Alec F. White
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View article: Fast Quantum Simulation of Electronic Structure by Spectral Amplification
Fast Quantum Simulation of Electronic Structure by Spectral Amplification Open
The most advanced techniques using fault-tolerant quantum computers to estimate the ground-state energy of a chemical Hamiltonian involve compression of the Coulomb operator through tensor factorizations, enabling efficient block encodings…
View article: Fast quantum simulation of electronic structure by spectral amplification
Fast quantum simulation of electronic structure by spectral amplification Open
This repository includes the tensor factorizations and resource estimation code for arXiv:2502.15882.
View article: Rapid Initial-State Preparation for the Quantum Simulation of Strongly Correlated Molecules
Rapid Initial-State Preparation for the Quantum Simulation of Strongly Correlated Molecules Open
Studies on quantum algorithms for ground-state energy estimation often assume perfect ground-state preparation; however, in reality the initial state will have imperfect overlap with the true ground state. Here, we address that problem in …
View article: Rapid initial state preparation for the quantum simulation of strongly correlated molecules
Rapid initial state preparation for the quantum simulation of strongly correlated molecules Open
Studies on quantum algorithms for ground state energy estimation often assume perfect ground state preparation; however, in reality the initial state will have imperfect overlap with the true ground state. Here we address that problem in t…
View article: Quantum computation of stopping power for inertial fusion target design
Quantum computation of stopping power for inertial fusion target design Open
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 thermodynamic conditions in modeling inertial fusion implosions. First-pr…
View article: Use of multigrids to reduce the cost of performing interpolative separable density fitting
Use of multigrids to reduce the cost of performing interpolative separable density fitting Open
In this article, we present an interpolative separable density fitting (ISDF) based algorithm to calculate exact exchange in periodic mean field calculations. In the past, decomposing the two-electron integrals into tensor hypercontraction…
View article: Fast emulation of fermionic circuits with matrix product states
Fast emulation of fermionic circuits with matrix product states Open
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 for approximating many-body wavefunctions of spin-1/2 fermion…
View article: Quantum computation of stopping power for inertial fusion target design
Quantum computation of stopping power for inertial fusion target design Open
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 thermodynamic conditions in modeling inertial fusion implosions. First…
View article: Fault-Tolerant Quantum Simulation of Materials Using Bloch Orbitals
Fault-Tolerant Quantum Simulation of Materials Using Bloch Orbitals Open
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 sampling in the eigenbasis of electronic structure Hamiltonians…
View article: Fault-tolerant quantum simulation of materials using Bloch orbitals
Fault-tolerant quantum simulation of materials using Bloch orbitals Open
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 sampling in the eigenbasis of electronic structure Hamiltonians…
View article: Stochastic harmonic free energy
Stochastic harmonic free energy Open
The geometries used and random sample data generated in our work https://arxiv.org/abs/2111.12200.
View article: Reliably assessing the electronic structure of cytochrome P450 on today’s classical computers and tomorrow’s quantum computers
Reliably assessing the electronic structure of cytochrome P450 on today’s classical computers and tomorrow’s quantum computers Open
An accurate assessment of how quantum computers can be used for chemical simulation, especially their potential computational advantages, provides important context on how to deploy these future devices. To perform this assessment reliably…
View article: Fast exchange with Gaussian basis set using robust pseudospectral method
Fast exchange with Gaussian basis set using robust pseudospectral method Open
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 for evaluating exchange matrix scales cubically with the sy…
View article: Reliably assessing the electronic structure of cytochrome P450 on today's classical computers and tomorrow's quantum computers
Reliably assessing the electronic structure of cytochrome P450 on today's classical computers and tomorrow's quantum computers Open
An accurate assessment of how quantum computers can be used for chemical simulation, especially their potential computational advantages, provides important context on how to deploy these future devices. In order to perform this assessment…
View article: Data for "Reliably assessing the electronic structure of cytochrome P450 on today's classical computers and tomorrow's quantum computers"
Data for "Reliably assessing the electronic structure of cytochrome P450 on today's classical computers and tomorrow's quantum computers" Open
Data for "Reliably assessing the electronic structure of cytochrome P450 on today’s classical computers and tomorrow’s quantum computers"
View article: Quantum harmonic free energies for biomolecules and nanomaterials
Quantum harmonic free energies for biomolecules and nanomaterials Open
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 mechanical level, the harmonic contributions to the thermody…
