相关论文: Convergence of Body-Orders in Linear Atomic Cluste…

We investigate the basis-set convergence of electronic correlation energies calculated using coupled cluster theory and a recently proposed finite basis-set correction technique. The correction is applied to atomic and molecular systems and…

We present an alternative organizational scheme for developing effective theories of 2- and 3-body systems that is systematic, accurate, and efficient with controlled errors. To illustrate our approach we consider the bound state and…

Decoherence of a center spin or qubit in a spin bath is essentially determined by the many-body bath evolution. We develop a cluster-correlation expansion (CCE) theory for the spin bath dynamics relevant to the qubit decoherence problem. A…

Finite temperature disordered solid solutions and magnetic materials are difficult to study directly using first principles calculations, due to the large unit cells and many independent samples that are required. In this work, we develop a…

We propose a simple scheme to construct composition-dependent interatomic potentials for multicomponent systems that when superposed onto the potentials for the pure elements can reproduce not only the heat of mixing of the solid solution…

We present a highly accurate and transferable parameterization of water using the atomic cluster expansion (ACE). To efficiently sample liquid water, we propose a novel approach that involves sampling static calculations of various ice…

Unitary cluster expansions of the electronic wavefunction have recently gained much interest because of their use in conjunction with quantum algorithms. In this contribution, we investigate some aspects of an ansatz using generalized…

The cluster expansion model (CEM) provides a powerful computational framework for rapid estimation of configurational properties in disordered systems. However, the traditional CEM construction procedure is still plagued by two fundamental…

Foundational machine learning interatomic potentials that can accurately and efficiently model a vast range of materials are critical for accelerating atomistic discovery. We introduce universal potentials based on the graph atomic cluster…

The Cluster Expansion (CE) Method encounters significant computational challenges in multicomponent systems due to the computational expense of generating training data through density functional theory (DFT) calculations. This work aims to…

Using the maximum entropy method, we derive the "adaptive cluster expansion" (ACE), which can be trained to estimate probability density functions in high dimensional spaces. The main advantage of ACE over other Bayesian networks is its…

We present Atomic Cluster Expansion (ACE) and MACE models trained on a new dataset of Density Functional Theory (DFT) calculations, constructed for the task of studying the mobility of dislocations in Indium Phosphide (InP). The models are…

Equivariant atomistic machine learning models have largely been built on spherical-tensor representations, where explicit angular-momentum coupling introduces substantial complexity and systematic extensions beyond energies and forces…

Non-equilibrium molecular dynamics (NEMD) techniques are widely used for investigating lattice thermal conductivity. Recently, machine learning force fields (MLFFs) have emerged as a promising approach to enhance the precision in NEMD…

We present a systematic coarse-graining (CG) strategy for many particle molecular systems based on cluster expansion techniques. We construct a hierarchy of coarse-grained Hamiltonians with interaction potentials consisting of two, three…

We extend the single-site coherent potential approximation (CPA) to include the effects of non-local disorder correlations (alloy short-range order) on the electronic structure of random alloy systems. This is achieved by mapping the…

The gradient expansion of the kinetic energy functional, when applied for atoms or finite systems, usually grossly overestimates the energy in the fourth order and generally diverges in the sixth order. We avoid the divergence of the…

We derived and implemented the calculation of the one-body reduced density matrix for Aufbau suppressed coupled cluster theory, from which excited state natural orbitals and one-body properties, like atomic populations and dipole moments,…

The unique properties exhibited in immiscible metals, such as excellent strength, hardness, and radiation-damage tolerance, have stimulated the interest of many researchers. As a typical immiscible metal system, the Cu-W nano-multilayers…

We have been examining factors determining the accuracy of cluster expansion (CE), which is used in combination with many density functional theory (DFT) calculations. With the exception of multicomponent metallic or isovalent ionic…