23 citations · 28 across the 7 of their papers we have counts for
9 papers
Ab Initio Approach for Quantum Magnets with Coupled Cluster and Transcorrelation
Kristoffer Simula, Nikolay A. Bogdanov, Olle Gunnarsson +2
The nearest-neighbour exchange coupling is the simplest ingredient of model Hamiltonians used to understand magnetism in real materials. Nevertheless, its ab initio determina…
Electronic excitations in the Shastry-Sutherland compound SrCu(BO)
Tariq Leinen, Ola K. Forslund, Eugenio Paris +13
SrCu2(BO3)2 (SCBO) is a paradigmatic realization of the Shastry-Sutherland model, hosting geometrically frustrated spin dimers and a variety of quantum magnetic phases and phenomen…
The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry project
Qiming Sun, Matthew R Hermes, Xiaojie Wu +100
Over the past decade, the Python-based Simulations of Chemistry Framework (PySCF) has developed into a widely used open-source platform for electronic structure theory and quantum…
More bridging ligands activate direct exchange: the case of anisotropic Kitaev effective magnetic interactions
Pritam Bhattacharyya, Nikolay A. Bogdanov, Liviu Hozoi
A magnet is a collection of magnetic moments. How those interact is determined by what lies in between. In transition-metal and rare-earth magnetic compounds, the configuration of…
Transcorrelated Methods for Multireference Problems
J. Philip Haupt, Evelin M. C. Christlmaier, Pablo López Ríos +3
We apply the transcorrelated method to problems of multireference character. For this, we show that the choice of reference wavefunction during the Jastrow optimisation procedure i…
Individual and cooperative superexchange enhancement in cuprates
Tonghuan Jiang, Nikolay A. Bogdanov, Ali Alavi +1
It is now widely accepted that the antiferromagnetic coupling within high temperature superconductors strongly exhibits a profound correlation with the upper limit of superconducti…
Effective Hamiltonians from Spin Adapted Configuration Interaction
Arta A. Safari, Nikolay A. Bogdanov
A generalised extraction procedure for magnetic interactions using effective Hamiltonians is presented that is applicable to systems with more than two sites featuring local spins…
Aperiodic defects in periodic solids
Robert H. Lavroff, Daniel Kats, Lorenzo Maschio +4
To date, computational methods for modeling defects (vacancies, adsorbates, etc.) rely on periodic supercells in which the defect is far enough from its repeated image such that th…
Spin-orbit-lattice entangled state in AMgReO (A = Ca, Sr, Ba) revealed by resonant inelastic X-ray scattering
Felix I. Frontini, Graham H. J. Johnstone, Naoya Iwahara +7
The ordered double perovskites present an exotic playground for studying novel multi-polar physics due to large spin-orbit coupling. We present Re L3 edge resonant inelastic…