1.2k citations · 1.3k across the 3 of their papers we have counts for
4 papers
Scalable Quantum Monte Carlo with Direct-Product Trial Wave Functions
Hung Q. Pham, Runsheng Ouyang, Dingshun Lv
The computational demand posed by applying multi-Slater determinant trials in phaseless auxiliary-field quantum Monte Carlo methods (MSD-AFQMC) is particularly significant for mole…
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…
Periodic Electronic Structure Calculations With Density Matrix Embedding Theory
Hung Q. Pham, Matthew R. Hermes, Laura Gagliardi
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured…
Can Density Matrix Embedding Theory with the Complete Activate Space Self-Consistent Field Solver Describe Single and Double Bond Breaking in Molecular Systems?
Hung Q. Pham, Varinia Bernales, Laura Gagliardi
Density matrix embedding theory (DMET) [Phys. Rev. Lett.2012, 109, 186404] has been demonstrated as an efficient wave-function-based embedding method to treat extended systems. Des…