1.2k citations · 1.6k across the 14 of their papers we have counts for
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Quantum harmonic free energies for biomolecules and nanomaterials
Alec F. White, Chenghan Li, Xing Zhang +1
Obtaining the free energy of large molecules from quantum mechanical energy functions is a longstanding challenge. We describe a method that allows us to estimate, at the quantum m…
Finite-temperature coupled cluster: Efficient implementation and application to prototypical systems
Alec F. White, Garnet Kin-Lic Chan
We discuss the theory and implementation of the finite temperature coupled cluster singles and doubles (FT-CCSD) method including the equations necessary for an efficient implement…
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…
Comment on "Numerical Evidence Falsifying Finite-Temperature Many-Body Perturbation Theory"
Alec F. White, Garnet Kin-Lic Chan
In this comment we address the preprint of Jha and Hirata (arXiv:1809.10316 [physics.chem-ph]) which claims "Numerical Evidence Falsifying Finite-Temperature Many-Body Perturbation…
A time-dependent formulation of coupled cluster theory for many-fermion systems at finite temperature
Alec F. White, Garnet Chan
We present a time-dependent formulation of coupled cluster theory. This theory allows for direct computation of the free energy of quantum systems at finite temperature by imaginar…