153 citations · 182 across the 5 of their papers we have counts for
5 papers
Efficient first-principles modeling of complex molecular crystals at sub-chemical accuracy
Benjamin X. Shi, Kristina M. Herman, Flaviano Della Pia +5
Molecules can form myriad crystalline polymorphs, each with distinct properties affecting their performance across diverse applications, from pharmaceuticals to functional material…
Linear-scaling local natural orbital CCSD(T) approach for open-shell systems: algorithm, benchmarks, and large-scale applications
P. Bernát Szabó, József Csóka, Mihály Kállay +1
The extension of the highly-optimized local natural orbital (LNO) CCSD(T) method is presented for high-spin open-shell molecules. The techniques enabling the outstanding efficiency…
Interactions between Large Molecules: Puzzle for Reference Quantum-Mechanical Methods
Yasmine S. Al-Hamdani, Péter R. Nagy, Dennis Barton +3
Quantum-mechanical methods are widely used for understanding molecular interactions throughout biology, chemistry, and materials science. Quantum diffusion Monte Carlo (DMC) and co…
Direction-dependent secondary bonds and their stepwise melting in a uracil-based molecular crystal studied by infrared spectroscopy and theoretical modeling
Zsolt Szekrényes, Péter R. Nagy, György Tarczay +3
Three types of supramolecular interactions are identified in the three crystallographic directions in crystals of 1,4-bis[(1-hexylurac-6-yl)ethynyl]benzene, a uracil-based molecule…
Tree tensor network state study of the ionic-neutral curve crossing of LiF
V. Murg, F. Verstraete, R. Schneider +2
We present a tree-tensor-network-state (TTNS) method study of the ionic-neutral curve crossing of LiF. For this ansatz, the long-range correlation deviates from the mean-field valu…