相关论文: Potfit: effective potentials from ab-initio data

Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first principles in physics, chemistry and materials science. Continuing development of new methods is necessary for accurate…

Density functional theory (DFT) is an essential building block for modern theoretical physics, chemistry, and engineering, especially those concerning electronic properties. Through decades of development, various program packages for…

The Fourier component of the potential energy of interaction of an atom with an atom is represented as a polynomial of the fourth degree from the atomic form factor. A numerical calculation was performed for the atomic form factor in the…

We have developed a multi-objective optimization (MOO) procedure to construct modified-embedded-atom-method (MEAM) potentials with minimal manual fitting. This procedure has been applied successfully to develop a new MEAM potential for…

Ensembles of atoms interacting via their Rydberg levels, known as "superatoms" for their ability to encode qubits and to emit single photons, attract increasing attention as building blocks for quantum network nodes. Assessing their…

The process of deriving an interatomic potentials represents an attempt to integrate out the electronic degrees of freedom from the full quantum description of a condensed matter system. In practice it is the derivatives of the interatomic…

When a colloid is mixed with a depletant such as a non-adsorbing polymer, one observes attractive effective interactions between the colloidal particles. If these particles are anisotropic, analysis of these effective interactions is…

The effective potential formalism is applied to glass forming liquids, choosing a coupling potential such that the "order parameter", conjugated to the coupling strength, is the mean square displacement of the particles from their position…

We use recent theoretical advances to develop a new functional form for interatomic forces in bulk silicon. The theoretical results underlying the model include a novel analysis of elastic properties for the diamond and graphitic structures…

The accuracy of molecular simulations is fundamentally limited by the interatomic potentials that govern atomic interactions. Traditional potential development, which relies heavily on ab initio calculations, frequently struggles to…

We present a comprehensive end-to-end framework for simulating the real-time dynamics of chemical systems on a fault-tolerant quantum computer, incorporating both electronic and nuclear quantum degrees of freedom. An all-particle simulation…

Supported nanoparticle catalysts are widely used in the chemical industry. Computational modeling of supported nanoparticles based on density functional theory (DFT) often involves structural searches of stable local minimum energy…

Accounting for nuclear quantum effects (NQEs) can significantly alter material properties at finite temperatures. Atomic modeling using the path-integral molecular dynamics (PIMD) method can fully account for such effects, but requires…

ATK-ForceField is a software package for atomistic simulations using classical interatomic potentials. It is implemented as a part of the Atomistix ToolKit (ATK), which is a Python programming environment that makes it easy to create and…

We show that the {\it ab initio} calculations of nuclear thermodynamics can be performed efficiently using lattice effective field theory. The simulations use a new approach called the pinhole trace algorithm to calculate thermodynamic…

We propose a novel method for the determination of the effective interaction potential between the amino acids of a protein. The strategy is based on the combination of a new optimization procedure and a geometrical argument, which also…

Data-driven interatomic potentials have emerged as a powerful class of surrogate models for {\it ab initio} potential energy surfaces that are able to reliably predict macroscopic properties with experimental accuracy. In generating…

High-entropy alloys (HEAs) have attracted increasing attention due to their unique structural and functional properties. In the study of HEAs, thermodynamic properties and phase stability play a crucial role, making phase diagram…

The concept of parity describes the inversion symmetry of a system and is of fundamental relevance in the standard model, quantum information processing, and field theory. In quantum electrodynamics, parity is conserved and large field…

The efficient computation of observables beyond the total energy is a key challenge and opportunity for fault-tolerant quantum computing approaches in quantum chemistry. Here we consider the symmetry-adapted perturbation theory (SAPT)…