6 papers
Self-consistent double-hybrid density functional theory via one-body second-order Møller-Plesset perturbation theory and projection-based embedding
Huy Gia Bui, Lan Nguyen Tran
We present the development of self-consistent one-body double-hybrid (OBDH) density functional theory (DFT). In this approach, the one-body second-order Møller-Plesset (OBMP2) pert…
Reducing quantum resources for ADAPT-VQE via plateau-operator elimination and correlated mean-field downfolding
Phuoc Minh Vo, Thai Cong Ngoc Vu, Thien Ngoc Tran +2
Adaptive Derivative-Assembled Problem-Tailored variational quantum eigensolvers (ADAPT-VQE) represent one of the most promising approaches for quantum chemistry on near-term quantu…
Note on a rigorous derivation of self-consistent double-hybrid functional theory via generalized Kohn-Sham theory and cumulant approximation
Lan Nguyen Tran
In this short note, we present a rigorous derivation of the one-body double-hybrid density functional (OBDHF) theory, a self-consistent double-hybrid density functional framework t…
Accurate prediction of K-edge excitation energies using state-specific self-consistent perturbation theory
Lan Nguyen Tran
We present the application of the recently developed one-body Møller--Plesset perturbation theory (OBMP2) to the prediction of K-edge excited states. OBMP2 is a self-consistent pe…
Accurate prediction of inverted singlet-triplet excited states using self-consistent spin-opposite perturbation theory
Nhan Tri Tran, Hoang Thanh Nguyen, Lan Nguyen Tran
The violation of Hund's rule, resulting in an inverted singlet-triplet (INVEST) gap, represents a paradigm shift in photophysics with major implications for OLED technology. INVEST…
Flexible Genetic Algorithm for Quantum Support Vector Machines
Nguyen Minh Duc, Vu Tuan Hai, Le Bin Ho +1
Quantum Support Vector Machines (QSVM) is one of the most promising frameworks in quantum machine learning, yet their performance depends on the design of the feature map. Conventi…