arXiv subjects

Lan Nguyen Tran

Publications and source records attributed to Lan Nguyen Tran.

25 records · Page 2Linked to original sources

arXiv2022

Qsun: an open-source platform towards practical quantum machine learning applications

Currently, quantum hardware is restrained by noises and qubit numbers. Thus, a quantum virtual machine that simulates operations of a quantum computer on classical computers is a vital tool for developing and testing quantum algorithms before deploying them on real quantum computers. Various variational quantum algorithms have been proposed and tested on quantum virtual machines to surpass the limitations of quantum hardware. Our goal is to exploit further the variational quantum algorithms towards practical applications of quantum machine learning using state-of-the-art quantum computers. This paper first introduces our quantum virtual machine named Qsun, whose operation is underlined by quantum state wave-functions. The platform provides native tools supporting variational quantum algorithms. Especially using the parameter-shift rule, we implement quantum differentiable programming essential for gradient-based optimization. We then report two tests representative of quantum machine learning: quantum linear regression and quantum neural network.

quant-ph↗

arXiv2021

Improving perturbation theory for open-shell molecules via self-consistency

We present an extension of our one-body Møller-Plesset second-order perturbation (OBMP2) method for open-shell systems. We derived the OBMP2 Hamiltonian through the canonical transformation followed by the cumulant approximation to reduce many-body operators into one-body ones. The resulting Hamiltonian consists of an uncorrelated Fock (unperturbed Hamiltonian) and a one-body correlation potential (perturbed Hamiltonian) composed of only double excitations. Molecular orbitals and associated energy levels are then relaxed via self-consistency, similar to Hartree-Fock, in the presence of the correlation at the MP2 level. We demonstrate the OBMP2 performance by considering two examples well known for requiring orbital optimization: bond breaking and isotropic hyperfine coupling constants. In contrast to non-iterative MP2, we show that OBMP2 can yield a smooth transition through the unrestriction point and accurately predict isotropic hyperfine coupling constants.

physics.chem-ph↗

arXiv2020

Improving excited state potential energy surfaces via optimal orbital shapes

We demonstrate that, rather than resorting to high-cost dynamic correlation methods, qualitative failures in excited-state potential energy surface predictions can often be remedied at no additional cost by ensuring that optimal molecular orbitals are used for each individual excited state. This approach also avoids the weighting choices required by state-averaging and dynamic weighting and obviates their need for expensive wave function response calculations when relaxing excited state geometries. Although multi-state approaches are of course preferred near conical intersections, other features of excited-state potential energy surfaces can benefit significantly from our single state approach. In three different systems, including a double bond dissociation, a biologically relevant amino hydrogen dissociation, and an amino-to-ring intramolecular charge transfer, we show that state-specific orbitals offer qualitative improvements over the state-averaged status quo.

physics.chem-ph↗

arXiv2019

Direct comparison of many-body methods for realistic electronic Hamiltonians

A large collaboration carefully benchmarks 20 first principles many-body electronic structure methods on a test set of 7 transition metal atoms, and their ions and monoxides. Good agreement is attained between the 3 systematically converged methods, resulting in experiment-free reference values. These reference values are used to assess the accuracy of modern emerging and scalable approaches to the many-electron problem. The most accurate methods obtain energies indistinguishable from experimental results, with the agreement mainly limited by the experimental uncertainties. Comparison between methods enables a unique perspective on calculations of many-body systems of electrons.

cond-mat.mtrl-sci↗

arXiv2019

Tunable cloaking of Mexican-hat confined states in bilayer silicene

We present the ballistic quantum transport of a p-n-p bilayer silicene junction in the presence of spin-orbit coupling and electric field using a four-band model in combination with the transfer-matrix approach. A Mexican-hat shape of the low-energy spectrum is observed similarly to bilayer graphene under an interlayer bias. We show that while bilayer silicene shares some physics with bilayer graphene, it has many intriguing phenomena that have not been reported for the latter. First, the confined state producing a significantly non-zero transmission in Mexican hat. Second, the cloaking of the Mexican-hat confined state is found. Third, we observe that the Mexican-hat cloaking results in a strong oscillation of conductance when the incident energy is below the potential height. Finally, unlike monolayer silicene, the conductance at large interlayer distances increases with the rise of electric field when the incident energy is above the potential height.

cond-mat.mes-hall↗

arXiv2019

Tracking excited states in wave function optimization using density matrices and variational principles

We present a method for finding individual excited states' energy stationary points in complete active space self-consistent field theory that is compatible with standard optimization methods and highly effective at overcoming difficulties due to root flipping and near-degeneracies. Inspired by both the maximum overlap method and recent progress in excited state variational principles, our approach combines these ideas in order to track individual excited states throughout the orbital optimization process. In a series of tests involving root flipping, near-degeneracies, charge transfers, and double excitations, we show that this approach is more effective for state-specific optimization than either the naive selection of roots based on energy ordering or a more direct generalization of the maximum overlap method. Furthermore, we provide evidence that this state-specific approach improves the performance of complete active space perturbation theory. With a simple implementation, a low cost, and compatibility with large active space methods, the approach is designed to be useful in a wide range of excited state investigations.

cond-mat.str-el↗

arXiv2018

Self-energy embedding theory (SEET) for periodic systems

We present an implementation of the self-energy embedding theory (SEET) for periodic systems and provide a fully self-consistent embedding solution for a simple realistic periodic problem - 1D crystalline hydrogen - that displays many of the features present in complex real materials. For this system, we observe a remarkable agreement between our finite temperature periodic implementation results and well established and accurate zero temperature auxiliary quantum Monte Carlo data extrapolated to thermodynamic limit. We discuss differences and similarities with other Green's function embedding methods and provide the detailed algorithmic steps crucial for highly accurate and reproducible results.

physics.chem-ph↗