3.6k citations · 5.1k across the 62 of their papers we have counts for
64 papers
RASCBEC: RAman Spectroscopy Calculation via Born Effective Charge
Rui Zhang, Jun Jiang, Alec Mishkin +2
We advance the algorithm for ab initio calculations of Raman spectra for large systems via applying external electric field, and complement it by a code implementation we name RASC…
Scattering solution of interacting Hamiltonian for electronic control of molecular spin qubits
Christian Bunker, Silas Hoffman, Jie-Xiang Yu +2
We theoretically study how a scattered electron can entangle molecular spin qubits (MSQs). This requires solving the inelastic transport of a single electron through a scattering r…
cRPA calculation of on-site and nearest neighbor Coulomb interaction of
Long Zhang, Hai-Ping Cheng
We present first-principle calculation of the on-site and nearest neighbor Coulomb interaction strength of the Ni orbitals in bulk , using the constrained Random Pha…
Magnetic molecule tunnel heterojunctions
Xuanyuan Jiang, Andrew Brooks, Shuanglong Liu +6
We characterize molecular magnet heterojunctions in which sublimated CoPc films as thin as 5 nm are sandwiched between transparent conducting bottom-layer indium tin oxide and top-…
Thickness-dependent spin bistable transitions in single-crystalline molecular 2D material
John Koptur-Palenchar, Miguel Gakiya-Teruya, Duy Le +7
The advent of two-dimensional (2D) crystals has led to numerous scientific breakthroughs. Conventional 2D systems have in-plane covalent bonds and a weak out-of-plane van-der-Waals…
Using hyper-optimized tensor networks and first-principles electronic structure to simulate experimental properties of the giant {Mn84} torus
Dian-Teng Chen, Phillip Helms, Ashlyn R. Hale +7
The single-molecule magnet {Mn84} is a challenge to theory due to its high nuclearity. Building on our prior work which characterized the structure of the spectrum of this magnet,…