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20112026
most citedBy-passing the Kohn-Sham equations with machine learning

729 citations

Showing 2023Show all

22 papers · 1 filter

physics.chem-ph2023★ 132 cited

DPA-2: a large atomic model as a multi-task learner

Duo Zhang, Xinzijian Liu, Xiangyu Zhang +40

The rapid advancements in artificial intelligence (AI) are catalyzing transformative changes in atomic modeling, simulation, and design. AI-driven potential energy models have demo…

math.OC2023★ 1 cited

Non-standard Stochastic Control with Nonlinear Feynman-Kac Costs

Rene Carmona, Mathieu Lauriere, Pierre-Louis Lions

We consider the conditional control problem introduced by P.L. Lions in his lectures at the Collège de France in November 2016. In his lectures, Lions emphasized some of the major…

cond-mat.mes-hall2023★ 5 cited

Non-linear Landau fan diagram for graphene electrons exposed to a moiré potential

Pilkyung Moon, Youngwook Kim, Mikito Koshino +3

Due to Landau quantization, the conductance of two-dimensional electrons exposed to a perpendicular magnetic field exhibits oscillations that generate a fan of linear trajectories…

quant-ph2023★ 3 cited

Quantum conditional mutual information of W state in non-inertial frames

H Saveetha, Peter P. Rohde, R Chandrashekar

Quantum conditional mutual information (QCMI) is a versatile information theoretic measure. It is used to find the amount of correlations between two qubits from the perspective of…

math.PR2023

Non-convergence to unstable equilibriums for continuous-time and discrete-time stochastic processes

Olivier Raimond, Pierre Tarres

We prove non-convergence theorems towards an unstable equilibrium (or a trap) for stochastic processes. The processes we consider are continuous-time or discrete-time processes and…

cond-mat.supr-con2023★ 60 cited

Sensitive dependence of pairing symmetry on Ni- crystal field splitting in the nickelate superconductor LaNiO

Chengliang Xia, Hongquan Liu, Shengjie Zhou +1

The discovery of high-temperature superconductivity in LaNiO under pressure has drawn great attention. However, consensus has not been reached on its pairing symmetry i…

math.RT2023

Cuspidal -modular representations of distinguished by a Galois involution

Robert Kurinczuk, Nadir Matringe, Vincent Sécherre

Let be a quadratic extension of non-Archimedean locally compact fields of residual characteristic with Galois automorphism , and let be an algebraically clo…

math.NA2023

Faster randomized partial trace estimation

Tyler Chen, Robert Chen, Kevin Li +3

We develop randomized matrix-free algorithms for estimating partial traces, a generalization of the trace arising in quantum physics and chemistry. Our algorithm improves on the ty…

quant-ph2023★ 3 cited

Efficient preparation of the AKLT State with Measurement-based Imaginary Time Evolution

Tianqi Chen, Tim Byrnes

Quantum state preparation plays a crucial role in several areas of quantum information science, in applications such as quantum simulation, quantum metrology and quantum computing.…

physics.atom-ph2023★ 7 cited

PyStructureFactor: A Python code for the molecular structure factor in tunneling ionization rates

Shanshan Song, Mingyu Zhu, Hongcheng Ni +1

Tunneling ionization is at the core of strong-field and attosecond science. In this paper, we present PyStructureFactor - a general Python code towards the calculation of the struc…

math.MG2023

The Legendre transform, the Laplace transform and valuations

Jin Li

We first prove that the Legendre transform is the only continuous and contravariant valuation that behaves as a conjugation of two important translations on super-…

cs.IR2023★ 2 cited

GEMRec: Towards Generative Model Recommendation

Yuanhe Guo, Haoming Liu, Hongyi Wen

Recommender Systems are built to retrieve relevant items to satisfy users' information needs. The candidate corpus usually consists of a finite set of items that are ready to be se…

physics.flu-dyn2023★ 6 cited

Large-scale circulation reversals explained by pendulum correspondence

Nicholas J. Moore, Jinzi Mac Huang

We introduce a low-order dynamical system to describe thermal convection in an annular domain. The model derives systematically from a Fourier-Laurent truncation of the governing N…

math.NA2023★ 4 cited

Local Element Operations for Curved Simplex Meshes

Andrew Shi, Per-Olof Persson

Mesh optimization procedures are generally a combination of node smoothing and discrete operations which affect a small number of elements to improve the quality of the overall mes…

cond-mat.quant-gas2023

Topological Unwinding in an Exciton-Polariton Condensate Array

Guitao Lyu, Yuki Minami, Na Young Kim +2

The phase distribution in a Bose-Einstein condensate can realize various topological states classified by distinct winding numbers. While states with different winding numbers are…

math.AP2023★ 1 cited

Exact controllability of incompressible ideal magnetohydrodynamics in D

Manuel Rissel

This work examines the controllability of planar incompressible ideal magnetohydrodynamics (MHD). Interior controls are obtained for problems posed in doubly-connected regions; sim…

physics.chem-ph2023★ 30 cited

HF trimer: 12D fully coupled quantum calculations of HF-stretch excited intramolecular and intermolecular vibrational states using contracted bases of intramolecular and intermolecular eigenstates

Peter M. Felker, Zlatko Bačić

We present the computational methodology which for the first time allows rigorous twelve-dimensional (12D) quantum calculations of the coupled intramolecular and intermolecular vib…

cond-mat.mtrl-sci2023★ 48 cited

Geometric Deep Learning for Molecular Crystal Structure Prediction

Michael Kilgour, Jutta Rogal, Mark Tuckerman

We develop and test new machine learning strategies for accelerating molecular crystal structure ranking and crystal property prediction using tools from geometric deep learning on…

quant-ph2023★ 3 cited

Simultaneous Quantum Squeezing of Light Polarizations and Atomic Spins in a Cold Atomic Gas

Jinzhong Zhu, Yue Mu, Guoxiang Huang

We present a scheme to realize simultaneous quantum squeezing of light polarizations and atomic spins via a perturbed double electromagnetically induced transparency (DEIT) in a co…

stat.ML2023★ 2 cited

Actor-Critic learning for mean-field control in continuous time

Noufel Frikha, Maximilien Germain, Mathieu Laurière +2

We study policy gradient for mean-field control in continuous time in a reinforcement learning setting. By considering randomised policies with entropy regularisation, we derive a…

cond-mat.mtrl-sci2023★ 19 cited

Spin State Disproportionation in Insulating Ferromagnetic LaCoO3 Epitaxial Thin Films

Shanquan Chen, Jhong-Yi Chang, Qinghua Zhang +14

The origin of insulating ferromagnetism in epitaxial LaCoO3 films under tensile strain remains elusive despite extensive research efforts have been devoted. Surprisingly, the spin…

quant-ph2023★ 12 cited

Deep learning of many-body observables and quantum information scrambling

Naeimeh Mohseni, Junheng Shi, Tim Byrnes +1

Machine learning has shown significant breakthroughs in quantum science, where in particular deep neural networks exhibited remarkable power in modeling quantum many-body systems.…