74 citations · 149 across the 5 of their papers we have counts for
5 papers
Two-dimensional bimetal-embedded expanded phthalocyanine monolayers: a class of multifunctional materials with fascinating properties
De-Bing Long, Nikolay V. Tkachenko, Qingqing Feng +4
The expanded phthalocyanine (EPc) single-layer sheets with double transition metals (labeled as TM2EPc, TM = Sc-Zn) are predicted to be a new class of two-dimensional (2D) metal-or…
Quantum Davidson Algorithm for Excited States
Nikolay V. Tkachenko, Lukasz Cincio, Alexander I. Boldyrev +3
Excited state properties play a pivotal role in various chemical and physical phenomena, such as charge separation and light emission. However, the primary focus of most existing q…
Performance Analysis of CP2K Code for Ab Initio Molecular Dynamics
Dewi Yokelson, Nikolay V. Tkachenko, Robert Robey +2
Using a realistic molecular catalyst system, we conduct scaling studies of ab initio molecular dynamics simulations using the CP2K code on both Intel Xeon CPU and NVIDIA V100 GPU a…
Novel Strongly Correlated Europium Superhydrides
Dmitrii V. Semenok, Di Zhou, Alexander G. Kvashnin +11
We conducted a joint experimental-theoretical investigation of the high-pressure chemistry of europium polyhydrides at pressures of 86-130 GPa. We discovered several novel magnetic…
Correlation-Informed Permutation of Qubits for Reducing Ansatz Depth in VQE
Nikolay V. Tkachenko, James Sud, Yu Zhang +6
The Variational Quantum Eigensolver (VQE) is a method of choice to solve the electronic structure problem for molecules on near-term gate-based quantum computers. However, the circ…