相关论文: Towards a fully size-consistent method of incremen…

In this paper, we generalize the normalized gradient flow method to compute the ground states of Bose-Einstein condensates (BEC) with higher order interactions (HOI), which is modelled via the modified Gross-Pitaevskii equation (MGPE).…

Power-suppressed corrections coming from the end-point integration regions in the amplitude of the process $\gamma^{*}\gamma \to \pi \pi$ at large $Q^2$ and small squared center-of-mass energy $W^2$ are calculated in the QCD hard-scattering…

A one-electron Schroedinger equation based on special one-electron potentials for atoms is shown to exist that produces orbitals for an arbitrary molecule that are sufficiently accurate to be used without modification to construct single-…

Generalized Bose-Einstein (BE) and Fermi-Dirac (FD) distributions in nonextensive quantum statistics have been discussed by the maximum-entropy method (MEM) with the optimum Lagrange multiplier based on the exact integral representation…

The symmetry-projected Hartree--Fock ansatz for the electronic structure problem can efficiently account for static correlation in molecules, yet it is often unable to describe dynamic correlation in a balanced manner. Here, we consider a…

With the widespread use of self-consistent field methods, including Hartree-Fock and Density Functional Theory, the implications of accelerating these methods are immense. To this end, we develop a tensor hypercontraction construction with…

We present a posteriori error estimates for a recently developed atomistic/continuum coupling method, the Consistent Energy-Based QC Coupling method. The error estimate of the deformation gradient combines a residual estimate and an a…

We discuss various ways to handle self-interaction corrections (SIC) to Density Functional Theory (DFT) calculations. To that end, we use a simple model of few particles in a finite number of states together with a simple zero-range…

In the framework of the Statistical Multifragmentation Model, the nuclear isoscaling analysis is extended to constrain the ratio between the sizes of the decaying sources formed in a collision between two heavy ions. It is found that the…

Building on our previously introduced Multi-cell Monte Carlo (MC)^2 method for modeling phase coexistence, this paper provides important improvements for efficient determination of phase equilibria in solids. The (MC)^2 method uses multiple…

The Many-Body Expansion (MBE) is a useful tool to simulate condensed phase chemical systems, often avoiding the steep computational cost of usual electronic structure methods. However, it often requires higher than 2-body terms to achieve…

We show theoretically the existence of a metastable state and the possibility of decay to the ground state through macroscopic quantum tunneling in two-component Bose-Einstein condensates with repulsive interactions. Numerical analysis of…

Striving to define very accurate vertical transition energies, we perform both high-level coupled cluster (CC) calculations (up to CCSDTQP) and selected configuration interaction (sCI) calculations (up to several millions of determinants)…

A two-orbital two-electron diatomic model resembling LiH is used to investigate the differences between the exact L\"owdin-Shull and approximate Hartree-Fock-Bogoliubov and Baerends-Buijse density matrix functionals in the medium- to…

We propose a novel approach to the inverse Ising problem which employs the recently introduced Density Consistency approximation (DC) to determine the model parameters (couplings and external fields) maximizing the likelihood of given…

A framework for developing new approximate electronic structure methods is presented, in which the correlation energy of a many-electron system in the ground state is computed as in the single-reference second-order many-body perturbation…

Modern quantum Monte Carlo (QMC) methods often capture electron correlation through both explicitly correlating Jastrow factors and small to mid-sized configuration interaction (CI) expansions. Here, we study the additional optimization…

Accurately predicting the formation energy of a compound, which describes its thermodynamic stability, is a key challenge in materials physics. Here, we employ many-body quantum Monte Carlo (QMC) with single-reference trial functions to…

Although self-consistent multi-configuration methods have been used for decades to address the description of atomic and molecular many-body systems, only a few trials have been made in the context of nuclear structure. This work aims at…

Bayesian model mixing (BMM) is a statistical technique that can combine constraints from different regions of an input space in a principled way. Here we extend our BMM framework for the equation of state (EOS) of strongly interacting…