Junzi Liu
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View article: Relativistic two-electron contributions within exact two-component theory
Relativistic two-electron contributions within exact two-component theory Open
The development of relativistic exact two-component (X2C) theory is briefly reviewed, with an emphasis on cost-effective treatments of relativistic two-electron contributions by means of model potential (MP) techniques and closely related …
View article: Benchmark Calculations Of Vertical Excitation Energies For Medium-sized Molecules Using Unitary Coupled-Cluster Based Polarization Propagator Theory
Benchmark Calculations Of Vertical Excitation Energies For Medium-sized Molecules Using Unitary Coupled-Cluster Based Polarization Propagator Theory Open
The unitary coupled-cluster (UCC) based polarization propagator theory (PPT) is a novel Hermitian quantum chemical method for calculating excited states. This study benchmarks vertical excitation energies (VEEs) for medium-sized molecules …
View article: Relativistic Two-Electron Contributions within Exact Two-Component Theory
Relativistic Two-Electron Contributions within Exact Two-Component Theory Open
The development of relativistic exact two-component (X2C) theory is briefly reviewed, with an emphasis on cost-effective treatments of relativistic two-electron contributions by means of model potential (MP) techniques and closely related …
View article: Optimisation of the preparation process of phosphorus-containing organosilicon compounds based on molecular dynamics simulation
Optimisation of the preparation process of phosphorus-containing organosilicon compounds based on molecular dynamics simulation Open
In this paper, the structures of three phosphorus-containing organosilicon compounds, including N,N-di-methylenephosphoric acid n-propylamine (DPPA), N,N-di-methylenephosphoric acid aminopropyldimethylsilanol (DPDS), and N, N-di-methylenep…
View article: Benchmark Calculations Of Vertical Excitation Energies For Medium-sized Molecules Using Unitary Coupled-Cluster Based Polarization Propagator Theory
Benchmark Calculations Of Vertical Excitation Energies For Medium-sized Molecules Using Unitary Coupled-Cluster Based Polarization Propagator Theory Open
The unitary coupled-cluster (UCC) based polarization propagator theory (PPT) is a novel Hermitian quantum chemical method for calculating excited states. This study benchmarks vertical excitation energies (VEEs) for medium-sized molecules …
View article: Elucidating Anomalous Intensity Ratios in Chlorine L-Edge X-ray Absorption Spectroscopy: Multiplet Effects and Core Rydberg Transitions
Elucidating Anomalous Intensity Ratios in Chlorine L-Edge X-ray Absorption Spectroscopy: Multiplet Effects and Core Rydberg Transitions Open
A relativistic core-valence-separated equation-of-motion coupled cluster (CVS-EOM-CC) study of chlorine L2,3-edge X-ray absorption near-edge structure (XANES) spectra using CH3Cl and CH2ICl as representativ…
View article: Analytic gradients for relativistic exact-two-component equation-of-motion coupled-cluster singles and doubles method
Analytic gradients for relativistic exact-two-component equation-of-motion coupled-cluster singles and doubles method Open
A first implementation of analytic gradients for spinor-based relativistic equation-of-motion coupled-cluster singles and doubles method using an exact two-component Hamiltonian augmented with atomic mean-field spin–orbit integrals is repo…
View article: Geometry optimizations with spinor-based relativistic coupled-cluster theory
Geometry optimizations with spinor-based relativistic coupled-cluster theory Open
Development of analytic gradients for relativistic coupled-cluster singles and doubles augmented with a non-iterative triples [CCSD(T)] method using an all-electron exact two-component Hamiltonian with atomic mean-field spin–orbit integral…
View article: Quadratic Unitary Coupled-Cluster Singles and Doubles Scheme: Efficient Implementation, Benchmark Study, and Formulation of an Extended Version
Quadratic Unitary Coupled-Cluster Singles and Doubles Scheme: Efficient Implementation, Benchmark Study, and Formulation of an Extended Version Open
An efficient implementation of the quadratic unitary coupled-cluster singles and doubles (qUCCSD) scheme for calculations of electronic ground and excited states using an unrestricted molecular spin-orbital formulation and an efficient ten…
View article: Unitary coupled-cluster based self-consistent polarization propagator theory: A quadratic unitary coupled-cluster singles and doubles scheme
Unitary coupled-cluster based self-consistent polarization propagator theory: A quadratic unitary coupled-cluster singles and doubles scheme Open
The development of a quadratic unitary coupled-cluster singles and doubles (qUCCSD) based self-consistent polarization propagator method is reported. We present a simple strategy for truncating the commutator expansion of the unitary versi…
