Theses most similar to Quantum Monte Carlo for accurate energies and materials design (Saritas, Kayahan; 2017) read it
New perspectives on ab initio calculation and physical insights gained through linkage to continuum theories
Ismail-Beigi, Sohrab, 1971- (2000)
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Exploring kinetics and thermodynamics in fast-ion conductors and hydrogen-storage materials using ab-initio molecular dynamics
Wood, Brandon C. (Brandon Christopher) (2007)
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Charge transport, configuration interaction and Rydberg states under density functional theory
Cheng, Chiao-Lun (2008)
- Advisor: Troy Van Voorhis
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First-principles transition-metal catalysis : efficient and accurate approaches for studying enzymatic systems
Kulik, Heather J (2009)
- Advisor: Nicola Marzari
- Department of Materials Science and Engineering
Nonadiabatic electron transfer in the condensed phase, via semiclassical and Langevin equation approach
Song, XiaoGen (2009)
- Advisor: Troy Van Voorhis
- Department of Chemistry
Theoretical investigation of solar energy conversion and water oxidation catalysis
Wang, Lee-Ping (2011)
- Advisor: Troy Van Voorhis
- Department of Chemistry
High-throughput data mined prediction of inorganic compounds and computational discovery of new lithium-ion battery cathode materials
Hautier, Geoffroy (Geoffroy T. F.) (2011)
- Advisor: Gerbrand Ceder
- Department of Materials Science and Engineering
- Advisor: Troy Van Voorhis
- Department of Chemistry
Theoretical studies on the properties and dynamics of electronic excited states
Hait, Diptarka (2016)
- Advisor: Troy Van Voorhis
- Department of Chemistry