Related papers: PyFLOSIC: Python-based Fermi-L\"owdin orbital self…
We present an efficient and accurate method for calculating electronic structure and related properties of random alloys with a proper treatment of local environment effects. The method is a generalization of the locally self-consistent…
A mathematical model of plastic deformation in face-centered cubic (FCC) materials based on a balance model taking into account fundamental properties of deformation defects of a crystal lattice was developed. This model is based on a…
Chemical waves of CO oxidation on platinum surfaces exhibit complex spatio-temporal self-oscillations, yet the local electronic mechanisms driving their propagation remain poorly understood under operando conditions. In this work, we…
We present pygridsynth, an open-source Python library for ancilla-free approximate Clifford+$T$ synthesis that runs in $O(\log(1/\epsilon))$ for precision $\epsilon$. For $n=1, 2$ qubits, the library builds upon established efficient and…
We examine the role of self-interaction errors (SIE) removal on the evaluation of magnetic exchange coupling constants. In particular we analyze the effect of scaling down the self-interaction-correction (SIC) for three {\em non-empirical}…
The program ftint is introduced which numerically evaluates dimensionally regulated integrals as they occur in the perturbative approach to the gradient-flow formalism in quantum field theory. It relies on sector decomposition in order to…
pySLAM is an open-source Python framework for Visual SLAM that supports monocular, stereo, and RGB-D camera inputs. It offers a flexible and modular interface, integrating a broad range of both classical and learning-based local features.…
Full configuration interaction (FCI) solvers are limited to small basis sets due to their expensive computational costs. An optimal orbital selection for FCI (OptOrbFCI) is proposed to boost the power of existing FCI solvers to pursue the…
Density fitting (DF), also known as the resolution of the identity (RI), is a widely used technique in quantum chemical calculations with various types of atomic basis sets - Gaussian-type orbitals, Slater-type orbitals, as well as…
Phaseless Auxiliary-Field Quantum Monte Carlo (ph-AFQMC) has recently emerged as a promising method for the production of benchmark-level simulations of medium to large-sized molecules, due to its accuracy and favorable polynomial scaling…
The Python package fluidsim is introduced in this article as an extensible framework for Computational Fluid Mechanics (CFD) solvers. It is developed as a part of FluidDyn project (Augier et al., 2018), an effort to promote open-source and…
The freud Python package is a powerful library for analyzing simulation data. Written with modern simulation and data analysis workflows in mind, freud provides a Python interface to fast, parallelized C++ routines that run efficiently on…
Interactions between surfaces and proteins occur in many vital processes and are crucial in biotechnology: the ability to control specific interactions is essential in fields like biomaterials, biomedical implants and biosensors. In the…
A common technique in the study of complex quantum-mechanical systems is to reduce the number of degrees of freedom in the Hamiltonian by using quasi-degenerate perturbation theory. While the Schrieffer--Wolff transformation achieves this…
We propose a fast and scalable Polyatomic Frank-Wolfe (P-FW) algorithm for the resolution of high-dimensional LASSO regression problems. The latter improves upon traditional Frank-Wolfe methods by considering generalized greedy steps with…
Extremely Large Telescopes have overwhelmingly opted for the Pyramid wavefront sensor (PyWFS) over the more widely used Shack-Hartmann WaveFront Sensor (SHWFS) to perform their Single Conjugate Adaptive Optics (SCAO) mode. The PyWFS, a…
Accurate description of the excess charge in water cluster anions is challenging for standard semi-local and (global) hybrid density functional approximations (DFAs). Using the recent unitary invariant implementation of the Perdew-Zunger…
Accurate and efficient simulation of fluid-structure interaction (FSI) problems remains a central challenge in computational physics. High-order discontinuous Galerkin (DG) methods offer low numerical errors and excellent scalability on…
Quantum chemistry simulations that accurately predict the properties of materials are among the most highly anticipated applications of quantum computing. It is widely believed that simulations running on quantum computers will allow for…
Simulating fermionic systems on qubit hardware involves many nonlocal interactions, and efficient routing of these interactions is critical to the overall cost of fermionic simulation algorithms. Recent works reduce this Jordan-Wigner…