View article: Unitary coupled-cluster based self-consistent polarization propagator theory: a quadratic unitary coupled-cluster singles and doubles scheme
Unitary coupled-cluster based self-consistent polarization propagator theory: a quadratic unitary coupled-cluster singles and doubles scheme Open
The development of a quadratic unitary coupled-cluster singles and doubles (qUCCSD) based self-consistent polarization propagator method is reported. We present a simple strategy for truncating the commutator expansion of the UCC transform…
View article: Relativistic coupled‐cluster and equation‐of‐motion coupled‐cluster methods
Relativistic coupled‐cluster and equation‐of‐motion coupled‐cluster methods Open
The development of relativistic coupled‐cluster (CC) and equation‐of‐motion coupled‐cluster (EOM‐CC) methods is reviewed. An emphasis is placed on recent efforts to improve the computational efficiency of CC and EOM‐CC calculations with no…
View article: Anion photoelectron spectroscopic and relativistic coupled-cluster studies of uranyl dichloride anion, UO<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline" id="d1e792" altimg="si74.svg"><mml:msub><mml:mrow/><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:math>Cl<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline" id="d1e800" altimg="si76.svg"><mml:msubsup><mml:mrow/><mml:mrow><mml:mn>2</mml:mn></mml:mrow><mml:mrow><mml:mo>−</mml:mo></mml:mrow></mml:msubsup></mml:math>
Anion photoelectron spectroscopic and relativistic coupled-cluster studies of uranyl dichloride anion, UOCl Open
View article: Photoelectron Spectroscopic and <i>ab Initio</i> Computational Studies of the Anion, HThO<sup>–</sup>
Photoelectron Spectroscopic and <i>ab Initio</i> Computational Studies of the Anion, HThO<sup>–</sup> Open
The synergetic combination of anion photoelectron spectroscopy and high-level relativistic coupled-cluster calculations was employed to study the anion, HThO-. The atomic connectivity of this anion was found to be HThO-
View article: Analytic evaluation of energy first derivatives for spin–orbit coupled-cluster singles and doubles augmented with noniterative triples method: General formulation and an implementation for first-order properties
Analytic evaluation of energy first derivatives for spin–orbit coupled-cluster singles and doubles augmented with noniterative triples method: General formulation and an implementation for first-order properties Open
A formulation of analytic energy first derivatives for the coupled-cluster singles and doubles augmented with noniterative triples [CCSD(T)] method with spin–orbit coupling included at the orbital level and an implementation for evaluation…
View article: New algorithmic development for relativistic equation-of-motion coupled-cluster method
New algorithmic development for relativistic equation-of-motion coupled-cluster method Open
View article: Recent developments in the P<scp>y</scp>SCF program package
Recent developments in the P<span>y</span>SCF program package Open
PySCF is a Python-based general-purpose electronic structure platform that supports first-principles simulations of molecules and solids as well as accelerates the development of new methodology and complex computational workflows. This pa…
View article: Hetero-site Double Core Ionization Energies with Sub-electronvolt Accuracy from Delta-Coupled-Cluster Calculations
Hetero-site Double Core Ionization Energies with Sub-electronvolt Accuracy from Delta-Coupled-Cluster Calculations Open
Benchmark scalar-relativistic delta-coupled-cluster calculations of hetero-site double core ionization energies of small molecules containing second-row elements are reported. The present study has focused on the high-spin triplet componen…
View article: BENCHMARK CALCULATION OF K-EDGE IONIZATION ENERGIES USING EXACT-TWO-COMPONENT COUPLED-CLUSTER METHODS
BENCHMARK CALCULATION OF K-EDGE IONIZATION ENERGIES USING EXACT-TWO-COMPONENT COUPLED-CLUSTER METHODS Open
2-Phenylpyridine (2pp) is well known as an organic ligand in metal complexes, systems which present a relevant importance in fields such as inorganic photochemistry, biological electron-transfer dynamics or, for example, as chromophores in…
View article: P<scp>y</scp>SCF: the Python‐based simulations of chemistry framework
P<span>y</span>SCF: the Python‐based simulations of chemistry framework Open
Python‐based simulations of chemistry framework (P y SCF) is a general‐purpose electronic structure platform designed from the ground up to emphasize code simplicity, so as to facilitate new method development and enable flexible computati…
View article: The Python-based Simulations of Chemistry Framework (PySCF)
The Python-based Simulations of Chemistry Framework (PySCF) Open
PySCF is a general-purpose electronic structure platform designed from the ground up to emphasize code simplicity, both to aid new method development, as well as for flexibility in computational workflow. The package provides a wide range …