Related papers: MFGSB (ver. 1.0): Computer code for self-consisten…
This study presents a novel optimisation technique for atomic structure calculations using the Flexible Atomic Code, focussing on complex multielectron systems relevant to $r$-process nucleosynthesis and kilonova modelling. We introduce a…
Using GPU-accelerated state-vector emulation, we propose to embed a quantum computing ansatz into density-functional theory via density-based basis-set corrections (DBBSC) to obtain quantitative quantum-chemistry results on molecules that…
We present global predictions of the ground state mass of atomic nuclei based on a novel Machine Learning (ML) algorithm. We combine precision nuclear experimental measurements together with theoretical predictions of unmeasured nuclei.…
The nuclear energy density functional method at finite temperature is a useful tool for studies of nuclear structure at high excitation, and also for researches of nuclear matter involved in explosive stellar phenomena and neutron stars.…
We applied a mean-field approach associated to Monte Carlo simulations in order to study the spin-1 ferromagnetic Blume-Capel model in the square and the linear lattice. This new technique, which we call MFT-MC, determines the molecular…
Simulating a quantum system is more efficient on a quantum computer than on a classical computer. The time required for solving the Schr\"odinger equation to obtain molecular energies has been demonstrated to scale polynomially with system…
The geometry of atomic arrangement underpins the structural understanding of molecules in many fields. However, no general framework of mathematical/computational theory for the geometry of atomic arrangement exists. Here we present…
Gaussian boson sampling (GBS) has emerged as a promising quantum computing paradigm, demonstrating its potential in various applications. However, most existing works focus on theoretical aspects or simple tasks, with limited exploration of…
The goal of the present paper is twofold. First, a novel expansion many-body method applicable to superfluid open-shell nuclei, the so-called Bogoliubov in-medium similarity renormalization group (BIMSRG) theory, is formulated. This…
The standard technique for sub-pixel estimation of atom positions from atomic resolution scanning transmission electron microscopy images relies on fitting intensity maxima or minima with a two-dimensional Gaussian function. While this is a…
In this addendum we present the stand-alone C++ program MSSMEFTHiggs3L, which implements the 3-loop FlexibleEFTHiggs approach to calculate the lightest CP-even Higgs boson pole mass in the real MSSM at N$^3$LL and N$^3$LO with $x_q$…
The model-based library (MBL) method has already been established for the accurate measurement of critical dimension (CD) of semiconductor linewidth from a critical dimension scanning electron microscope (CD-SEM) image. In this work the MBL…
QMCPACK is an open source quantum Monte Carlo package for ab-initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms, and some model Hamiltonians. Implemented real space quantum…
We present near-term quantum algorithms for auxiliary-field quantum Monte Carlo (AFQMC), viewed as imaginary-time projection for ground-state calculation as an ensemble of one-body propagators driven by stochastic fields $\Omega$. Starting…
Even though Nearest Neighbor Gaussian Processes (NNGP) alleviate considerably MCMC implementation of Bayesian space-time models, they do not solve the convergence problems caused by high model dimension. Frugal alternatives such as response…
We review our calculation method, Gaussian expansion method (GEM), and its applications to various few-body (3- to 5-body) systems such as 1) few-nucleon systems, 2) few-body structure of hypernuclei, 3) clustering structure of light nuclei…
We present an implementation of the $GW$ space-time approach that allows cubic-scaling all-electron calculations with standard Gaussian basis sets without exploiting any localization nor sparsity considerations. The independent-electron…
In a recently developed approximation technique for quantum field theory the standard one-loop result is used as a seed for a recursive formula that gives a sequence of improved Gaussian approximations for the generating functional. In this…
\noindent\textbf{Background:} While many phenomenological models for nuclear fission have been developed, a microscopic understanding of fission has remained one of the most challenging problems in nuclear physics.…
We present a novel method for reducing the computational complexity of rigorously estimating the partition functions (normalizing constants) of Gibbs (Boltzmann) distributions, which arise ubiquitously in probabilistic graphical models. A…