相关论文: Instruction of my personal computing library

We have developed a Scalable Linear Augmented Slater-Type Orbital (LASTO) method for electronic-structure calculations on free-standing atomic clusters. As with other linear methods we solve the Schr\"odinger equation using a mixed basis…

Physically-motivated and mathematically robust atom-centred representations of molecular structures are key to the success of modern atomistic machine learning (ML) methods. They lie at the foundation of a wide range of methods to predict…

At the basis of much of computational chemistry is density functional theory, as initiated by the Hohenberg-Kohn theorem. The theorem states that, when nuclei are fixed, nuclear potentials are determined by $1$-electron densities. We recast…

We introduce a projective Riesz $s$-kernel for the unit sphere $\mathbb{S}^{d-1}$ and investigate properties of $N$-point energy minimizing configurations for such a kernel. We show that these configurations, for $s$ and $N$ sufficiently…

We show a new family of neural networks based on the Schr\"{o}dinger equation (SE-NET). In this analogy, the trainable weights of the neural networks correspond to the physical quantities of the Schr\"{o}dinger equation. These physical…

The CSP of a first-order theory $T$ is the problem of deciding for a given finite set $S$ of atomic formulas whether $T \cup S$ is satisfiable. Let $T_1$ and $T_2$ be two theories with countably infinite models and disjoint signatures.…

In this presentation, we describe the GoSam (Golem/Samurai) framework for the automated computation of multi-particle scattering amplitudes at the one-loop level. The amplitudes are generated analytically in terms of Feynman diagrams, and…

The traditional foundation of science lies on the cornerstones of theory and experiment. Theory is used to explain experiment, which in turn guides the development of theory. Since the advent of computers and the development of…

Solving the electronic Schr\"odinger equation for changing nuclear coordinates provides access to the Born-Oppenheimer potential energy surface. This surface is the key starting point for almost all theoretical studies of chemical processes…

Constraint satisfiability problems, crucial to several applications, are solved on a quantum computer using Grover's search algorithm, leading to a quadratic improvement over the classical case. The solutions are obtained with high…

We report an exhaustive study of the performance of different variants of Green function methods for the spherium model in which two electrons are confined to the surface of a sphere and interact via a genuine long-range Coulomb operator.…

Web-Schr{\"o}dinger is an interactive client-server software for the solution of the time-dependent and time-independent (stationary) Schr{\"o}dinger equation. The program itself runs on a server computer and can be used through the…

We propose a cosmological model which could explain, in a very natural way, the apparently periodic structures of the universe, as revealed in a series of recent observations. Our point of view is to reduce the cosmological…

Schrieffer-Wolff transformation (SWT) has been extensively used in quantum many-body physics to calculate the low energy effective Hamiltonian. It provides a perturbative method to comprehend the renormalization effects of strong…

Two rectangular models described by the one-dimensional Schroedinger equation with sharply localized potentials are suggested. The potentials have a multi-layer thin structure being composed from adjacent barriers and wells. Their peculiar…

We present a finite element toolbox for the computation of Bogoliubov-de Gennes modes used to assess the linear stability of stationary solutions of the Gross-Pitaevskii (GP) equation. Applications concern one (single GP equation) or…

The programs described in this article and distributed with it aim (1) at integrating the optical Bloch equations governing the time evolution of the density matrix representing the quantum state of an atomic system driven by laser or…

The reconstruction of the equilibrium of a plasma in a Tokamak is a free boundary problem described by the Grad-Shafranov equation in axisymmetric configuration. The right-hand side of this equation is a nonlinear source, which represents…

It is difficult to calculate the energy levels and eigenstates of a large physical system on a classical computer because of the exponentially growing size of the Hilbert space. In this work, we experimentally demonstrate a quantum…

Polymer self-consistent field theory techniques are used to find radial electron densities and total binding energies for isolated atoms. Quantum particles are modelled as Gaussian threads with ring-polymer architecture in a four…