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Publications

The Ground State Electronic Energy of Benzene

Cornell Affiliated Author(s)
Author
Janus Eriksen
Tyler Anderson
Emiliano Deustua
Khaldoon Ghanem
Diptarka Hait
Mark Hoffmann
Seunghoon Lee
Daniel Levine
Ilias Magoulas
Jun Shen
Norm Tubman
Birgitta Whaley
Enhua Xu
Yuan Yao
Ning Zhang
Ali Alavi
Garnet Chan
Martin Head-Gordon
Wenjian Liu
Piotr Piecuch
Sandeep Sharma
Seiichiro Ten-no
C. Umrigar
Jürgen Gauss
Abstract

We report on the findings of a blind challenge devoted to determining the frozen-core, full configuration interaction (FCI) ground-state energy of the benzene molecule in a standard correlation-consistent basis set of double-ζ quality. As a broad international endeavor, our suite of wave function-based correlation methods collectively represents a diverse view of the high-accuracy repertoire offered by modern electronic structure theory.

Journal
Journal of Physical Chemistry Letters
Date Published
Funding Source
ACI-1445606
ACI-1547580
1665333
CHE-1800584
DE-AC02-05CH11231
FA9550-18-1-0095
DE-FG02-01ER15228
JP18H03900
21033001
21973054
Group (Lab)
Cyrus Umrigar Group

Manipulation of the van der Waals Magnet Cr2Ge2Te6 by Spin–Orbit Torques

Author
Vishakha Gupta
Thow Cham
Gregory Stiehl
Arnab Bose
Joseph Mittelstaedt
Kaifei Kang
Shengwei Jiang
Kin Mak
Jie Shan
Robert Buhrman
Daniel Ralph
Abstract

We report measurements of current-induced thermoelectric and spin-orbit torque effects within devices in which multilayers of the semiconducting two-dimensional van der Waals magnet Cr2Ge2Te6 (CGT) are integrated with Pt and Ta metal overlayers. We show that the magnetic orientation of the CGT can be detected accurately either electrically (using an anomalous Hall effect) or optically (using magnetic circular dichroism) with good consistency.

Journal
American Chemical Society (ACS)
Date Published
Funding Source
1719875
2776.047
DMR-1719875
N00014-18-1-2368
NNCI-2025233
DE-SC0017671
Group (Lab)
Jie Shan Group
Kin Fai Mak Group

Direct Visualization of Trimerized States in 1T−TaTe2

Cornell Affiliated Author(s)
Author
Ismail Baggari
Nikhil Sivadas
Gregory Stiehl
Jacob Waelder
Daniel Ralph
Craig Fennie
Lena Kourkoutis
Abstract

Transition-metal dichalcogenides containing tellurium anions show remarkable charge-lattice modulated structures and prominent interlayer character. Using cryogenic scanning transmission electron microscopy (STEM), we map the atomic-scale structures of the high temperature (HT) and low temperature (LT) modulated phases in 1T'-TaTe2. At HT, we directly show in-plane metal distortions which form trimerized clusters and staggered, three-layer stacking.

Journal
American Physical Society (APS)
Date Published
Funding Source
DMR-1539918
DE-SC0017671
NSF-MRI-1429155
1719875
DMR-1719875

Electrical switching of valley polarization in monolayer semiconductors

Cornell Affiliated Author(s)
Author
L. Li
S. Jiang
Z. Wang
K. Watanabe
T. Taniguchi
J. Shan
K.F. Mak
Abstract

Achieving on-demand control of the valley degree of freedom is essential for valley-based information science and technology. Optical and magnetic control of the valley degree of freedom in monolayer transition-metal dichalcogenide (TMD) semiconductors has been studied extensively. However, electrical control of the valley polarization has remained a challenge. Here we demonstrate switching of the valley polarization in monolayer WSe2 by electrical gating. This is achieved by coupling a WSe2 monolayer to a two-dimensional (2D) layered magnetic insulator CrI3.

Journal
Physical Review Materials
Date Published
Funding Source
DMR-1807810
FA9550-18-1-0480
DMR-1719875
JPMJCR15F3
Group (Lab)
Jie Shan Group
Kin Fai Mak Group

Establishing strongly-coupled 3D AdS quantum gravity with Ising dual using all-genus partition functions

Cornell Affiliated Author(s)
Author
Chao-Ming Jian
Andreas Ludwig
Zhu-Xi Luo
Hao-Yu Sun
Zhenghan Wang
Abstract

Abstract We study 3D pure Einstein quantum gravity with negative cosmological constant, in the regime where the AdS radius l is of the order of the Planck scale. Specifically, when the Brown-Henneaux central charge c = 3l/2GN (GN is the 3D Newton constant) equals c = 1/2, we establish duality between 3D gravity and 2D Ising conformal field theory by matching gravity and conformal field theory partition functions for AdS spacetimes with general asymptotic boundaries. This duality was suggested by a genus-one calculation of Castro et al. [Phys. Rev. D85 (2012) 024032].

