Welcome

Graduate student and postdoctoral openings: (updated Dec 1, 2018)
At the moment the group is at maximum capacity. All postdoctoral positions have been filled.  We will post a note here if there are openings to that effect.  Generally, this status changes on a 6-12 month time scale.
 
Public software releases:
1. BoSS slave-boson code released July 13 2018!  See the news link
2. OpenAtom GW code released September 3 2018!  See the news link
 
Our research group studies condensed matter systems, often in the solid state, using first principles or ab initio electronic structure methods. We are part of
  • Yale Applied Physics at Yale University
  • Yale Physics and the Condensed Matter Theory Group
  • CRISP: Yale’s NSF MRSEC center
We study the physics of condensed matter systems, usually the solid state, using first principles or ab initio methods. We solve the quantum mechanical many-body problem of interacting electrons and ions to the best of our abilities, with the fewest approximations possible, and with no adjustable parameters or fitting. The cost is that the calculations must be done numerically and can be quite difficult to perform. The advantage is that the results are generally reliable and accurate, and hence can be compared with confidence to experimental findings to help understand, clarify, and even predict observed physical phenomena.
 
The reliability also implies that we can use ab initio modeling as an ideal virtual laboratory to study microscopic physical phenomena. By ideal we mean that the physical setup (atomic positions, boundary conditions, imposed fields, etc.) is specifiable and modifiable at will.
 

News

Borophene on Cu (111) : electron transfer from Cu to B
December 3, 2018
A joint work by experiment and theory on the structure of 2D borophone (monolayer of boron) on Cu (111).  This represents significant progress for the borophone field since...
Schrodinger-Poission solution
November 26, 2018
A joint theory and experiment work on mobility control and enhancement of 2D electron gases at oxide/semiconductor interfaces.  Published in Physical Review Materials DOI 10....
Local density of states of topological surfaces staates on SnTe (001) surface
November 20, 2018
Defects that break crytalline symmetry can suppress the topological surface states of the topological crytalline insulator (TCI) SnTe.  This paper presents experiment and...
September 3, 2018
The Yale-IBM-UIUC OpenAtom collaboration has released its for massively parallel GW implementation using the UIUC-developed charm++ parallel runtime system (middleware).  The...
BoSS code: electron described as separate charge and spin
July 13, 2018
We are happy to announce the public release of the slave-boson code “BoSS” (Boson Slave Solver) today!  This is a free software avaialble to you to perform slave-boson...
Scaling and local bonding motif of lone-pair systems
June 4, 2018
The paper “Nature of Lone-Pair–Surface Bonds and Their Scaling Relations” is out! It describes how an important class of molecules with active 2p lone pair electrons (water,...
December 18, 2017
A record mobility change at the LaNiO3 / Pb(Zr0.5Ti0.5)O3 is designed theoretically and observed experimentally.  The structural modifications of the interface drive the...
December 15, 2017
A ZrO2 monolayer on Si (001) is shown to be ferroelectric using first principles theory as well as experiment.  This represents a new class of ferroelectrics and the thinnest...
October 17, 2017
Alexandru’s nice work explaining why it has been difficult to get symmetry breaking in slave-boson theories as well as how to fix this problem is now out.  A nice work...
September 19, 2017
This Nature Materials Review outlines the growing importance of picometer scale structural motifs for control and design of functional materials.  The picoscale is the...