Sergio Pineda Flores

  • Program Year: 2
  • Academic Institution: University of California, Berkeley
  • Field of Study: Theoretical Chemistry
  • Academic Advisor: Eric Neuscamman
  • Practicum(s):
    Sandia National Laboratories, New Mexico (2019)
  • Degree(s):
    B.S. Chemistry, Haverford College, 2015

Summary of Research

To describe the phenomena of carrier generation in solid materials, photocatalytic mechanisms, and excited-state energy transfer computationally, accurate computational predictions of excited states are imperative. The most common methods of calculating excited state properties involve resolving multiple states simultaneously, and having the states share components in their construction. But many of the most important technologically relevant processes we wish to study in the design of nanomaterials cannot be accurately described through this process, and require a more state specific method. Quantum Monte Carlo (QMC) can provide an accurate approach to dealing with the quantum many body problem but until recently it has been used primarily to predict ground state properties. My general research goals are to improve both the speed and accuracy of QMC methods to couple with a state specific variational principle in order to study difficult technologically relevant systems.


"Excited State Specific Multi-Slater Jastrow Wave Functions"
Sergio D. Pineda Flores and E. Neuscamman, J. Phys. Chem. A 123, 1487 (2019) DOI: 10.1021/acs.jpca.8b10671

"QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids" Jeongnim Kim et al, J. Phys. Condens. Matter 30, 195901 (2018) DOI: 10.1088/1361-648X/aab9c3

"Excitation Variance Matching with Limited Configuration Interaction Expansions in Variational Monte Carlo" Paul J. Robinson, Sergio D. Pineda Flores, and Eric Neuscamman Journal of Chemical Physics 2017 147, 164114 DOI:10.1063/1.5008743

"Bio-Inspired Electroactive Organic Molecules for Aqueous Redox Flow Batteries. 1.Thiophenoquinones" Sergio D. Pineda Flores, Geoffrey C. Martin-Noble, Richard L. Phillips,and Joshua Schrier The Journal of Physical Chemistry C 2015 119 (38), 21800-21809 DOI:10.1021/acs.jpcc.5b05346


Joseph C. and Anne N. Birdsall Scholarship Fund Recipient 2012