Journal
Journal of High Energy Physics
Date Published
Funding Source
1309667
1748958
Group (Lab)
Chao-Ming Jian Group

Fabrication of Injectable Micro-Scale Opto- Electronically Transduced Electrodes (MOTEs) for Physiological Monitoring

Cornell Affiliated Author(s)
Author
S. Lee
A.J. Cortese
A. Mok
C. Wu
T. Wang
J.U. Park
C. Smart
S. Ghajari
D. Khilwani
S. Sadeghi
Y. Ji
J.H. Goldberg
C. Xu
P.L. McEuen
A.C. Molnar
Abstract

In vivo, chronic neural recording is critical to understand the nervous system, while a tetherless, miniaturized recording unit can render such recording minimally invasive. We present a tetherless, injectable micro-scale opto-electronically transduced electrode (MOTE) that is ∼ 60μ m × 30μ m × 330μ m, the smallest neural recording unit to date. The MOTE consists of an AlGaAs micro-scale light emitting diode (μ LED) heterogeneously integrated on top of conventional 180nm complementary metal-oxide-semiconductor (CMOS) circuit.

Journal
Journal of Microelectromechanical Systems
Date Published
Funding Source
DMR-1120296
ECCS-1542081
R21-EY027581
U01-NS107687
Group (Lab)
Paul McEuen Group

The 2021 quantum materials roadmap

Cornell Affiliated Author(s)
Author
F. Giustino
J.H. Lee
F. Trier
M. Bibes
S.M. Winter
R. Valentí
Y.-W. Son
L. Taillefer
C. Heil
A.I. Figueroa
B. Plaçais
Q. Wu
O.V. Yazyev
E.P.A.M. Bakkers
J. Nygård
P. Forn-Díaz
S. de Franceschi
J.W. McIver
L.E.F. Torres
T. Low
A. Kumar
R. Galceran
S.O. Valenzuela
M.V. Costache
A. Manchon
Eun-Ah Kim
G.R. Schleder
A. Fazzio
S. Roche
Abstract

In recent years, the notion of ‘Quantum Materials’ has emerged as a powerful unifying concept across diverse fields of science and engineering, from condensed-matter and coldatom physics to materials science and quantum computing.

Journal
JPhys Materials
Date Published
Group (Lab)

Almost exact energies for the Gaussian-2 set with the semistochastic heat-bath configuration interaction method

Cornell Affiliated Author(s)
Author
Y. Yao
E. Giner
J. Li
J. Toulouse
C.J. Umrigar
Abstract

The recently developed semistochastic heat-bath configuration interaction (SHCI) method is a systematically improvable selected configuration interaction plus perturbation theory method capable of giving essentially exact energies for larger systems than is possible with other such methods. We compute SHCI atomization energies for 55 molecules that have been used as a test set in prior studies because their atomization energies are known from experiment.

Journal
Journal of Chemical Physics
Date Published
Funding Source
ACI-1547580
ACI-1445606
1445606
FA9550-18-1-0095
Group (Lab)
Cyrus Umrigar Group

Thermal transport of helium-3 in a strongly confining channel

Cornell Affiliated Author(s)
Author
D. Lotnyk
A. Eyal
N. Zhelev
T.S. Abhilash
E.N. Smith
M. Terilli
J. Wilson
E. Mueller
D. Einzel
J. Saunders
J.M. Parpia
Abstract

The investigation of transport properties in normal liquid helium-3 and its topological superfluid phases provides insights into related phenomena in electron fluids, topological materials, and putative topological superconductors. It relies on the measurement of mass, heat, and spin currents, due to system neutrality. Of particular interest is transport in strongly confining channels of height approaching the superfluid coherence length, to enhance the relative contribution of surface excitations, and suppress hydrodynamic counterflow.

Journal
Nature Communications
Date Published
Funding Source
2002692
DMR-1708341
NNCI-1542081
PHY-1806357
824109
DMR-1719875
EP/J022004/1
Group (Lab)
Jeevak Parpia Group

Deconfined metal-insulator transitions in quantum Hall bilayers

Cornell Affiliated Author(s)
Author
L. Zou
Debanjan Chowdhury
Abstract

We propose that quantum Hall bilayers in the presence of a periodic potential at the scale of the magnetic length can host examples of a deconfined metal-insulator transition (DMIT), where a Fermi-liquid (FL) metal with a generic electronic Fermi surface evolves into a gapped insulator (or an insulator with Goldstone modes) through a continuous quantum phase transition. The transition can be accessed by tuning a single parameter, and its universal critical properties can be understood using a controlled framework.

Journal
Physical Review Research
Date Published
Group (Lab)
Debanjan Chowdhury Group