Related papers: DBFFT: A displacement based FFT approach for non-l…
In this paper, we assess the performance of four iterative algorithms for solving non-symmetric rank-deficient linear systems arising in the FFT-based homogenization of heterogeneous materials defined by digital images. Our framework is…
The journey of theoretical study on semiconductors is reviewed in a non-conventional way. We have started with the basic introduction of Hartree-Fock method and introduce the fundamentals of Density Functional Theory (DFT). From the oldest…
Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…
The relaxed physical factorization (RPF) preconditioner is a recent algorithm allowing for the efficient and robust solution to the block linear systems arising from the three-field displacement-velocity-pressure formulation of coupled…
We present in full detail a newly developed formalism enabling density functional perturbation theory (DFPT) calculations from a DFT+$U$ ground state. The implementation includes ultrasoft pseudopotentials and is valid for both insulating…
The convergence to the self-consistency in the dynamical-mean-field-theory (DMFT) calculations for models of correlated electron systems can be significantly accelerated by using an appropriate mixing of hybridization functions which are…
Deep-learning density functional theory (DFT) shows great promise to significantly accelerate material discovery and potentially revolutionize materials research. However, current research in this field primarily relies on data-driven…
Recent progress in image deblurring techniques focuses mainly on operating in both frequency and spatial domains using the Fourier transform (FT) properties. However, their performance is limited due to the dependency of FT on stationary…
The transformer model is known to be computationally demanding, and prohibitively costly for long sequences, as the self-attention module uses a quadratic time and space complexity with respect to sequence length. Many researchers have…
The feedback particle filter (FPF), a resampling-free algorithm proposed over a decade ago, modifies the particle filter (PF) by incorporating a feedback structure. Each particle in FPF is regulated via a feedback gain function (lacking a…
Density functional theory (DFT), one of the most widely utilized methods available to computational chemistry, fails to describe systems with statically correlated electrons. To address this shortcoming, in previous work we transformed DFT…
Classical density functional theory (DFT) is a powerful framework to study inhomogeneous fluids. Its standard form is based on the knowledge of a generating free energy functional. If this is known exactly, then the results obtained by…
The standard particle-in-cell algorithm suffers from grid heating. There exists a gridless alternative which bypasses the deposition step and calculates each Fourier mode of the charge density directly from the particle positions. We show…
This paper proposes a multivariable extremum seeking scheme using Fast Fourier Transform (FFT) for a network of subsystems working towards optimizing the sum of their local objectives, where the overall objective is the only available…
A new hybrid mixed discontinuous Galerkin finite element (HMDGFE) method is constructed for incompressible miscible displacement problem. In this method, the hybrid mixed finite element (HMFE) procedure is considered to solve pressure and…
Human Activity Recognition is an important task in many human-computer collaborative scenarios, whilst having various practical applications. Although uni-modal approaches have been extensively studied, they suffer from data quality and…
Density functional theory (DFT) stands as a cornerstone method in computational quantum chemistry and materials science due to its remarkable versatility and scalability. Yet, it suffers from limitations in accuracy, particularly when…
Mean-field theories have proven to be efficient tools for exploring diverse phases of matter, complementing alternative methods that are more precise but also more computationally demanding. Conventional mean-field theories often fall short…
The stationary functional of the all-electron density functional plus dynamical mean field theory (DFT+DMFT) formalism to perform free energy calculations and structural relaxations is implemented for the first time. Here, the first order…
Understanding fracture in cementitious materials caused by the deposition and growth of corrosion products requires scale-bridging approaches due to the large length-scale difference between the micro-pores, where deposition occurs, and the…