41 citations · 50 across the 11 of their papers we have counts for
11 papers
Quaternion Dirac--Coulomb--Breit Integral Transformation for Relativistic Four-Component Correlated Electronic Structure Theory
Martijn Oele, Rajat Majumder, Shiv Upadhyay +5
High-accuracy correlated four-component relativistic electronic structure methods are typically formulated in terms of integrals over molecular orbital (MO). Consequently, an effic…
Definitive Assessment of the Accuracy, Variationality, and Convergence of Relativistic Coupled Cluster and Density Matrix Renormalization Group in 100-Orbital Space
Shiv Upadhyay, Agam Shayit, Tianyuan Zhang +3
Accuracy, variationality, and convergence underpin the reliability of modern electronic structure methods, yet definitive benchmarks in the relativistic regime remain elusive due t…
Relativistic Core-Valence-Separated Molecular Mean-Field Exact-Two-Component Equation-of-Motion Coupled Cluster Theory: Applications to L-edge X-ray Absorption Spectroscopy
Samragni Banerjee, Run R. Li, Brandon C. Cooper +4
L-edge X-ray absorption spectra for first-row transition metal complexes are obtained from relativistic equation-of-motion singles and doubles coupled-cluster (EOM-CCSD) calculatio…
Relativistic Two-component Double Ionization Potential Equation-of-Motion Coupled Cluster with the Dirac--Coulomb--Breit Hamiltonian
Run R. Li, Stephen H. Yuwono, Marcus D. Liebenthal +3
We have implemented relativistic formulations of DIP-EOMCCSD and DIP-EOMCCSDT within the 1eX2C and DC-, DCG-, and DCB-X2C frameworks. Direct comparisons against full 4c-DIP-EOMCCSD…
Two-component relativistic equation-of-motion coupled cluster for electron ionization
Stephen H. Yuwono, Run R. Li, Tianyuan Zhang +2
We present an implementation of relativistic ionization-potential (IP) equation-of-motion coupled-cluster (EOMCC) with up to 3-hole--2-particle (3h2p) excitations that makes use of…
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…
Relativistic coupled cluster with completely renormalized and perturbative triples corrections
Stephen H. Yuwono, Run R. Li, Tianyuan Zhang +4
We have implemented noniterative triples corrections to the energy from coupled-cluster with single and double excitations (CCSD) within the 1-electron exact two-component (1eX2C)…
Time-Dependent Equation-of-Motion Coupled-Cluster Simulations with a Defective Hamiltonian
Stephen H. Yuwono, Brandon C. Cooper, Tianyuan Zhang +2
Simulations of laser-induced electron dynamics in a molecular system are performed using time-dependent (TD) equation-of-motion (EOM) coupled-cluster (CC) theory. The target system…
Efficient Four-Component Dirac-Coulomb-Gaunt Hartree--Fock in Pauli Spinor Representation
Shichao Sun, Torin Stetina, Tianyuan Zhang +4
Four-component Dirac Hartree--Fock is an accurate mean-field method for treating molecular systems where relativistic effects are important. However, the computational cost and com…
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 deterministic projector configuration interaction approach for the ground state of quantum many-body systems
Tianyuan Zhang, Francesco A. Evangelista
In this work we propose a novel approach to solve the Schrödinger equation which combines projection onto the ground state with a path-filtering truncation scheme. The resulting pr…