Group photo and other Workshop photos can be found here

Thank you to everyone who participated in ES 2016! We look forward to seeing you next year in Princeton.


We are very pleased to welcome you to the campus of the University of New Mexico in Albuquerque for the 28th Annual Workshop on Recent Developments in Electronic Structure Methods. This distinguished workshop series, originated by David M. Ceperley and Richard M. Martin (Physics, University of Illinois) in 1989, brings together researchers and practitioners of electronic structure theory from universities, colleges, institutes, and laboratories in the U.S. and abroad. Invited talks and poster presentations will describe theoretical and algorithmic advances, new methods for computing previously inaccessible properties, techniques for obtaining improved computational efficiency and accuracy, and novel applications to the study of molecules, liquids, and materials. The Workshop represents an exceptional opportunity for students, postdocs, and senior scientists to meet in a relaxed, informal setting to discuss the latest advances in the field.

Topics include: Structural optimization · Quantum Monte Carlo · Model Hamiltonians · Time-dependent DFT · Topological insulators and Weyl semimetals · LDA-DMFT · Excitonic materials · Quantum entanglement · Novel DFT/mixed many-body approaches for electron correlation and optical excitations · DFT and warm dense matter · Magnetic structure and rare earth materials · Defects in semiconductors · Strongly-correlated systems · Novel algorithms and frameworks for materials simulation · Materials Genome · Tensor networks · O(N) methods


Invited Speakers

Maximilian Amsler, Northwestern, Materials Genome and structure optimization: Theory and application of structural
optimization via minima hopping
Roland Assaraf, Universite’ Pierre et Marie Curie, Computing efficiently energy derivatives in quantum Monte Carlo
with multi-determinant expansions
Volker Blum, Duke, All-electron electronic structure pathway to challenges in molecules, materials and “energy”
Barry Bradlyn, Princeton, New frontiers for topological semimetals
Hitesh Changlani, University of Illinois, Urbana-Champaign, Density-matrix based determination of low-energy
model Hamiltonians from ab initio wave functions.
Hardy Gross, Max-Planck Institute, Halle, Ultrafast laser-induced demagnetization of solids: Understanding the
mechanism with real-time TDDFT
Svetlana Kilina, North Dakota State, Theoretical insights into the surface chemistry and its effect on the excited state
and its coherent properties in nanomaterials
Youngkuk Kim, University of Pennsylvania, Nonsymmorphic Dirac and double Dirac semimetals
Marcus Knudson, Sandia National Laboratories, Dynamic compression experiments on deuterium and their
implications for first-principles theory
Mel Levy, Tulane, On variational principles in time-independent density functional theory
Deyu Lu, Brookhaven National Laboratory, Local representation of the dielectric response: Theory and applications
Christian Negre, Los Alamos National Laboratory, Next-generation quantum based Born-Oppenheimer molecular dynamics:
Towards hundred-thousand atoms over nanoseconds of time evolution
Sivan Refaely-Abramson, Lawrence Berkeley Laboratory, Solid-state excitations from density-functional theory
Julie Staunton, Warwick, Complex magnetism of lanthanide intermetallics and the role of their valence electrons
Cormac Toher, Duke, Progress in automatic quantum mechanical calculations of materials thermodynamics
Julien Toulouse, Universite’ Pierre et Marie Curie, Combining density functional theory and many-body methods
Norm Tubman, University of California, Berkeley, Quantum dissection of a covalent bond
Carsten Ullrich, Missouri, Excitons in solids: TDDFT versus many-body perturbation theory
Ching-Ming Wei, Institute of Atomic and Molecular Sciences Academia Sinica, Quantum Monte Carlo
studies of interactions in van der Waals bilayer systems
Alan Wright, Sandia National Laboratories, Density-functional theory investigation of point defects in GaAs
Tao Xiang, Institute of Physics, Chinese Academy of Sciences, Renormalization of tensor network models
Jian-Xin Zhu, Los Alamos National Laboratory, Electronic correlation effects in plutonium metals and compounds



All workshop talks and poster sessions will be held at the Science and Math Learning Center (SMLC), in the heart of the UNM campus. Dormitory accommodations are available in the new Casas del Rio complex, a short walk from the SMLC. Discounted rates have also been arranged with several downtown hotels. The hotels are approximately 10-15 min. by taxi from campus; see housing for details. The conference banquet on Tuesday evening will be held in historic Hodgin Hall--constructed in 1892 as the first UNM building--a five minute walk from the SMLC. Workshop venues and downtown hotels are highlighted on these campus and city maps; further details can also be found on the logistics page.

Note: Conference registration and reservations for the Casas del Rio dorms must be made separately.

The preliminary Scientific Program and agenda can be found here. This page will be updated continuously with information on topical sessions, confirmed speakers, and poster presentations.

We look forward to welcoming you this summer to 'electronic structure in the high desert'!


Workshop Committees

2016 Workshop on Recent Developments in Electronic Structure Methods

Executive Committee
Jerzy Bernholc (NC State)
Roberto Car (Princeton)
David Ceperley (UIUC)
James Chelikowsky (UT Austin)
Mei-Yin Chou (Georgia Tech; Academia Sinica, China)
Natalie Holzwarth (Wake Forest)
Steven Louie (UC Berkeley)
Richard M Martin (UIUC; Stanford)
Marco Buongiorno-Nardelli (Univ North Texas)
Warren Pickett (UC Davis)
Andrew Rappe (Univ Pennsylvania)
John Rehr (Univ Washington)
Cyrus Umrigar (Cornell)
David Vanderbilt (Rutgers)
Shiwei Zhang (William and Mary)

Organizing Committee
Susan R Atlas (UNM), Co-Chair
Normand A Modine (SNL), Co-Chair
Andrew D Baczewski (SNL)
Bruna Jacobson (UNM)
Ryan S Johnson (UNM)
Luke Shulenburger (SNL)
Blas P Uberuaga (LANL)

Administrative Committee
Abra Altman (UNM)
Sara Cordova (UNM)


Workshop Sponsors

We are deeply grateful to the following for their generous support of ES '16:

University of New Mexico

Department of Chemistry and Chemical Biology
Department of Physics & Astronomy
Center for Advanced Research Computing
Office of the Vice President for Research

National Science Foundation
Center for Nonlinear Studies, Los Alamos National Laboratory
New Mexico Consortium


The ES ’16 conference Logo was designed by Sara Cordova (UNM Center for Advanced Research Computing), with contributions from Ryan Johnson and Susan Atlas. It incorporates abstract representations of the Sandia and Manzano mountains which dominate the landscape to the east of Albuquerque, the Zia Sun symbol from the New Mexico state flag, and a formaldehyde molecule symbolizing the electronic structure focus of the Workshop.