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Mark van Schilfgaarde

Research Advisor III NEX-Materials Science

Mark van Schilfgaarde’s research has been associated with electronic structure theory and methods that implement them. He has pioneered a number of major advances in both the theory itself, particularly with ab initio methods that do not require empirical data or depend on models, their implementation in practical methods, and their application to a rich variety of phenomena in many kinds of materials.

He is known for his work in Quasiparticle Self-Consistent GW theory, a new formulation of one of the most advanced approaches to electronic structure (the GW approximation). Quasiparticle Self-Consistent GW theory dramatically improves the quality of GW and makes it suitable for many new kinds of materials. It also provides a suitable framework for many kinds of extensions, such as spin wave excitations and impact ionization. The most recent developments are aimed at extending the theory to treat strongly correlated systems by combining Quasiparticle Self-Consistent GW theory with Dynamical Mean Field Theory. 

Mark van Schilfgaarde is also known for practical implementations of new approaches to electronic structure. He co-authored a number of density-functional and GW codes that have been widely used around the world. In 1987-88, as a guest scientist in O.K. Andersen’s group in Stuttgart, he wrote its standard Linear Muffin-Tin Orbitals package, which has been a primary vehicle for many new developments in electronic structure.

Research Interests

Electronic structure theory

Quasiparticle Self-Consistent GW theory

Quantum theory of motion

Education

Ph.D Applied Physics, Stanford University

B.A. Physics, University of California, San Diego

Featured Work

Above-Band-Gap Dielectric Functions of ZnGeAs2: Ellipsometric Measurements and Quasiparticle Self-Consistent GW Calculations Physical Review B (2011)

Atomistic Origins of High-Performance in Hybrid Halide Perovskite Solar Cells Nano Letters (2014)

All-Electron Self-Consistent G W Approximation: Application to Si, MnO, and NiO Physical Review Letters (2004)

Relativistic Quasiparticle Self-Consistent Electronic Structure of Hybrid Halide Perovskite Photovoltaic Absorbers Physical Review B (2014)

Origin of the Invar Effect in Iron-Nickel Alloys Nature (1999)

Quasiparticle Self-Consistent GW Method: A Basis for the Independent-Particle Approximation Physical Review B (2007)

Coexistence of Covalent and Metallic Bonding in the Boron Intercalation Superconductor MgB2 Physical Review B (2001)

View all NREL publications for Mark van Schilfgaarde.