相关论文: PyFLOSIC: Python-based Fermi-L\"owdin orbital self…

An efficient algorithm for solving Poisson's equation in two and three spatial dimensions is discussed. The algorithm, which is described in detail, is based on the integral form of Poisson's equation and utilizes spherical coordinates and…

Linear scaling methods for density-functional theory (DFT) simulations are formulated in terms of localised orbitals in real-space, rather than the delocalised eigenstates of conventional approaches. In local-orbital methods, relative to…

Advancement in recent years in the field of experimental gravitation has allowed to test the equivalence principle in regimes that were previously unexplored, allowing for unprecedented verifications of general relativity and also enabling…

The delocalization error of popular density functional approximations (DFAs) leads to diversified problems in present-day density functional theory calculations. For achieving a universal elimination of delocalization error, we develop a…

Deep learning has had remarkable success in robotic perception, but its data-centric nature suffers when it comes to generalizing to ever-changing environments. By contrast, physics-based optimization generalizes better, but it does not…

We report an efficient algorithm using density fitting for the relativistic complete active space self-consistent field (CASSCF) method, which is significantly more stable than the algorithm previously reported by one of the authors [J. E.…

Complex optical design is hindered by conventional piecewise setup, which prevents modularization and therefore abstraction of subsystems at the circuit level. This limits multiple fields that require complex optics systems, including…

PHYSBO (optimization tools for PHYSics based on Bayesian Optimization) is a Python library for fast and scalable Bayesian optimization. It has been developed mainly for application in the basic sciences such as physics and materials…

Perdew-Zunger self-interaction correction (PZSIC) reintroduces an exact constraint to approximate density functional theory (DFT), but can paradoxically degrade performance and is not systematically improvable. We use the Adiabatic…

We describe the behavior of the Perdew-Zunger self-interaction-corrected local density approximation (SIC-LDA) functional when implemented in a plane-wave pseudopotential formalism with Wannier functions. Prototypical semiconductors and…

Density functional theory (DFT) is the most promising method for calculating quantum properties of molecules and materials at moderate and large scales. However, commonly used density functional approximations (DFAs) have systematic…

An accurate description of electron correlation is one of the most challenging problems in quantum chemistry. The exact electron correlation can be obtained by means of full configuration interaction (FCI). A simple strategy for…

The Perdew-Zunger(PZ) self-interaction correction (SIC) was designed to correct the one-electron limit of any approximate density functional for the exchange-correlation (xc) energy, while yielding no correction to the exact functional.…

We present PyChain, a fully parallelized PyTorch implementation of end-to-end lattice-free maximum mutual information (LF-MMI) training for the so-called \emph{chain models} in the Kaldi automatic speech recognition (ASR) toolkit. Unlike…

The Physalis method is suitable for the simulation of flows with suspended spherical particles. It differs from standard immersed boundary methods due to the use of a local spectral representation of the solution in the neighborhood of each…

We present an atomic orbital based approximate scheme for self-interaction correction (SIC) to the local density approximation of density functional theory. The method, based on the idea of Filippetti and Spaldin [Phys. Rev. B 67, 125109…

Density functional theory (DFT) and beyond-DFT methods are often used in combination with photoelectron spectroscopy to obtain physical insights into the electronic structure of molecules and solids. The Kohn-Sham eigenvalues are not…

In the present letter, it is demonstrated how full configuration interaction (FCI) results in extended basis sets may be obtained to within sub-kJ/mol accuracy by decomposing the energy in terms of many-body expansions in the virtual…

Covalent Organic Frameworks (COFs) have gained significant popularity in recent years due to their unique ability to provide a high surface area and customizable pore geometry and chemistry. These traits make COFs a highly promising choice…

In recent years, the concept of kirigami has been used in creating deployable structures for various scientific and technological applications. While high-fidelity Finite Element Analysis (FEA) is the standard for analyzing stress…