256 citations · 1.2k across the 29 of their papers we have counts for
30 papers
Forte: A Suite of Advanced Multireference Quantum Chemistry Methods
Francesco A. Evangelista, Chenyang Li, Prakash Verma +14
Forte is an open-source library specialized in multireference electronic structure theories for molecular systems and the rapid prototyping of new methods. This paper gives an over…
Towards accurate spin-orbit splittings from relativistic multireference electronic structure theory
Zijun Zhao, Francesco A. Evangelista
Most nonrelativistic electron correlation methods can be adapted to account for relativistic effects, as long as the relativistic molecular spinor integrals are available, from eit…
Frozen natural orbitals for the state-averaged driven similarity renormalization group
Chenyang Li, Shuxian Mao, Renke Huang +1
We present a reduced-cost implementation of the state-averaged driven similarity renormalization group (SA-DSRG) based on the frozen natural orbital (FNO) approach. The natural orb…
Implementation of the Projective Quantum Eigensolver on a Quantum Computer
Jonathon P. Misiewicz, Francesco A. Evangelista
We study the performance of our previously proposed Projective Quantum Eigensolver (PQE) on IBM's quantum hardware in conjunction with error mitigation techniques. For a single qub…
Unitary Coupled Cluster: Seizing the Quantum Moment
Ilias Magoulas, Francesco A. Evangelista
Shallow, CNOT-efficient quantum circuits are crucial for performing accurate computational chemistry simulations on current noisy quantum hardware. Here, we explore the usefulness…
Linear-Scaling Quantum Circuits for Computational Chemistry
Ilias Magoulas, Francesco A. Evangelista
We have recently constructed compact, CNOT-efficient, quantum circuits for fermionic and qubit excitations of arbitrary many-body rank [I. Magoulas and F.A. Evangelista, J. Chem. T…
A benchmark study of core-excited states of organic molecules computed with the generalized active space driven similarity renormalization group
Meng Huang, Francesco A. Evangelista
This work examines the accuracy and precision of X-ray absorption spectra computed with a multireference approach that combines generalized active space (GAS) references with the d…
CNOT-Efficient Circuits for Arbitrary Rank Many-Body Fermionic and Qubit Excitations
Ilias Magoulas, Francesco A. Evangelista
Efficient quantum circuits are necessary for realizing quantum algorithms on noisy intermediate-scale quantum devices. Fermionic excitations entering unitary coupled-cluster (UCC)…
Leveraging small scale quantum computers with unitarily downfolded Hamiltonians
Renke Huang, Chenyang Li, Francesco A. Evangelista
In this work, we propose a quantum unitary downfolding formalism based on the driven similarity renormalization group (QDSRG) that may be combined with quantum algorithms for both…
Automatic derivation of fermionic many-body theories based on general Fermi vacua
Francesco A. Evangelista
This paper describes Wick&d, an implementation of the algebra of second-quantized operators normal ordered with respect to general correlated references and the corresponding Wick…
AGP-based unitary coupled cluster theory for quantum computers
Armin Khamoshi, Guo P. Chen, Francesco A. Evangelista +1
Electronic structure methods typically benefit from symmetry breaking and restoration, specially in the strong correlation regime. The same goes for Ansätze on a quantum computer.…
Analytic energy gradients for the driven similarity renormalization group multireference second-order perturbation theory
Shuhe Wang, Chenyang Li, Francesco A. Evangelista
We derive analytic energy gradients of the driven similarity renormalization group (DSRG) multireference second-order perturbation theory (MRPT2) using the method of Lagrange multi…
QForte: an efficient state simulator and quantum algorithms library for molecular electronic structure
Nicholas H. Stair, Francesco A. Evangelista
We introduce a novel open-source software package QForte, a comprehensive development tool for new quantum simulation algorithms. QForte incorporates functionality for handling mol…
Spin-free formulation of the multireference driven similarity renormalization group: A benchmark study of first-row diatomic molecules and spin-crossover energetics
Chenyang Li, Francesco A. Evangelista
We report a spin-free formulation of the multireference (MR) driven similarity renormalization group (DSRG) by employing the ensemble normal ordering of Mukherjee and Kutzelnigg [W…
Simulating Many-Body Systems with a Projective Quantum Eigensolver
Nicholas H. Stair, Francesco A. Evangelista
We present a new hybrid quantum-classical algorithm for optimizing unitary coupled-cluster (UCC) wave functions deemed the projective quantum eigensolver (PQE), amenable to near-te…
Correlating AGP on a quantum computer
Armin Khamoshi, Francesco A. Evangelista, Gustavo E. Scuseria
For variational algorithms on the near term quantum computing hardware, it is highly desirable to use very accurate ansatze with low implementation cost. Recent studies have shown…
Connected three-body terms in single-reference unitary many-body theories: Iterative and perturbative approximations
Chenyang Li, Francesco A. Evangelista
This work introduces various approaches to include connected three-body terms in unitary many-body theories, focusing a representative example on the driven similarity renormalizat…
Exploring Hilbert space on a budget: Novel benchmark set and performance metric for testing electronic structure methods in the regime of strong correlation
Nicholas H. Stair, Francesco A. Evangelista
This work explores the ability of classical electronic structure methods to efficiently represent (compress) the information content of full configuration interaction (FCI) wave fu…
A Multireference Quantum Krylov Algorithm for Strongly Correlated Electrons
Nicholas H. Stair, Renke Huang, Francesco A. Evangelista
We introduce a multireference selected quantum Krylov (MRSQK) algorithm suitable for quantum simulation of many-body problems. MRSQK is a low-cost alternative to the quantum phase…
Exact Parameterization of Fermionic Wave Functions via Unitary Coupled Cluster Theory
Francesco A. Evangelista, Garnet Kin-Lic Chan, Gustavo E. Scuseria
A formal analysis is conducted on the exactness of various forms of unitary coupled cluster (UCC) theory based on particle-hole excitation and de-excitation operators. Both the con…
Time Dependent Adaptive Configuration Interaction Applied to Attosecond Charge Migration
Jeffrey B. Schriber, Francesco A. Evangelista
In this work, we present a time-dependent (TD) selected configuration interaction method based on our recently-introduced adaptive configuration interaction (ACI). We show that ACI…
Improving the efficiency of the multireference driven similarity renormalization group via sequential transformation, density fitting, and the non-interacting virtual orbital approximation
Tianyuan Zhang, Chenyang Li, Francesco A. Evangelista
This study examines several techniques to improve the efficiency of the linearized multireference driven similarity renormalization group truncated to one- and two-body operators […
A Combined Selected Configuration Interaction and Many-Body Treatment of Static and Dynamical Correlation in Oligoacenes
Jeffrey B. Schriber, Kevin P. Hannon, Francesco A. Evangelista
We have combined our adaptive configuration interaction (ACI) [J.B. Schriber and F.A. Evangelista, J. Chem. Phys. 144, 161106 (2016)] with a density-fitted implementation of the se…
Driven similarity renormalization group: Third-order multireference perturbation theory
Chenyang Li, Francesco A. Evangelista
A third-order multireference perturbation theory based on the driven similarity renormalization group approach (DSRG-MRPT3) is presented. The DSRG-MRPT3 method has several appealin…