相关论文: Electrostatic Interactions in Finite Systems treat…

The introduction of the infinite boundary terms and the pairwise interactions [J. Chem. Theory Comput., 10, 5254, (2014)] enables a physically intuitive approach for deriving electrostatic energy and pressure for both neutral and…

First principles methods based on periodic boundary conditions are used extensively by materials theorists. However, applying these methods to systems with confined electronic states entails the use of large unit cells in order to avoid…

Many nanostructures today are low-dimensional and flimsy, and therefore get easily distorted. Distortion-induced symmetry-breaking makes conventional, translation-periodic simulations invalid, which has triggered developments for new…

The electrostatic interaction between two non-identical, moderately charged colloids situated in close proximity of each other at a fluid interface is studied. By resorting to a well-justified model system, this problem is analytically…

Continuum solvation methods can provide an accurate and inexpensive embedding of quantum simulations in liquid or complex dielectric environments. Notwithstanding a long history and manifold applications to isolated systems in open boundary…

Density functional theory (DFT) calculations of charged molecules and surfaces are critical to applications in electro-catalysis, energy materials and related fields of materials science. DFT implementations such as the Vienna ab-initio…

The thermodynamic approach to density functional theory (DFT) is used to derive a versatile theoretical framework for the treatment of finite-temperature (and in the limit, zero temperature) Bose-Einstein condensates (BECs). The simplest…

This paper reviews the state of the art of periodic boundary conditions (PBCs) in Finite-Difference Time-Domain (FDTD) simulations. The mathematical principles and 3D FDTD implementation details are systematically outlined. Techniques for…

Periodic boundary conditions are commonly applied in molecular dynamics simulations in the microcanonical (NVE), canonical (NVT) and isothermal-isobaric (NpT) ensembles. In their simplest application, a biological system of interest is…

Periodic Boundary Conditions (PBC) introduce well-known lattice artifacts. We present a novel Pseudoperiodic Spherical Boundary Condition (SBC) that is perfectly isotropic. Through detailed comparative simulations, we demonstrate that SBC…

We develop an algorithm for bosonic path integral molecular dynamics (PIMD) simulations with periodic boundary conditions (PBC) that scales quadratically with the number of particles. Path integral methods are a powerful tool to simulate…

The Polarizable Continuum Model (PCM) can be used in conjunction with Density Functional Theory (DFT) and its time-dependent extension (TDDFT) to simulate the electronic and optical properties of molecules and nanoparticles immersed in a…

The concept of periodic boundary conditions (PBCs) is immensely significant in treating an ideal lattice of infinite extent as a finite lattice. An explicit usage of PBCs is often found missing in undergraduate texts on analytical treatment…

We reveal limitations of several standard coupled-cluster (CC) methods with perturbation-theorybased noniterative or approximate iterative treatments of triple excitations when applied to thedetermination of highly accurate potential energy…

Screened range-separated hybrid (SRSH) functionals within generalized Kohn-Sham density functional theory (GKS-DFT) have been shown to restore a general $1/(r\varepsilon)$ asymptotic decay of the electrostatic interaction in dielectric…

Ensemble Density Functional Theory (EDFT) is a generalization of ground-state Density Functional Theory (GS DFT), which is based on an exact formal theory of finite collections of a system's ground and excited states. EDFT in various forms…

Real physical systems are only understood, experimentally or theoretically, to a finite resolution so in their analysis there is generally an ignorance of possible short-range phenomena. It is also well-known that the boundary conditions of…

In approximate density functional theory (DFT), the self-interaction error is an electron delocalization anomaly associated with underestimated insulating gaps. It exhibits a predominantly quadratic energy-density curve that is amenable to…

Accurate simulations of a condensed system of ions or polar molecules are concerned with proper handlings of the involved electrostatics. For such a Coulomb system at a charged planar interface, the Coulomb interaction averaged over the…

As a first step to meet the challenge to calculate the electronic structure and total energy of charged states of atoms and molecules adsorbed on ultrathin-insulating films supported by a metallic substrate using density functional theory…