Publications by authors named "Mihaly Mate"
Article Synopsis
- Heavy atom compounds are difficult to analyze in computational chemistry due to the need to manage relativistic and correlation effects simultaneously, as they often exhibit strong correlation, complicating methods like perturbation theory and single-reference coupled cluster (CC) methods.
- To address this, researchers proposed a DMRG-tailored CC method that corrects CC results using density matrix renormalization group wave functions, enabling more accurate calculations for these complex systems.
- This paper presents a comprehensive implementation of this method, applicable to polyatomic molecules with heavy atoms and strong multireference characteristics, demonstrated through the study of the chiral uranium compound NUHFI and comparisons with the NUF molecule for vibrational frequency analysis.
Tailored coupled cluster theory represents a computationally inexpensive way to describe static and dynamical electron correlation effects. In this work, we scrutinize the performance of various coupled cluster methods tailored by electronic wave functions of polynomial cost. Specifically, we focus on frozen-pair coupled cluster (fpCC) methods, which are tailored by pair-coupled cluster doubles (pCCD), and coupled cluster theory tailored by matrix product state wave functions optimized by the density matrix renormalization group (DMRG) algorithm.
View Article and Find Full Text PDFThere are three essential problems in computational relativistic chemistry: Electrons moving at relativistic speeds, close lying states, and dynamical correlation. Currently available quantum-chemical methods are capable of solving systems with one or two of these issues. However, there is a significant class of molecules in which all the three effects are present.
View Article and Find Full Text PDFIn this article, we investigate the numerical and theoretical aspects of the coupled-cluster method tailored by matrix-product states. We investigate formal properties of the used method, such as energy size consistency and the equivalence of linked and unlinked formulation. The existing mathematical analysis is here elaborated in a quantum chemical framework.
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