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|  Research group:||Condensed Matter Theory|
|  Email address:||firstname.lastname@example.org|
|  Telephone:||(848) 445-9049|
|  Fax:||(732) 445-4400|
|  Office:||Serin E275|
|  Mailing address:|| David Vanderbilt
Board of Governors Professor
Department of Physics and Astronomy
Rutgers, The State University of New Jersey
136 Frelinghuysen Road
Piscataway, NJ 08854-8019 USA
In recent decades, first-principles methods of computational electronic-structure theory have provided extremely powerful tools for predicting the electronic and structural properties of materials, using only the atomic numbers of the atoms and some initial guesses at their coordinates as input. My principal interests are in applying such methods to study the dielectric, ferroelectric, piezoelectric, and magnetoelectric properties of oxides. These may be simple bulk materials, or they may be superlattices or other nanostructured composites in which surface and interface effects are important. I also have an abiding interest in the development of new theoretical approaches and computational algorithms that can extend the reach and power of these first-principles methods. In particular, our group has made contributions to pseudopotential theory, the theory of electric polarization, the study of insulators in finite electric fields, the theory of Wannier functions and their applications, and the role of Berry phases and Berry curvatures in dielectric and magnetoelectric phenomena.
Berry Phases in Electronic Structure Theory:
Electric Polarization, Orbital Magnetization and Topological Insulators
Package for generating ultrasoft pseudopotentials.
Library of ultrasoft pseudopotentials designed and optimized for use in high-throughput DFT calculations.
Package for postprocessing a set of Bloch functions to obtain a maximally localized set of Wannier functions.
Package for setting up and solving model tight-binding Hamiltonians, with a rich feature set for computing properties related to Berry phases and curvatures, written in Python for accessibility and flexibility.
The sample PythTB programs associated with my book (see above) will
but for now they are posted
Postprocessing tool for calculating topological invariants. The
method is based on tracking the evolution of hybrid Wannier
function centers (or Wilson loop eigenvalues) to compute
Z2 invariants, Chern numbers, etc.
Postprocessing tool for calculating topological invariants. The method is based on tracking the evolution of hybrid Wannier function centers (or Wilson loop eigenvalues) to compute Z2 invariants, Chern numbers, etc.
Computational Theory of Strongly Spin-Orbit Coupled Materials
Applications are being accepted for a postdoctoral position to be supervised jointly by Prof. David Vanderbilt and Kristjan Haule in the Department of Physics and Astronomy at Rutgers University. The project will be focused on computational studies of materials having strong spin-orbit coupling in combination with competing electronic many-body, crystal field, magnetic, orbital, and other interations. Applications will include magnetic, multiferroic, and topological materials, including 2D layered materials. Expertise in first-principles density-functional methods is essential; experience with dynamical mean field theory would be a plus. Familiarity with the treatment of magnetism and spin-orbit coupling, and exposure to the theory of topological materials, would also be positive. A strong interaction with experimental collaborators is expected. Interested candidates should email me with a CV and list of references. Screening of candidates is currently under way and will continue until the position is filled.