Kylin 1.0: An ab‐initio density matrix renormalization group quantum chemistry program
Sign Up to like & getrecommendations! Published in 2023 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.27085
Abstract: The accurate evaluation of electron correlations is highly necessary for the proper descriptions of the electronic structures in strongly correlated molecules, ranging from bond‐dissociating molecules, polyradicals, to large conjugated molecules and transition metal complexes. For… read more here.
Keywords: density matrix; quantum chemistry; chemistry; chemistry program ... See more keywords
Complexity from the reduced density matrix: a new diagnostic for chaos
Sign Up to like & getrecommendations! Published in 2021 at "Journal of High Energy Physics"
DOI: 10.1007/jhep10(2021)028
Abstract: Abstract We investigate circuit complexity to characterize chaos in multiparticle quantum systems. In the process, we take a stride to analyze open quantum systems by using complexity. We propose a new diagnostic of quantum chaos… read more here.
Keywords: new diagnostic; diagnostic chaos; chaos; density matrix ... See more keywords
Numerically efficient density-matrix technique for modeling electronic transport in mid-infrared quantum cascade lasers
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Computational Electronics"
DOI: 10.1007/s10825-020-01627-x
Abstract: We present a numerically efficient density-matrix model applicable to mid-infrared quantum cascade lasers. The model is based on a Markovian master equation for the density matrix that includes in-plane dynamics, preserves positivity of the density… read more here.
Keywords: density matrix; mid infrared; model; density ... See more keywords
New exact results on density matrix for XXX spin chain
Sign Up to like & getrecommendations! Published in 2018 at "Letters in Mathematical Physics"
DOI: 10.1007/s11005-018-01143-x
Abstract: Using the fermionic basis, we obtain the expectation values of all $${\mathfrak {sl}}_{2}$$sl2-invariant and C-invariant local operators on 10 sites for the anisotropic six-vertex model on a cylinder with generic Matsubara data. This is equivalent… read more here.
Keywords: density matrix; spin chain; xxx spin;
Hybrid reconstruction of quantum density matrix: when low-rank meets sparsity
Sign Up to like & getrecommendations! Published in 2017 at "Quantum Information Processing"
DOI: 10.1007/s11128-017-1720-x
Abstract: Both the mathematical theory and experiments have verified that the quantum state tomography based on compressive sensing is an efficient framework for the reconstruction of quantum density states. In recent physical experiments, we found that… read more here.
Keywords: quantum; density; reconstruction quantum; low rank ... See more keywords
Pairing correlations and eigenvalues of two-body density matrix in atomic nuclei
Sign Up to like & getrecommendations! Published in 2020 at "Annals of Physics"
DOI: 10.1016/j.aop.2019.168061
Abstract: The quantum phases of superconductivity and superfluidity are characterised mathematically by the Yang concept of Off-Diagonal Long Range Order (ODLRO), related to the existence of a large eigenvalue of the density matrix. We analyse how… read more here.
Keywords: density; atomic nuclei; density matrix; two body ... See more keywords
Optimal Sparse Eigenspace and Low-Rank Density Matrix Estimation for Quantum Systems.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of statistical planning and inference"
DOI: 10.1016/j.jspi.2020.11.002
Abstract: Quantum state tomography, which aims to estimate quantum states that are described by density matrices, plays an important role in quantum science and quantum technology. This paper examines the eigenspace estimation and the reconstruction of… read more here.
Keywords: quantum; density; low rank; density matrix ... See more keywords
Electron Dynamics with the Time-Dependent Density Matrix Renormalization Group.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.0c01048
Abstract: In this work, we simulate the electron dynamics in molecular systems with the time-dependent density matrix renormalization group (TD-DMRG) algorithm. We leverage the generality of the so-called tangent-space TD-DMRG formulation and design a computational framework… read more here.
Keywords: electron dynamics; matrix; time; time dependent ... See more keywords
Computational Method for Evaluating the Thermoelectric Power Factor for Organic Materials Modeled by the Holstein Model: A Time-Dependent Density Matrix Renormalization Group Formalism.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00651
Abstract: Organic/polymeric materials are of emerging importance for thermoelectric conversion. The soft nature of these materials implies strong electron-phonon coupling, often leading to carrier localization. This poses great challenges for the conventional Boltzmann transport description based… read more here.
Keywords: renormalization group; time; density matrix; time dependent ... See more keywords
Decoherence and Its Role in Electronically Nonadiabatic Dynamics
Sign Up to like & getrecommendations! Published in 2023 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.2c00988
Abstract: Decoherence is the tendency of a time-evolved reduced density matrix for a subsystem to assume a form corresponding to a statistical ensemble of states rather than a coherent combination of pure-state wave functions. When a… read more here.
Keywords: density matrix; decoherence role; decoherence; nonadiabatic dynamics ... See more keywords
Density Matrix Renormalization Group for Transcorrelated Hamiltonians: Ground and Excited States in Molecules.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c01207
Abstract: We present the theory of a density matrix renormalization group (DMRG) algorithm which can solve for both the ground and excited states of non-Hermitian transcorrelated Hamiltonians and show applications in molecular systems. Transcorrelation (TC) accelerates… read more here.
Keywords: density matrix; excited states; ground; ground excited ... See more keywords