Related papers: PyFLOSIC: Python-based Fermi-L\"owdin orbital self…
We studied the effect of self-interaction error (SIE) on the static dipole polarizabilities of water clusters modelled with three increasingly sophisticated, non-empirical density functional approximations (DFAs), viz. the local spin…
Path integral Monte Carlo (PIMC) simulations are a cornerstone for studying quantum many-body systems. The analytic continuation (AC) needed to estimate dynamic quantities from these simulations is an inverse Laplace transform, which is…
AFSI is a novel, open-source fluid-structure interaction (FSI) solver that extends the capabilities of the FEniCS finite element library through an immersed boundary (IB) framework. Designed to simulate large deformations in hyperelastic…
(Semi)-local density functional approximations (DFAs) suffer from self-interaction error (SIE). When the first ionization energy (IE) is computed as the negative of the highest-occupied orbital (HO) eigenvalue, DFAs notoriously…
We develop a three-dimensional Eulerian framework to simulate fluid-structure interaction (FSI) problems on a fixed Cartesian grid using the geometric volume-of-fluid (VOF) method. The coupled problem involves incompressible flow and…
Density functional theory offers accurate structure prediction at acceptable computational cost, but commonly used approximations suffer from delocalization error; this results in inaccurate predictions of quantities such as energy band…
The Quantum Self-Consistent Ab-Initio Lattice Dynamics package (QSCAILD) is a python library that computes temperature-dependent effective 2nd and 3rd order interatomic force constants in crystals, including anharmonic effects. QSCAILD's…
Over the past decade, the Python-based Simulations of Chemistry Framework (PySCF) has developed into a widely used open-source platform for electronic structure theory and quantum chemical method development. This article reviews the major…
Semi-local approximations to the density functional for the exchange-correlation energy of a many-electron system necessarily fail for lobed one-electron densities, including not only the familiar stretched densities but also the less…
PYSCF is a Python-based general-purpose electronic structure platform that both supports first-principles simulations of molecules and solids, as well as accelerates the development of new methodology and complex computational workflows.…
We present PyCCE, an open-source Python library to simulate the dynamics of spin qubits in a spin bath, using the cluster-correlation expansion (CCE) method. PyCCE includes modules to generate realistic spin baths, employing coupling…
In this project, we introduce OPESCI-FD, a Python package built on symbolic mathematics to automatically generate Finite Difference models from a high-level description of the model equations. We investigate applying this framework to…
A standard practice in extragalactic population studies is the fitting of parametric models to galaxy images. From such fits, key structural parameters of galaxies such as total flux and effective radius (size) can be extracted. One of the…
We present a fully variational locally scaled self-interaction corrected (SIC) energy functional using complex optimal orbitals. This represents an important milestone for fully variational SIC energy functionals, which have been shown to…
Reconstructing metrically accurate humans and their surrounding scenes from a single image is crucial for virtual reality, robotics, and comprehensive 3D scene understanding. However, existing methods struggle with depth ambiguity,…
Quantum computing promises to revolutionize many-body simulations for quantum chemistry, but its potential is constrained by limited qubits and noise in current devices. In this work, we introduce the Lossy Quantum Selected Configuration…
We present PyXtal, a new package based on the Python programming language, used to generate structures with specific symmetry and chemical compositions for both atomic and molecular systems. This soft ware provides support for various…
Incremental full configuration interaction (iFCI) closely approximates the FCI limit with polynomial cost through a many-body expansion of the correlation energy, providing highly accurate total energies within a given basis set. To extend…
Quaternion-valued representations provide a convenient way to model coupled multi-channel signals (e.g., RGB imagery, polarization data, vector fields, and multi-detector time series). Yet practical and numerically reliable software support…
In recent years, a series of scaling correction (SC) methods have been developed in the Yang laboratory to reduce and eliminate the delocalization error, which is an intrinsic and systematic error existing in conventional density functional…