相关论文: Suppressing ionic terms with number counting Jastr…
The quantum Monte Carlo algorithm is arguably one of the most powerful computational many-body methods, enabling accurate calculation of many properties in interacting quantum systems. In the presence of the so-called sign problem, the…
We study Density Functional Theory models for systems which are translationally invariant in some directions, such as a homogeneous 2-d slab in the 3-d space. We show how the different terms of the energy are modified and we derive reduced…
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…
A diffusion Monte Carlo algorithm is introduced that can determine the correct nodal structure of the wave function of a few-fermion system and its ground-state energy without an uncontrolled bias. This is achieved by confining signed…
Fractional calculus is an effective tool in incorporating the effects of non-locality and memory into physical models. In this regard, successful applications exist rang- ing from signal processing to anomalous diffusion and quantum…
In this article we develop some new existence results for the Einstein constraint equations using the Lichnerowicz-York conformal rescaling method. The mean extrinsic curvature is taken to be an arbitrary smooth function without…
We report all-electron and pseudopotential calculations of the ground-stateenergies of the neutral Ne atom and the Ne+ ion using the variational and diffusion quantum Monte Carlo (DMC) methods. We investigate different levels of…
It is shown how the Canonical Function approach can be used to obtain accurate solutions for the distorted wave problem taking account of direct static and polarisation potentials and exact non-local exchange. Calculations are made for…
We consider spaces of trial wavefunctions for ground states and edge excitations in the fractional quantum Hall effect that can be obtained in various ways. In one way, functions are obtained by analyzing the entanglement of the ground…
Considering second variations about a given minimizer of a causal variational principle, we derive positive functionals in space-time. It is shown that the strict positivity of these functionals ensures that the minimizer is nonlinearly…
We propose an annealing scheme usable on modern Ising machines for crystal structures prediction (CSP) by taking into account the general n-body atomic interactions, and in particular three-body interactions which are necessary to simulate…
We study the numerical anisotropy existent in compact difference schemes as applied to hyperbolic partial differential equations, and propose an approach to reduce this error and to improve the stability restrictions based on a previous…
By explicitly including fractionally ionic contributions to the polarizability of a many-component system we are able to significantly improve on previous atom-wise many-body van der Waals approaches with essentially no extra numerical…
We explore different ways of incorporating accurate trial wave functions into free projection auxiliary field quantum Monte Carlo (fp-AFQMC). Trial states employed include coupled cluster singles and doubles, multi-Slater, and symmetry…
Using a careful choice of infrared (IR) subtraction scheme, we demonstrate the cancellation of all terms with transcendental weights 0,1,2 from the finite part of the full-color two-loop four-gluon $\mathcal{N}=2$ supersymmetric QCD…
Layered material $\alpha$-RuCl$_3$ has caught wide attention due to its possible realization of Kitaev's spin liquid and its electronic structure that involves the interplay of electron-electron correlations and spin-orbit effects. Several…
We introduce a novel three-body correlation factor that is designed to vanish in the core region around each nucleus and approach a universal two-body correlation factor for valence electrons. The Transcorrelated Hamiltonian is used to…
We show how to characterize the indistinguishability of up to four identical, bosonic or fermionic particles, which are rendered partially distinguishable through their internal degrees of freedom prepared in mixed states. This is…
Recent developments in selected configuration interaction methods have led to increased interest in using multi-Slater trial wave functions in various quantum Monte Carlo (QMC) methods. Here we present an algorithm for calculating the local…
A unidirectional reduction of the deep-water surface gravity wave problem is derived in physical space using real variables. By employing a near-identity canonical transformation, cubic interactions are eliminated from the Hamiltonian, with…