相关论文: A Systematic Study of Chloride Ion Solvation in Wa…
Treating water as a linearly responding dielectric continuum on molecular length scales allows very simple estimates of solvation structure and thermodynamics for charged and polar solutes. While this approach can successfully account for…
Quantum-mechanical simulations can offer atomic-level insights into chemical processes on surfaces. This understanding is crucial for the rational design of new solid catalysts as well as materials to store energy and mitigate greenhouse…
Covalent-organic frameworks (COFs) are intriguing platforms for designing functional molecular materials. Here, we present a computational study based on van der Waals dispersion-corrected hybrid density functional theory (DFT-D) to design…
Density functional theory (DFT), one of the most widely utilized methods available to computational chemistry, fails to describe systems with statically correlated electrons. To address this shortcoming, in previous work we transformed DFT…
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…
For sparse materials like graphitic systems and carbon nanotubes the standard density functional theory (DFT) faces significant problems because it cannot accurately describe the van der Waals interactions that are essential to the…
We present a plane-wave basis set implementation of charge constrained density functional molecular dynamics (CDFT-MD) for simulation of electron transfer reactions in condensed phase systems. Following earlier work of Wu et al. Phys. Rev.…
Tasker type III polar terminations of ionic crystals carry a net surface charge as well as a dipole moment and are fundamentally unstable. In contact with electrolytes, such polar surfaces can be stabilized by adsorption of counter ions…
The organization of water molecules and ions between charged mineral surfaces determines the stability of colloidal suspensions and the strength of phase-separated particulate gels. In this article we assemble a density functional that…
An outstanding challenge of theoretical electronic structure is the description of van der Waals (vdW) interactions in molecules and solids. Renewed interest in resolving this is in part motivated by the technological promise of layered…
While first-principles calculations of electrode-molecule binding play an indispensable role in obtaining atomic-level understanding in surface science and electrochemistry, a significant challenge remains because the adsorption energy is…
The adsorption of fluorine, chlorine, bromine, and iodine diatomic molecules on graphene has been investigated using density functional theory with taking into account nonlocal correlation effects by means of vdW-DF approach. It is shown…
We present a dynamic density functional theory (dDFT) which takes into accou nt the advection of the particles by a flowing solvent. For potential flows we can use the same closure as in the absence of solvent flow. The structure of the…
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…
The accuracy of density-functional theory (DFT) is determined by the quality of the approximate functionals, such as exchange-correlation in electronic DFT and the excess functional in the classical DFT formalism of fluids. The exact…
Adsorbed transition metal atoms can have partially filled $d$- or $f$-shells due to strong on-site Coulomb interaction. Capturing all effects originating from electron correlation in such strongly correlated systems is a challenge for…
The DFT/vdW-WF2s1 method based on the generation of localized Wannier functions, recently developed to include the van der Waals interactions in the Density Functional Theory and describe adsorption processes on metal surfaces by taking…
Accurate and efficient theoretical techniques for describing ionic fluids are highly desirable for many applications across the physical, biological and materials sciences. With a rigorous statistical mechanical foundation, classical…
We propose a hybrid approach which employs the dynamical mean-field theory (DMFT) self-energy for the correlated, typically rather localized orbitals and a conventional density functional theory (DFT) exchange-correlation potential for the…
Achieving chemical accuracy for molecular simulations remains a central challenge in computational chemistry. Here, we present an embedded correlated wavefunction transfer learning (ECW-TL) framework for accurately simulating molecular…