Related papers: Atomic Cluster Expansion without Self-Interaction
Electronic and vibrational degrees of freedom in atom-cluster collisions are treated simultaneously and self-consistently by combining time-dependent density functional theory with classical molecular dynamics. The gradual change of the…
Atomic ensembles, comprising clouds of atoms addressed by laser fields, provide an attractive system for both the storage of quantum information, and the coherent conversion of quantum information between atomic and optical degrees of…
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 develop a numerical linked cluster expansion (NLCE) method that can be applied directly to inhomogeneous systems, for example Hamiltonians with disorder and dynamics initiated from inhomogeneous initial states. We demonstrate the method…
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…
Nuclear Lattice Effective Field Theory is a new many-body approach that is firmly rooted in the symmetries of QCD. In particular, it allows for truly ab initio calculations of nuclear structure and reactions. In this talk, I focus on the…
A central problem in many-body quantum physics is the determination of the ground state of a thermodynamically large physical system. We construct a cluster expansion for ground states of local Hamiltonians, which naturally incorporates…
The clock transitions (CTs) of central spins have long coherence times because their frequency fluctuations vanish in the linear order of external field noise (such as Overhauser fields from nuclear spin baths). Therefore, CTs are useful…
A cluster expansion is proposed, that applies to both continuous and discrete systems. The assumption for its convergence involves an extension of the neat Kotecky-Preiss criterion. Expressions and estimates for correlation functions are…
We formulate a general setting for the cluster expansion method and we discuss sufficient criteria for its convergence. We apply the results to systems of classical and quantum particles with stable interactions.
Structure and reaction studies with a method of antisymmetrized molecular dynamics (AMD) were reviewed. Applications of time-independent and time-dependent versions of the AMD were described. In applications of time-independent AMD to…
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…
A general expansion scheme based on the concept of linked cluster expansion from the theory of classical spin systems is constructed for models of interacting electrons. It is shown that with a suitable variational formulation of mean-field…
Statistical learning algorithms are finding more and more applications in science and technology. Atomic-scale modeling is no exception, with machine learning becoming commonplace as a tool to predict energy, forces and properties of…
We present GRACE, a simulation-native agent for autonomous experimental design in high-energy and nuclear physics. Given multimodal input in the form of a natural-language prompt or a published experimental paper, the agent extracts a…
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…
In classical computational chemistry, the coupled-cluster ansatz is one of the most commonly used $ab~initio$ methods, which is critically limited by its non-unitary nature. The unitary modification as an ideal solution to the problem is,…
Calculating intermolecular charge transfer integrals in organic semiconductors requires substantial computer resource for each individual calculation. We might alternatively construct a machine learning model for transfer integrals, which…
We demonstrate a simple method by which time-dependent interactions can be exploited to improve self-assembly in colloidal systems. We apply this method to two systems: a model colloid with short-ranged attractive potentials that undergoes…
We develop the cluster expansion for the multidimensional multiscaled contours defined by three of us. These contours are suitable for long-range Ising models with interaction $J_{xy}=J(|x-y|)= J/|x-y|^\alpha$, $J>0$, and $\alpha>d$. As an…