Analyzing Magnetically Induced Currents in Molecular Systems Using Current-Density-Functional Theory

نویسندگان
چکیده

برای دانلود رایگان متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Current Densities in Density Functional Theory

It is well known that any given density ρ(x) can be realized by a determinantal wave function for N particles. The question addressed here is whether any given density ρ(x) and current density j(x) can be simultaneously realized by a (finite kinetic energy) determinantal wave function. In case the velocity field v(x) = j(x)/ρ(x) is curlfree, we provide a solution for all N , and we provide an e...

متن کامل

Topology of the magnetically induced current density and proton magnetic shielding in hydrogen bonded systems.

It is pointed out that a common feature of the current density induced in hydrogen bonded systems X-HY-Z by a magnetic field perpendicular to the H-bond is a continuous stagnation line made of (2,0) saddle points. The saddle line cuts the H-bond almost perpendicularly near the bond critical point (BCP). This implies the confinement of the current density within three basins of current delimited...

متن کامل

Efficient Linear-Scaling Density Functional Theory for Molecular Systems.

Despite recent progress in linear scaling (LS) density function theory (DFT), the computational cost of the existing LS methods remains too high for a widespread adoption at present. In this work, we exploit nonorthogonal localized molecular orbitals to develop a series of LS methods for molecular systems with a low computational overhead. High efficiency of the proposed methods is achieved wit...

متن کامل

How does relativity affect magnetically induced currents?

Magnetically induced probability currents in molecules are studied in relativistic theory. Spin-orbit coupling (SOC) enhances the curvature and gives rise to a previously unobserved current cusp in AuH or small bulge-like distortions in HgH2 at the proton positions. The origin of this curvature is magnetically induced spin-density arising from SOC in the relativistic description.

متن کامل

Hydrogen-bond strengths by magnetically induced currents.

We present here a "non-invasive" computational method to estimate the strength of individual hydrogen bonds using magnetically induced currents. The method is calibrated using H-bonding dimers, and applied on Watson-Crick DNA base pairs and proton wires in carbonic anhydrase.

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

ژورنال

عنوان ژورنال: The Journal of Physical Chemistry A

سال: 2020

ISSN: 1089-5639,1520-5215

DOI: 10.1021/acs.jpca.9b10833