About

K. Birgitta Whaley, born in 1956, is a Professor of Chemical Physics and the Director of the Berkeley Quantum Information and Computation Center at the University of California, Berkeley. Her academic background includes a B.A. from Oxford University, an M.Sc. and Ph.D. from the University of Chicago, and postdoctoral research at Tel Aviv University. Her research is at the interfaces of chemistry, physics, and biology, with a broad focus on quantum information and quantum computation, control and simulation of complex quantum systems, and quantum effects in biological systems. Professor Whaley's work employs concepts such as superposition, entanglement, and probabilistic measurement to encode and manipulate information, diverging from classical electronic technology. Her theoretical research encompasses quantum control, quantum measurement, analysis and simulation of open quantum systems, macroscopic quantum states, and quantum metrology. Specific areas of interest include quantum feedback control, reservoir engineering, topological quantum computation, and the analysis of macroscopic quantum superpositions in many-body systems. Her recent research in quantum biology aims to characterize and understand the role of quantum dynamical effects in biological systems, integrating physical intuition with detailed quantum simulation and insights from quantum physics, molecular quantum mechanics, and quantum information.

Research topics

• Computer Science
• Chemistry
• Theoretical computer science
• Computational chemistry
• Programming language
• Nanotechnology
• Algorithm
• Computer graphics (images)
• Data science
• Physical chemistry
• Computational science
• Physics
• Organic chemistry
• Materials science

Selected publications

• Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

  The Journal of Chemical Physics · 2021 · 1305 citations

  • Computer Science
  • Computer Science
  • Computational science

  This article summarizes technical advances contained in the fifth major release of the Q-Chem quantum chemistry program package, covering developments since 2015. A comprehensive library of exchange-correlation functionals, along with a suite of correlated many-body methods, continues to be a hallmark of the Q-Chem software. The many-body methods include novel variants of both coupled-cluster and configuration-interaction approaches along with methods based on the algebraic diagrammatic construction and variational reduced density-matrix methods. Methods highlighted in Q-Chem 5 include a suite of tools for modeling core-level spectroscopy, methods for describing metastable resonances, methods for computing vibronic spectra, the nuclear-electronic orbital method, and several different energy decomposition analysis techniques. High-performance capabilities including multithreaded parallelism and support for calculations on graphics processing units are described. Q-Chem boasts a community of well over 100 active academic developers, and the continuing evolution of the software is supported by an "open teamware" model and an increasingly modular design.

  DOI

• Modern Approaches to Exact Diagonalization and Selected Configuration Interaction with the Adaptive Sampling CI Method

  Journal of Chemical Theory and Computation · 2020 · 195 citations

  Senior authorCorresponding
  • Computer Science
  • Computer Science
  • Algorithm

  which is a simulation of 34 electrons in 152 orbitals. We also present some preliminary results for fast deterministic perturbation theory simulations that use hash functions to maintain high efficiency for treating large basis sets.

  DOI

• Exploiting chemistry and molecular systems for quantum information science

  Nature Reviews Chemistry · 2020 · 562 citations

  Senior authorCorresponding
  • Computer Science
  • Nanotechnology
  • Chemistry
  DOI

Recent grants

• Realizing Topological Phases for Quantum Information Processing

  NSF · $307k · 2008–2011

• Collaborative development of tools for optimal control of open quantum systems

  NSF · $50k · 2012–2016

• ITR: Exploration and Control of Condensed Matter Qubits

  NSF · $4.6M · 2002–2009

• Quantum Phases of Rotating Multipolar Molecules

  NSF · $420k · 2012–2015

Frequent coauthors

• Mohan Sarovar

  41 shared

• Martin Head‐Gordon

  Lawrence Berkeley National Laboratory

  35 shared

• Norm M. Tubman

  33 shared

• Julia Kempe

  33 shared

• Yongkyung Kwon

  31 shared

• Jiří Vala

  National University of Ireland, Maynooth

  31 shared

• Zeng-Zhao Li

  28 shared

• Patrick Huang

  National Cancer Institute

  27 shared

Labs

• Whaley Research GroupPI

Awards & honors

• Bergmann Award (1986)
• A. P. Sloan Foundation Fellow (1991-93)
• Alexander von Humboldt Senior Scientist (1996-97)
• Fellow, American Physical Society (2002)
• Maria Goeppert-Mayer Lecturer, UC San Diego (2005)

Similar researchers at University of California, Berkeley

• Peidong Yangh-262
• Jennifer A. Doudnah-230
• Jeffrey R. Longh-189
• John F. Hartwigh-180
• Rasmus Nielsenh-180