1.2k citations · 2.2k across the 13 of their papers we have counts for
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Convergence to the fixed-node limit in deep variational Monte Carlo
Zeno Schätzle, Jan Hermann, Frank Noé
Variational quantum Monte Carlo (QMC) is an ab-initio method for solving the electronic Schrödinger equation that is exact in principle, but limited by the flexibility of the avail…
Coulomb Interactions between Dipolar Quantum Fluctuations in van der Waals Bound Molecules and Materials
Martin Stöhr, Mainak Sadhukhan, Yasmine S. Al-Hamdani +2
Mutual Coulomb interactions between electrons lead to a plethora of interesting physical and chemical effects, especially if those interactions involve many fluctuating electrons o…
Fluctuational Electrodynamics in Atomic and Macroscopic Systems: van der Waals Interactions and Radiative Heat Transfer
Prashanth S. Venkataram, Jan Hermann, Alexandre Tkatchenko +1
We present an approach to describing fluctuational electrodynamic (FED) interactions, particularly van der Waals (vdW) interactions as well as radiative heat transfer (RHT), betwee…
Recent developments in the PySCF program package
Qiming Sun, Xing Zhang, Samragni Banerjee +46
PYSCF is a Python-based general-purpose electronic structure platform that both supports first-principles simulations of molecules and solids, as well as accelerates the developmen…