相关论文: Reciprocity Theorems for Ab Initio Force Calculati…

The quantitative interatomic force measurements open a new pathway to materials characterization, surface science, and chemistry by elucidating the force between 'two' interacting atoms as a function of their separation. Atomic force…

Precise theoretical calculations of open-shell atomic systems are critical for extracting fundamental physics parameters from precision experiments. Here we present proof-of-principle calculations illustrating the effectiveness of the…

Recently, there has been an increasing interest in employing rotational motion measurements for seismic source inversion, structural imaging and ambient noise analysis. We derive reciprocity and representation theorems for rotational…

The aim of this paper is to revisit the calculation of atom-surface quantum friction in the quantum field theory formulation put forward by Barton [New J. Phys. 12 (2010) 113045]. We show that the power dissipated into field excitations and…

Torque is ubiquitous in many molecular systems, including collisions, chemical reactions, vibrations, electronic excitations and especially rotor molecules. We present a straightforward theoretical method based on forces acting on atoms and…

We present concise, computationally efficient formulas for several quantities of interest -- including absorbed and scattered power, optical force (radiation pressure), and torque -- in scattering calculations performed using the…

We describe a method to calculate the electrical force acting on a sphere in a suspension of dielectric spheres in a host with a different dielectric constant, under the assumption that a spatially uniform electric field is applied. The…

We describe recent progress in developing practical ab initio methods for which the computer effort is proportional to the number of atoms: linear scaling or O(N) methods. It is shown that the locality property of the density matrix gives a…

A new repeated-slab calculation method is developed to simulate the electronic structures of charged surfaces by arranging density-variable charged sheets in vacuum regions to realize a constant potential on the charged sheets and maintain…

We show how the path-integral formulation of quantum statistical mechanics can be used to construct practical {\em ab initio} techniques for computing the chemical potential of molecules adsorbed on surfaces, with full inclusion of quantum…

Working within the framework of the classical theory of electrodynamics, we derive an exact mathematical solution to the problem of self-force (or radiation reaction) of an accelerated point-charge traveling in free space. In addition to…

We investigate the problem of periodically modulated strongly interacting neutron matter. We carry out ab initio non-perturbative auxiliary-field diffusion Monte Carlo calculations using an external sinusoidal potential in addition to…

A unified approach to the calculation of dispersive forces on ground-state bodies and atoms is given. It is based on the ground-state Lorentz force density acting on the charge and current densities attributed to the polarization and…

We propose an algorithm for accurate, systematic and scalable computation of interatomic forces within the auxiliary-field Quantum Monte Carlo (AFQMC) method. The algorithm relies on the Hellman-Fenyman theorem, and incorporates Pulay…

A method for computing the thermopower in interacting systems is proposed. This approach, which relies on Monte Carlo simulations, is illustrated first for a diatomic chain of hard-point elastically colliding particles and then in the case…

A macroscopic theory for the molecular or Casimir interaction of dielectric materials with arbitrarily shaped surfaces is developed. The interaction is generated by the quantum and thermal fluctuations of the electromagnetic field which…

We consider an interaction of charged bodies under the following simplified conditions: the distribution of charge over each body is stable; the interaction of bodies is governed by electrical forces only. Physically, these assumptions can…

We present a simple, yet general, end-to-end deep neural network representation of the potential energy surface for atomic and molecular systems. This methodology, which we call Deep Potential, is "first-principle" based, in the sense that…

We calculate the eigenvalue \rho of the multiplication mapping R on the Cayley-Dickson algebra A_n. If the element in A_n is composed of a pair of alternative elements in A_{n-1}, half the eigenvectors of R in A_n are still eigenvectors in…

Many structures in nature are invariant under the transformation (p,r)->(br,-p/b), where b is some scale factor. Born's reciprocity hypothesis affirms that this invariance extends to the entire Hamiltonian and equations of motion. We…