相关论文: First-principles LCPAO Approach for Insulators und…

We present a general methodology to evaluate matrix elements of the effective core potentials (ECPs) within one-electron basis set of Slater-type orbitals (STOs). The scheme is based on translation of individual STO distributions in the…

We have implemented the generalized Bloch theorem based on first-principles calculations using a linear combination of pseudo-atomic orbitals (LCPAO) as the basis sets. In order to test our implementation in a code, we examined three…

A better understanding of interfacial mechanisms is needed to improve the performances of electrochemical devices. Yet, simulating an electrode surface at fixed electrolyte composition remains a challenge. Here we apply a finite electric…

We present a simple and general method for construction of localized orbitals to describe electronic structure of extended periodic metals and insulators as well as confined systems. Spatial decay of these orbitals is found to exhibit…

We develop a formalism and a computational method to study polarons in insulators and semi-conductors from first principles. Unlike in standard calculations requiring large supercells, we solve a secular equation involving phonons and…

Based on the conventional energy band theory, an approach is presented to describe the electronic structure of crystalline insulators in the presence of a finite homogeneous electric field. The expression of polarization is derived which…

A recently developed dynamical mean-field theory in the iterated perturbation theory approximation was used as a basis for construction of the "first principles" calculation scheme for investigating electronic structure of strongly…

We show that ultracold polar diatomic or linear molecules, oriented in an external electric field and mutually coupled by dipole-dipole interactions, can be used to realize the exact Heisenberg XYZ, XXZ and XY models without invoking any…

We analyze the electrostatic stability of insulating surfaces in the framework of the bulk modern theory of polarization. We show that heuristic arguments based on a fully ionic limit find formal justification at the microscopic level, even…

In this talk I describe a recently introduced field-theoretical approach that can be used as an alternative framework to study one-dimensional systems of highly correlated particles.

We investigate the effective potential and scattering length of ultracold polar molecules under different shielding techniques. First, we derive the effective potential for two polar molecules in the presence of an elliptical polarization…

We present a perturbative method for calculating phonon properties of an insulator in the presence of a finite electric field. The starting point is a variational total-energy functional with a field-coupling term that represents the effect…

The linear combination of atomic orbitals (LCAO) is a standard method for studying solids and molecules, it is also known as the tight$-$binding (TB) method. In most of the implementations only the basis set and the coupling constants are…

We describe a real-space approach to the calculation of the properties of an insulating crystal in an applied electric field, based on the iterative determination of the Wannier functions (WF's) of the occupied bands. It has been recently…

Tightly focused optical dipole traps induce vector light shifts ("fictitious magnetic fields") which complicate their use for single-atom trapping and manipulation. The problem can be mitigated by adding a larger, real magnetic field, but…

A framework is introduced for expressing electromagnetic (EM) potentials and fields of single atomic or molecular emitters modeled as oscillating dipoles, which follows a recently proposed method for solving inhomogeneous wave equations for…

In this work we introduce a procedure to find localized structures with finite energy. We start dealing with global monopoles, and add a new contribution to the potential of the scalar fields, to balance the contribution of the angular…

We develop an exact formalism for performing first-principles calculations for insulators at fixed electric polarization. As shown by Sai, Rabe, and Vanderbilt (SRV) [N. Sai, K. M. Rabe, and D. Vanderbilt, Phys. Rev. B {\bf 66}, 104108…

Driven by novel approaches and computational techniques, second-principles atomic potentials are nowadays at the forefront of computational materials science, enabling large-scale simulations of material properties with…

We discuss the interpolation of the electric and magnetic fields within a charge-conserving Particle-In-Cell scheme. The choice of the interpolation procedure for the fields acting on a particle can be constrained by analyzing conservation…