APS March Meeting 2020
Volume 65, Number 1
Monday–Friday, March 2–6, 2020;
Denver, Colorado
Session Index
Session D58: DFT and Beyond III
Focus
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Sponsoring Units: DCP DCOMP DPOLY DCMP
Chair: Michele Pavanello, Rutgers University, Newark
Room: Mile High Ballroom 3B
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D58.00001: The Connector Theory Approach: Principles and Development of New Density Functionals
Invited Speaker:
Lucia Reining
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D58.00002: Nonadiabatic electron dynamics in time-dependent density-functional theory at the cost of adiabatic local density approximation.
Dmitry Gulevich, Yaroslav V. Zhumagulov, Alexei V. Vagov, Ilya V. Tokatly, Vasili Perebeinos
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D58.00003: Imitating beyond-DFT calculations via external on-site potentials
Nitin Kumar, Stephan Lany
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D58.00004: First Principles Derivation of the Effect of Geometric Noise on Distributions of Electronic Properties using the Effective Stochastic Kohn-Sham Potential Method
Jeremy Scher, Arindam Chakraborty
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D58.00005: Towards Spectroscopic Accuracy for In-Silico Materials Design
Ada Sedova, Anup Pandey, Anibal J. Ramirez-Cuesta
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D58.00006: Understanding the interplay between hole localization and reactivity in photoionized water clusters using real-time Time-Dependent Density Functional Theory
Vidushi Sharma, Marivi Fernandez Serra
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D58.00007: Approaches for Non-Adiabatic Functional Approximations in TDDFT
Lionel Lacombe, Neepa Maitra
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D58.00008: Plasmon dispersion and the role of the exact constraints on exchange-correlation kernels within time-dependent density functional theory
Adrienn Ruzsinszky, Bimal Neupane, Shiqi Ruan, Santosh Adhikari, Santosh Neupane, Niraj K. Nepal
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D58.00009: Nonlocal energy optimized (NEO) kernel for the formation energies of alloys and surface energies of metals
Bimal Neupane, Niraj Nepal, Santosh Adhikari, Adrienn Ruzsinszky
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D58.00010: Predicting the accurate structural and energetic properties of copper-gold alloys using random phase approximation
Niraj Nepal, Santosh Adhikari, Jefferson E Bates, Adrienn Ruzsinszky
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D58.00011: Non-Adiabatic Quantum Molecular Dynamics Investigation of Hot Carrier Dynamics in Dielectric Polymers under High Electric Fields.
Thomas Linker, Subodh Tiwari, Hiroyuki Kumazoe, Shogo Fukushima, Rajiv Kalia, Aiichiro Nakano, Ramamurthy Ramprasad, Fuyuki Shimojo, Priya Vashishta
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D58.00012: Nonadiabatic Electron Nuclear Dynamics in TDDFT with Variational Quantum Nuclei
Kevin Lively, Guillermo Albareda, Aaron Kelly, Shunsuke Sato, Angel Rubio
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