1.2k citations · 1.6k across the 14 of their papers we have counts for
15 papers
Fast emulation of fermionic circuits with matrix product states
Justin Provazza, Klaas Gunst, Huanchen Zhai +4
We describe a matrix product state (MPS) extension for the Fermionic Quantum Emulator (FQE) software library. We discuss the theory behind symmetry adapted matrix product states fo…
Quantum computation of stopping power for inertial fusion target design
Nicholas C. Rubin, Dominic W. Berry, Alina Kononov +7
Stopping power is the rate at which a material absorbs the kinetic energy of a charged particle passing through it -- one of many properties needed over a wide range of thermodynam…
Fault-tolerant quantum simulation of materials using Bloch orbitals
Nicholas C. Rubin, Dominic W. Berry, Fionn D. Malone +8
The simulation of chemistry is among the most promising applications of quantum computing. However, most prior work exploring algorithms for block-encoding, time-evolving, and samp…
Fast exchange with Gaussian basis set using robust pseudospectral method
Sandeep Sharma, Alec F. White, Gregory Beylkin
In this article we present an algorithm to efficiently evaluate the exchange matrix in periodic systems when Gaussian basis set with pseudopotentials are used. The usual algorithm…
Reliably assessing the electronic structure of cytochrome P450 on today's classical computers and tomorrow's quantum computers
Joshua J. Goings, Alec White, Joonho Lee +6
An accurate assessment of how quantum computers can be used for chemical simulation, especially their potential computational advantages, provides important context on how to deplo…
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…
Conservation laws in coupled cluster dynamics at finite-temperature
Ruojing Peng, Alec F. White, Huanchen Zhai +1
We extend the finite-temperature Keldysh non-equilibrium coupled cluster theory (Keldysh-CC) [{\it J. Chem. Theory Comput.} \textbf{2019}, 15, 6137-6253] to include a time-dependen…
The Fermionic Quantum Emulator
Nicholas C. Rubin, Klaas Gunst, Alec White +5
The fermionic quantum emulator (FQE) is a collection of protocols for emulating quantum dynamics of fermions efficiently taking advantage of common symmetries present in chemical,…
A coupled cluster framework for electrons and phonons
Alec F. White, Yang Gao, Austin J. Minnich +1
We describe a coupled cluster framework for coupled systems of electrons and phonons. Neutral and charged excitations are accessed via the equation-of-motion version of the theory.…
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…
Electronic structure of bulk manganese oxide and nickel oxide from coupled cluster theory
Yang Gao, Qiming Sun, Jason M. Yu +5
We describe the ground- and excited-state electronic structure of bulk MnO and NiO, two prototypical correlated electron materials, using coupled cluster theory with single and dou…
Time-dependent coupled cluster theory on the Keldysh contour for non-equilibrium systems
Alec F. White, Garnet Kin-Lic Chan
We leverage the Keldysh formalism to extend our implementation of finite temperature coupled cluster theory [\textit{J. Chem. Theory Comput.} 2018, \textit{14}, 5690-5700] to therm…
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…