Multiscale modeling methods are typically envisioned as precise and predictive

simulation tools to solve complex science and engineering problems. However, even

conventional atomistic models are often insufficient in terms of computational efficiency

and accuracy to provide reliable information for the large-scale continuum models. In this

seminar, I will focus on method developments aimed at overcoming these critical

limitations.

At the beginning of the talk, I will introduce how atomic models can help us understand

the experimental observation of crystal growth in 2D materials using empirical reactive

forcefield (FF). Although atomistic models can provide useful insight at the atomic scale,

developing reliable FFs is extremely limited due to the fixed potential expressions.

Recently, neural network (NN) potentials (or surrogate models) have emerged as a way to

overcome the long-standing limitations of empirical potentials.

I will present recent developments that integrate ab-initio level calculation (DFT and

DFTB) and a PyTorch implementation of NN potentials (TorchANI) into the LAMMPS

molecular dynamics software. I will discuss the pros and cons of NN potentials illustrated

by a simple carbon system, graphene. While NN potentials can provide higher accuracy

than other FFs, e.g., ReaxFF and AIREBO, and lower computational cost than quantum

calculations, efficient sampling or data generation arises as a critical issue.

In the end, I will present the ongoing development of active learning capabilities through

LAMMPS and NNPs as an efficient sampling method for rare events. The developed

capabilities will provide useful tools for fundamental understanding of the chemical

process and mechanistic insights into the predictive design and interpretive simulation

of materials properties and processes.

Bio

GS Jung is a Research Staff at Oak Ridge National Laboratory. His research interests are

on the multiscale modeling of materials to understand their fundamental properties from

synthesis and growth to performance and failures. Before joining ORNL, he earned his

Ph.D. in multiscale modeling for 2D materials from the Massachusetts Institute of

Technology.

Advancing the frontiers of science often requires the creation of new probes to uncover the

underlying microscopic mechanisms giving rise to exotic macroscopic phenomena, such as high-

temperature superconductivity. Can quantum entangled probes uncover the inherent

entanglement of the target matter? We have recently [1-3] developed an entangled neutron

beam where individual neutrons can be entangled in spin, trajectory, and energy. To

demonstrate entanglement in these beams we crafted neutron interferometric measurements

of contextuality inequalities whose violation provided an indication of the breakdown of

Einstein's local realism. In turn, the tunable entanglement (spin-echo) length of the neutron

beam from nanometers to microns and energy differences from peV to neV opens a pathway to

a future era of entangled neutron scattering in matter. What kind of information can be

extracted with this novel entangled probe? A recent general quantum many-body entangled-

probe scattering theory [4] provides a framework to respond to this question. Interestingly, by

carefully tuning the probe's entanglement and inherent coherence properties, one can directly

access the intrinsic entanglement of the target material. This theoretical framework supports

the view that our entangled beam can be used as a multipurpose scientific tool. We are

currently [5] pursuing several ideas and developing new spin-textured entangled beams with

OAM for future experiments in candidate quantum spin liquids, unconventional

superconductors, and chiral quantum materials.

[1] J. Shen et. al., Nature Commun. 11, 930 (2020).

[2] S. Lu et. al., Phys. Rev. A 101, 042318 (2020).

[3] S. J. Kuhn et. al., Phys. Rev. Research 3, 023227 (2021).

[4] A. A. Md. Irfan, P. Blackstone, R. Pynn, and G. Ortiz, New J. Phys. 23, 083022 (2021).

[5] Q. Le Thien, S. McKay, R. Pynn, and G. Ortiz, arXiv:2207.12419.

Advancing the frontiers of science often requires the creation of new probes to uncover the

underlying microscopic mechanisms giving rise to exotic macroscopic phenomena, such as high-

temperature superconductivity. Can quantum entangled probes uncover the inherent

entanglement of the target matter? We have recently [1-3] developed an entangled neutron

beam where individual neutrons can be entangled in spin, trajectory, and energy. To

demonstrate entanglement in these beams we crafted neutron interferometric measurements

of contextuality inequalities whose violation provided an indication of the breakdown of

Einstein's local realism. In turn, the tunable entanglement (spin-echo) length of the neutron

beam from nanometers to microns and energy differences from peV to neV opens a pathway to

a future era of entangled neutron scattering in matter. What kind of information can be

extracted with this novel entangled probe? A recent general quantum many-body entangled-

probe scattering theory [4] provides a framework to respond to this question. Interestingly, by

carefully tuning the probe's entanglement and inherent coherence properties, one can directly

access the intrinsic entanglement of the target material. This theoretical framework supports

the view that our entangled beam can be used as a multipurpose scientific tool. We are

currently [5] pursuing several ideas and developing new spin-textured entangled beams with

OAM for future experiments in candidate quantum spin liquids, unconventional

superconductors, and chiral quantum materials.

[1] J. Shen et. al., Nature Commun. 11, 930 (2020).

[2] S. Lu et. al., Phys. Rev. A 101, 042318 (2020).

[3] S. J. Kuhn et. al., Phys. Rev. Research 3, 023227 (2021).

[4] A. A. Md. Irfan, P. Blackstone, R. Pynn, and G. Ortiz, New J. Phys. 23, 083022 (2021).

