David Ceperley

About

Professor David Ceperley is a founder professor in physics at the University of Illinois Urbana-Champaign, with a research focus on the electronic structure of condensed matter. His work involves developing computational methods for condensed matter starting from the fundamental many-body equations, primarily utilizing quantum Monte Carlo simulations. These methods are used to find exact properties of many-body systems and are applied to diverse solids and liquids, including studies of electron fluids, high-pressure hydrogen metallization, and cold atom systems. His significant contributions include calculations of the energy of the electron gas, which provide essential input for electronic structure calculations, and pioneering the development and application of path integral Monte Carlo methods for quantum systems at finite temperature, such as superfluid helium and hydrogen under extreme conditions. Professor Ceperley's academic background includes a BS in physics from the University of Michigan and a Ph.D. in physics from Cornell University. He has worked at the University of Paris, Rutgers University, Lawrence Berkeley National Laboratory, and Lawrence Livermore National Laboratory before joining the University of Illinois in 1987. His research has earned him numerous honors, including election to the US National Academy of Sciences, fellowship in the American Physical Society, and membership in the American Academy of Arts and Sciences. His work broadly contributes to…

Research topics

• Physics
• Materials science
• Quantum mechanics
• Thermodynamics
• Statistics
• Condensed matter physics
• Mathematical analysis
• Mathematics
• Atomic physics
• Statistical physics

Selected publications

• Toward first principles-based simulations of dense hydrogen

  Physics of Plasmas · 2024-11-01 · 73 citations

  articleOpen access

  Accurate knowledge of the properties of hydrogen at high compression is crucial for astrophysics (e.g., planetary and stellar interiors, brown dwarfs, atmosphere of compact stars) and laboratory experiments, including inertial confinement fusion. There exists experimental data for the equation of state, conductivity, and Thomson scattering spectra. However, the analysis of the measurements at extreme pressures and temperatures typically involves additional model assumptions, which makes it diffi…

  PublisherOA PDFDOI

• Stable Solid Molecular Hydrogen above 900 K from a Machine-Learned Potential Trained with Diffusion Quantum Monte Carlo

  Physical Review Letters · 2023 · 44 citations

  Senior authorCorresponding

  We survey the phase diagram of high-pressure molecular hydrogen with path integral molecular dynamics using a machine-learned interatomic potential trained with quantum Monte Carlo forces and energies. Besides the HCP and C2/c-24 phases, we find two new stable phases both with molecular centers in the Fmmm-4 structure, separated by a molecular orientation transition with temperature. The high temperature isotropic Fmmm-4 phase has a reentrant melting line with a maximum at higher temperature (14…

  PublisherOA PDFDOI

• Electronic band gaps from quantum Monte Carlo methods

  Physical review. B./Physical review. B · 2020 · 40 citations

  Accurate prediction of the fundamental gap in insulators is a challenge for electronic structure theories. Electronic correlation and finite-size effects can significantly change the fundamental gap. Using quantum Monte Carlo, the authors show here that the fundamental gap can be calculated as the derivative discontinuity of the energy with respect to the electron density in the grand-canonical ensemble. Further, the finite-size error can be understood and corrected using information encoded in…

  DOI

• Energy Gap Closure of Crystalline Molecular Hydrogen with Pressure

  Physical Review Letters · 2020 · 40 citations

  We study the gap closure with pressure of crystalline molecular hydrogen. The gaps are obtained from grand-canonical quantum Monte Carlo methods properly extended to quantum and thermal crystals, simulated by coupled electron ion Monte Carlo methods. Nuclear zero point effects cause a large reduction in the gap (∼2 eV). Depending on the structure, the fundamental indirect gap closes between 380 and 530 GPa for ideal crystals and 330-380 GPa for quantum crystals. Beyond this pressure the system e…

  DOI

• Training models using forces computed by stochastic electronic structure methods

  Electronic Structure · 2024-02-29 · 10 citations

  articleOpen access1st authorCorresponding

  Abstract Quantum Monte Carlo (QMC) can play a very important role in generating accurate data needed for constructing potential energy surfaces. We argue that QMC has advantages in terms of a smaller systematic bias and an ability to cover phase space more completely. The stochastic noise can ease the training of the machine learning model. We discuss how stochastic errors affect the generation of effective models by analyzing the errors within a linear least squares procedure, finding that ther…

  PublisherOA PDFDOI

Recent grants

• Computational Methods for Electronic Structure

  NSF · $540k · 2004–2008

• CMG COLLABORATIVE RESEARCH: Quantum Monte Carlo Calculations of Deep Earth Materials

  NSF · $230k · 2010–2014

• ITR: Materials Computation Center

  NSF · $4.0M · 2003–2012

Frequent coauthors

• Carlo Pierleoni

  164 shared

• Markus Holzmann

  Centre National de la Recherche Scientifique

  112 shared

• Richard M. Martin

  69 shared

• B. Bernu

  Sorbonne Université

  47 shared

• Miguel A. Morales

  44 shared

• M. H. Kalos

  Lawrence Livermore National Laboratory

  36 shared

• Nandini Trivedi

  32 shared

• Lucia Reining

  Commissariat à l'Énergie Atomique et aux Énergies Alternatives

  29 shared

Education

• PhD, Physics

  Cornell University

  1976

Awards & honors

• Berni J. Alder CECAM Prize (2016)
• Member, International Academy of Quantum Molecular Sciences…
• Blue Waters Professor (2014)
• Center for Advanced Studies Professor (2009)
• Founder Professor of Engineering (2006)

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