Matthew R Hermes, Laura Gagliardi
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L43.00007: Density Functional Theory-based study of charge transfer in doped silicon nanowire with gold leads: A toy model for the p-n junction photovoltaic device
Nathan Walker, Dmitri Kilin, Andrei Kryjevski
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L43.00008: HJ-Aggregate Theory Applied to Interacting SP3-Hybridization Defects in Carbon Nanotubes
Braden Weight, Andrew E Sifain, Brendan J Gifford, Svetlana Kilina, Sergei Tretiak
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L43.00009: Identifying sources of error in finite temperature calculations for molecules and solids using density matrix quantum Monte Carlo
Hayley Petras, Sai Ramadugu, James Shepherd
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L43.00010: Dynamical configuration interaction study of free base porphyrin
Marc Dvorak, Patrick Rinke
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L43.00011: Light driven Non-Thermal Amorphization Mechanism of Phase Change Material
Subodh Tiwari, Aiichiro Nakano, Fuyuki Shimojo, Rajiv Kalia, Paulo Branicio, Priya Vashishta
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L43.00012: First Principles Simulations of HgxCd1-x(S,Se) Optical Properties
Erick Hernandez Alvarez, Andrew Michael Smith, Andre Schleife
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L43.00013: DFT: the lore of smoothing and tetrahedra is wrong
Jeremy Jorgensen, Gus Hart
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