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RAP opportunity at Naval Research Laboratory     NRL

Quantum Computation of Molecules and Materials


Naval Research Laboratory, DC, Materials Science & Technology

opportunity location
64.15.85.B2884 Washington, DC 203755321


name email phone
C. Stephen Hellberg 202.767.3934


The cost of exact computations of molecules and materials diverges exponentially in the number of orbitals on classical computers.  Using quantum computation, the cost becomes polynomial, allowing much larger systems to be simulated in principle.  The Noisy Intermediate-Scale Quantum (NISQ) technology available today is limited to short-depth circuits on tens of quantum bits (qubits), but the industry is improving rapidly.

The objective of this research is to squeeze the most computational power from current NISQ computers for simulations of molecules and materials.  We will improve current Variational Quantum Eigensolvers (VQE) [1] in two directions: 

  • Using symmetries of the Hamiltonians, we will reduce the size of the Hilbert space, allowing larger systems to be simulated on smaller quantum computers.
  • We will improve the implementation of the VQE to allow a more accurate solutions in shorter-depth quantum circuits.

[1]  Kandala, A., et al. Nature 567, 491–495 (2019).

key words
Quantum computers; Quantum simulations; Quantum algorithms; Quantum information processing; Materials science; Defects; Many-body physics; Model Hamiltonians; Hubbard model; Density functional theory; Theoretical physics; Computational physics; Condensed matter


Citizenship:  Open to U.S. citizens and permanent residents
Level:  Open to Postdoctoral applicants


Base Stipend Travel Allotment Supplementation
$94,199.00 $3,000.00
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