Related papers: An Efficient DFT Solver for Nanoscale Simulations …
We develop new tools for isolating CFTs using the numerical bootstrap. A "cutting surface" algorithm for scanning OPE coefficients makes it possible to find islands in high-dimensional spaces. Together with recent progress in large-scale…
We introduce Flexi-VAE, a data-driven framework for efficient single-shot forecasting of nonlinear parametric partial differential equations (PDEs), eliminating the need for iterative time-stepping while maintaining high accuracy and…
The electromagnetic behavior of plasmonic structures can be predicted after discretizing and solving a linear system of equations, derived from a continuous surface integral equation (SIE) and the appropriate boundary conditions, using a…
For single-carrier systems with frequency domain equalization, decision feedback equalization (DFE) performs better than linear equalization and has much lower computational complexity than sequence maximum likelihood detection. The main…
Natural orbital functional (NOF) theory offers a promising approach for studying strongly correlated systems at an affordable computational cost, with an accuracy comparable to highly demanding wavefunction-based methods. However, its…
We propose an orbital optimized method for unitary coupled cluster theory (OO-UCC) within the variational quantum eigensolver (VQE) framework for quantum computers. OO-UCC variationally determines the coupled cluster amplitudes and also…
Time-dependent orbital-free DFT is an efficient method for calculating the dynamic properties of large scale quantum systems due to the low computational cost compared to standard time-dependent DFT. We formalize this method by mapping the…
This paper presents a new single-source surface integral equation (SS-SIE) to model composite penetrable objects. In the proposed formulation, the surface electric and magnetic fields on all interior boundaries are first eliminated through…
By adopting a divide-and-conquer strategy, subsystem-DFT (sDFT) can dramatically reduce the computational cost of large-scale electronic structure calculations. The key ingredients of sDFT are the nonadditive kinetic energy and…
We demonstrate in the present study that self-consistent calculations based on the self-energy functional theory (SFT) are possible for the electronic structure of realistic systems in the context of quantum chemistry. We describe the…
Continuous normalizing flows (CNFs) and diffusion models (DMs) generate high-quality data from a noise distribution. However, their sampling process demands multiple iterations to solve an ordinary differential equation (ODE) with high…
Physical unclonable functions (PUFs) involve challenging practical applications of error-correcting codes (ECCs), requiring extremely low failure rates on the order of $10^{-6}$ and below despite raw input bit error rates as high as 22%.…
We have developed a couple of optimal damping algorithms (ODAs) for unrestricted Hartree-Fock (UHF) calculations of open-shell molecular systems. A series of equations were derived for both concurrent and alternate constructions of alpha-…
One of the most important topics in quantum scientific computing is solving differential equations. In this paper, generalized quantum functional expansion (QFE) framework is proposed. In the QFE framework, a functional expansion of…
In this paper, we propose a meshfree method based on the Gaussian radial basis function (RBF) to solve both classical and fractional PDEs. The proposed method takes advantage of the analytical Laplacian of Gaussian functions so as to…
Orbital-free density functional theory (OFDFT) is a quantum chemistry formulation that has a lower cost scaling than the prevailing Kohn-Sham DFT, which is increasingly desired for contemporary molecular research. However, its accuracy is…
An extension of the Variational Quantum Eigensolver (VQE) method is presented where a quantum computer generates an accurate exchange-correlation potential for a Density Functional Theory (DFT) simulation on classical hardware. The method…
We have developed and implemented a self-consistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical LCAO basis set, which includes multiple-zeta and polarization orbitals. Exchange and…
Dynamical Mean Field Theory (DMFT) is one of the powerful computational approaches to study electron correlation effects in solid-state materials and molecules. Its practical applicability is, however, limited by the quantity of numerical…
The continued miniaturization of semiconductor devices, represented by Moore's law, has reached the atomic scale limit, requiring nanoscale quantum mechanical effects to be included in device simulations without empirical parameters. For…