View article: Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package Open
This article summarizes technical advances contained in the fifth major release of the Q-Chem quantum chemistry program package, covering developments since 2015. A comprehensive library of exchange–correlation functionals, along with a su…
View article: Conservation laws in coupled cluster dynamics at finite temperature
Conservation laws in coupled cluster dynamics at finite temperature Open
We extend the finite-temperature Keldysh non-equilibrium coupled cluster theory (Keldysh-CC) [A. F. White and G. K.-L. Chan, J. Chem. Theory Comput. 15, 6137–6253 (2019)] to include a time-dependent orbital basis. When chosen to minimize t…
View article: Correction to “Time-Dependent Coupled Cluster Theory on the Keldysh Contour for Nonequilibrium Systems”
Correction to “Time-Dependent Coupled Cluster Theory on the Keldysh Contour for Nonequilibrium Systems” Open
ADVERTISEMENT RETURN TO ISSUEPREVErratumNEXTORIGINAL ARTICLEThis notice is a correctionCorrection to "Time-Dependent Coupled Cluster Theory on the Keldysh Contour for Nonequilibrium Systems"Alec F. White*Alec F. WhiteMore by Alec F. Whiteh…
View article: Recent developments in the P<scp>y</scp>SCF program package
Recent developments in the P<span>y</span>SCF program package Open
PySCF is a Python-based general-purpose electronic structure platform that supports first-principles simulations of molecules and solids as well as accelerates the development of new methodology and complex computational workflows. This pa…
View article: Electronic structure of bulk manganese oxide and nickel oxide from coupled cluster theory
Electronic structure of bulk manganese oxide and nickel oxide from coupled cluster theory Open
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 double excitations (CCSD). As a corollary, this work also repo…
View article: Generalized single excitation configuration interaction: an investigation into the impact of the inclusion of non-orthogonality on the calculation of core-excited states
Generalized single excitation configuration interaction: an investigation into the impact of the inclusion of non-orthogonality on the calculation of core-excited states Open
In this paper, we investigate different non-orthogonal generalizations of the configuration interaction with single substitutions (CIS) method and their impact on the calculation of core-excited states.
View article: Generalized Single Excitation Configuration Interaction: An Investigation into the Impact of the Inclusion of Non-Orthogonality on the Calculation of Core-Excited States
Generalized Single Excitation Configuration Interaction: An Investigation into the Impact of the Inclusion of Non-Orthogonality on the Calculation of Core-Excited States Open
In this paper, we investigate different non-orthogonal generalizations of the configuration interaction with single substitutions (CIS) method for the calculation of core-excited states. Fully non-orthogonal CIS (NOCIS) has been described …
View article: Generalized Single Excitation Configuration Interaction: An Investigation into the Impact of the Inclusion of Non-Orthogonality on the Calculation of Core-Excited States
Generalized Single Excitation Configuration Interaction: An Investigation into the Impact of the Inclusion of Non-Orthogonality on the Calculation of Core-Excited States Open
In this paper, we investigate different non-orthogonal generalizations of the configuration interaction with single substitutions (CIS) method for the calculation of core-excited states. Fully non-orthogonal CIS (NOCIS) has been described …
View article: Time-Dependent Coupled Cluster Theory on the Keldysh Contour for Nonequilibrium Systems
Time-Dependent Coupled Cluster Theory on the Keldysh Contour for Nonequilibrium Systems Open
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 thermal systems that have been driven out of equilibrium. The re…
View article: Electronic structure of bulk manganese oxide and nickel oxide from coupled cluster theory
Electronic structure of bulk manganese oxide and nickel oxide from coupled cluster theory Open
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 double excitations (CCSD). As a corollary, this work also repo…
View article: Time-dependent coupled cluster theory on the Keldysh contour for\n non-equilibrium systems
Time-dependent coupled cluster theory on the Keldysh contour for\n non-equilibrium systems Open
We leverage the Keldysh formalism to extend our implementation of finite\ntemperature coupled cluster theory [\\textit{J. Chem. Theory Comput.} 2018,\n\\textit{14}, 5690-5700] to thermal systems that have been driven out of\nequilibrium. T…
View article: Non-Orthogonal Configuration Interaction with Single Substitutions for Core-Excited States: An Extension to Doublet Radicals
Non-Orthogonal Configuration Interaction with Single Substitutions for Core-Excited States: An Extension to Doublet Radicals Open
In this paper, we present an open-shell extension of the non-orthogonal configuration interaction singles (NOCIS) method for the calculation of core-excited states, intended for peak assignment in XAS spectra of doublet radicals. This exte…
View article: Correction to A Time-Dependent Formulation of Coupled-Cluster Theory for Many-Fermion Systems at Finite Temperature
Correction to A Time-Dependent Formulation of Coupled-Cluster Theory for Many-Fermion Systems at Finite Temperature Open
ADVERTISEMENT RETURN TO ISSUEPREVErratumNEXTORIGINAL ARTICLEThis notice is a correctionCorrection to A Time-Dependent Formulation of Coupled-Cluster Theory for Many-Fermion Systems at Finite TemperatureAlec F. White*Alec F. WhiteMore by Al…