First analytic nuclear gradients derived and implemented for BSE@G0W0, validated on excited-state geometries and adiabatic energies against wavefunction benchmarks.
and Dunning Jr., Thom H
9 Pith papers cite this work. Polarity classification is still indexing.
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Develops pseudo-atomic natural orbital (pANO) basis sets for F12 calculations that match cc-pVnZ-F12 quality at smaller sizes with familiar shell structure.
CO2 binding energies on water ice follow a bimodal Gaussian distribution that significantly extends the gaseous CO2 fraction in protoplanetary disks.
Molecules can form distinct equilibrium configurations called directomers under orienting electric fields by exploiting polarizability, leading to unique electronic and nuclear states in low-lying excited states.
ZAPT2 frozen natural orbitals reduce virtual space for systematic convergence of open-shell T1-S0 gaps in CASCI and iQCC quantum eigensolvers, demonstrated on H2O2, O2, CH2 and Ir(ppy)3.
FNO-CCSDTQ(5)Λ with NO cutoffs of 0.0025 or 0.001, plus naive extrapolation from {0.005, 0.0025}, offers a practical low-cost route to quintuple excitation contributions in thermochemistry.
CovAngelo implements a QM/QM/MM embedding model using quantum-information metrics to compute reaction energy profiles and barriers for covalent drug binding at lower cost than conventional methods, demonstrated on zanubrutinib to BTK.
citing papers explorer
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Fully Analytic Nuclear Gradients for the Bethe--Salpeter Equation
First analytic nuclear gradients derived and implemented for BSE@G0W0, validated on excited-state geometries and adiabatic energies against wavefunction benchmarks.
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pANO-F12: An atomic natural orbital-inspired route to more compact basis sets for F12 explicitly correlated methods
Develops pseudo-atomic natural orbital (pANO) basis sets for F12 calculations that match cc-pVnZ-F12 quality at smaller sizes with familiar shell structure.
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Fizzy water ice in space: CO$_2$ adsorption, binding energies and its fate in a protoplanetary disk
CO2 binding energies on water ice follow a bimodal Gaussian distribution that significantly extends the gaseous CO2 fraction in protoplanetary disks.
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On the existence of distinct equilibrium configurations under orienting external electric fields
Molecules can form distinct equilibrium configurations called directomers under orienting electric fields by exploiting polarizability, leading to unique electronic and nuclear states in low-lying excited states.
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Open-shell frozen natural orbital approach for quantum eigensolvers
ZAPT2 frozen natural orbitals reduce virtual space for systematic convergence of open-shell T1-S0 gaps in CASCI and iQCC quantum eigensolvers, demonstrated on H2O2, O2, CH2 and Ir(ppy)3.
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FNO-CCSDTQ(5)$_\Lambda$ as an economical alternative for connected quintuple excitations contributions in coupled cluster thermochemistry
FNO-CCSDTQ(5)Λ with NO cutoffs of 0.0025 or 0.001, plus naive extrapolation from {0.005, 0.0025}, offers a practical low-cost route to quintuple excitation contributions in thermochemistry.
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CovAngelo: A hybrid quantum-classical computing platform for accurate and scalable drug discovery
CovAngelo implements a QM/QM/MM embedding model using quantum-information metrics to compute reaction energy profiles and barriers for covalent drug binding at lower cost than conventional methods, demonstrated on zanubrutinib to BTK.
- Double Electron Attachment and Double Ionization Potential Equation-of-Motion Coupled-Cluster Approaches with Full and Active-Space Treatments of 4-Particle-2-Hole and 4-Hole-2-Particle Excitations and Three-Body Clusters
- A new open-shell CCSDTQ implementation and its application to the basis set convergence of post-CCSDT(Q) corrections in computational thermochemistry