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Recently, sophisticated deep learning-based approaches have been developed for generating efficient initial guesses to accelerate the convergence of density functional theory (DFT) calculations. While the actual initial guesses are often…

Large Language Model (LLM) inference requires substantial computational resources, yet CPU-based inference remains essential for democratizing AI due to the widespread availability of CPUs compared to specialized accelerators. However,…

The ground state electron density -- obtainable using Kohn-Sham Density Functional Theory (KS-DFT) simulations -- contains a wealth of material information, making its prediction via machine learning (ML) models attractive. However, the…

Density functional theory (DFT) is a fundamental method for simulating quantum chemical properties, but it remains expensive due to the iterative self-consistent field (SCF) process required to solve the Kohn-Sham equations. Recently, deep…

We introduce a practical hybrid approach that combines orbital-free density functional theory (DFT) with Kohn-Sham DFT for speeding up first-principles molecular dynamics simulations. Equilibrated ionic configurations are generated using…

Model-free deep reinforcement learning (RL) has demonstrated its superiority on many complex sequential decision-making problems. However, heavy dependence on dense rewards and high sample-complexity impedes the wide adoption of these…

Kohn-Sham Density Functional Theory (KS-DFT) has been traditionally solved by the Self-Consistent Field (SCF) method. Behind the SCF loop is the physics intuition of solving a system of non-interactive single-electron wave functions under…

We consider class incremental learning (CIL) problem, in which a learning agent continuously learns new classes from incrementally arriving training data batches and aims to predict well on all the classes learned so far. The main challenge…

An intelligent Real-Time Sensing (RTS) system must continuously acquire, update, integrate, and apply knowledge to adapt to real-world dynamics. Managing distributed intelligence in this context requires Federated Continual Learning (FCL).…

Linear-scaling implementations of density functional theory (DFT) reach their intended efficiency regime only when applied to systems having a physical size larger than the range of their Kohn-Sham density matrix (DM). This causes a problem…

Density Functional Theory (DFT) is a pivotal method within quantum chemistry and materials science, with its core involving the construction and solution of the Kohn-Sham Hamiltonian. Despite its importance, the application of DFT is…

It is well known that the self-consistent field (SCF) iteration for solving the Kohn-Sham (KS) equation often fails to converge, yet there is no clear explanation. In this paper, we investigate the SCF iteration from the perspective of…

Reliable and robust convergence to the electronic ground state within density functional theory (DFT) Kohn-Sham (KS) calculations remains a thorny issue in many systems of interest. In such cases, charge sloshing can delay or completely…

Noncollinear (NC) magnetism and spin-orbit coupling (SOC) are indispensable for predictive ab initio materials simulations with pronounced relativistic effects and magnetic frustration, yet they significantly increase the cost of…

The decentralized Federated Learning (FL) setting avoids the role of a potentially unreliable or untrustworthy central host by utilizing groups of clients to collaboratively train a model via localized training and model/gradient sharing.…

Adversarial Imitation Learning (AIL) is a broad family of imitation learning methods designed to mimic expert behaviors from demonstrations. While AIL has shown state-of-the-art performance on imitation learning with only small number of…

Class incremental learning (CIL) requires an agent to learn distinct tasks consecutively with knowledge retention against forgetting. Problems impeding the practical applications of CIL methods are twofold: (1) non-i.i.d batch streams and…

The inherently high computational cost of iterative self-consistent-field (SCF) methods proves to be a critical issue delaying visual and haptic feedback in real-time quantum chemistry. In this work, we introduce two schemes for SCF…

Solving the Kohn-Sham eigenvalue problem constitutes the most computationally expensive part in self-consistent density functional theory (DFT) calculations. In a previous paper, we have proposed a nonlinear Chebyshev-filtered subspace…

Incremental Learning (IL) is an interesting AI problem when the algorithm is assumed to work on a budget. This is especially true when IL is modeled using a deep learning approach, where two com- plex challenges arise due to limited memory,…