[5] Q. Le Thien, S. McKay, R. Pynn, and G. Ortiz, arXiv:2207.12419.

What physics does one hope to learn by looking closely at exotic quantum states of matter, esoteric to begin with, but even more so on curved surfaces?! In this talk first I will remind the audience why quantum hall states serve as paradigmatic topological quantum states of matter, highlighting their signature property: the quantization of Hall conductance, which is independent of sample-specific details to the extent that it is used for precise measurements of fundamental constants. Tracing the topological origin of this remarkable property, I will motivate by analogy the interplay between the geometry of these states and their response to “gravitational” perturbations, i.e., deformations to the real space manifold they are embedded in — on a cone, for example! This then naturally leads to a discussion of what, if any, universal signatures characterize this response. Finally, some reflections on the broader implications of these excursions, and connections to other branches of physics, including classical soft matter systems.



Short bio:

Dr. Biswas received his PhD from Harvard University, working with Prof. Subir Sachdev on experimentally relevant exotic quantum states of matter.  Prof. Bert Halperin served as mentor. While at Harvard Rudro held several fellowships including the James Mills Pierce Fellowship Award, the Purcell Fellowship and the Harvard Center for Energy and Environment Fellowship. Following postdoctoral research as an Institute of Condensed Matter Theory Fellow at UIUC, Rudro became an Assistant Professor of Physics at Purdue University, where he is currently.

What physics does one hope to learn by looking closely at exotic quantum states of matter, esoteric to begin with, but even more so on curved surfaces?! In this talk first I will remind the audience why quantum hall states serve as paradigmatic topological quantum states of matter, highlighting their signature property: the quantization of Hall conductance, which is independent of sample-specific details to the extent that it is used for precise measurements of fundamental constants. Tracing the topological origin of this remarkable property, I will motivate by analogy the interplay between the geometry of these states and their response to “gravitational” perturbations, i.e., deformations to the real space manifold they are embedded in — on a cone, for example! This then naturally leads to a discussion of what, if any, universal signatures characterize this response. Finally, some reflections on the broader implications of these excursions, and connections to other branches of physics, including classical soft matter systems.



Short bio:

Dr. Biswas received his PhD from Harvard University, working with Prof. Subir Sachdev on experimentally relevant exotic quantum states of matter.  Prof. Bert Halperin served as mentor. While at Harvard Rudro held several fellowships including the James Mills Pierce Fellowship Award, the Purcell Fellowship and the Harvard Center for Energy and Environment Fellowship. Following postdoctoral research as an Institute of Condensed Matter Theory Fellow at UIUC, Rudro became an Assistant Professor of Physics at Purdue University, where he is currently.

Cuprate high-temperature superconductors feature rich phase diagrams due to the presence of various competing degrees of freedom, inevitable disorder and high anisotropy. In cuprates, the value of the upper critical magnetic field (H_c2) and the role of charge and spin orders have long been under debate. In order to reveal the nature of the quantum phases (T -> 0) and transitions between them, in a varied magnetic field, as well as to investigate the precise interplay of charge order, disorder, and high temperature superconductivity, we perform transport measurements on (1) underdoped Bi₂Sr_0.16La_0.84CuO_6+δ, which exhibits short-range charge order, (2) overdoped Bi_2.1Sr_1.9CuO_6+δ and (3) highly overdoped Bi₂Sr₂O_6+δ, where charge order has not been observed yet. Measurements of linear transport, non-linear transport and Hall effect were performed in magnetic fields (H) up to 45 T and temperatures (T) down to 17 mK.

Cuprate high-temperature superconductors feature rich phase diagrams due to the presence of various competing degrees of freedom, inevitable disorder and high anisotropy. In cuprates, the value of the upper critical magnetic field (H_c2) and the role of charge and spin orders have long been under debate. In order to reveal the nature of the quantum phases (T -> 0) and transitions between them, in a varied magnetic field, as well as to investigate the precise interplay of charge order, disorder, and high temperature superconductivity, we perform transport measurements on (1) underdoped Bi₂Sr_0.16La_0.84CuO_6+δ, which exhibits short-range charge order, (2) overdoped Bi_2.1Sr_1.9CuO_6+δ and (3) highly overdoped Bi₂Sr₂O_6+δ, where charge order has not been observed yet. Measurements of linear transport, non-linear transport and Hall effect were performed in magnetic fields (H) up to 45 T and temperatures (T) down to 17 mK.

Plastic semiconductors incorporated into transistors have shown enormous potential for low-cost, flexible, printable electronics and bioelectronics. In my talk, I will discuss their history, operating mechanisms, and potential applications. I will highlight key challenges to these applications, and discuss some of the approaches I've taken to overcome them. I will show how these simple solutions can work towards the broad realization of organic transistors.

Plastic semiconductors incorporated into transistors have shown enormous potential for low-cost, flexible, printable electronics and bioelectronics. In my talk, I will discuss their history, operating mechanisms, and potential applications. I will highlight key challenges to these applications, and discuss some of the approaches I've taken to overcome them. I will show how these simple solutions can work towards the broad realization of organic transistors.