Wave Function Theory Research Articles

Range-separated density functional theory using multiresolution analysis and quantum computing.

Quantum computers are expected to outperform classical computers for specific problems in quantum chemistry. Such calculations remain expensive, but costs can be lowered through the partition of the molecular system. In the present study, partition was achieved with range-separated density functional theory (RS-DFT). The use of RS-DFT reduces both the basis set size and the active space size dependence of the ground state energy in comparison with the use of wave function theory (WFT) alone. The utilization of pair natural orbitals (PNOs) in place of canonical molecular orbitals (MOs) results in more compact qubit Hamiltonians. To test this strategy, a basis-set independent framework, known as multiresolution analysis (MRA), was employed to generate PNOs. Tests were conducted with the variational quantum eigensolver for a number of molecules. The results show that the proposed approach reduces the number of qubits needed to reach a target energy accuracy.

Catalytic mechanism of calcium ion on the NOx precursors formation during the pyrolysis of kitchen waste

Calcium ion (Ca2+) in kitchen waste exerts a significant impact on the formation of NOx precursors to affect the release of nitrogen oxides during the incineration process. However, the catalytic mechanism of Ca2+ is still unclear. Herein, 2,4-imidazolidinedione is employed as the nitrogen-containing model to study the effect of Ca2+ on the generation of NOx precursors during pyrolysis. Through density functional theory calculations (DFT) and wave function analysis of the catalytic effect of Ca2+, the results indicate that Ca2+ has different degrees of impact on the energy barriers of the initial ring opening reaction. Ca2+ not only changes the rate determining steps of NOx precursors formation pathways, but also reduces the total energy barriers formed by NH3. At the same time, the total energy barriers of all paths formed by HCN are raised. This work theoretically explains the phenomenon of Ca2+ promoting the formation of NH3, whereas inhibiting the release of HCN in pyrolysis experiments. In addition, Ca2+ promotes partial reaction pathways for the formation of HNCO, and the total energy barriers of catalytic pathways are lower than that of the uncatalyzed pathways. Therefore, under the catalysis of Ca2+, the generation pathway of HNCO is more competitive and it is conducive to the formation of HNCO.

Interoperable workflows by exchanging grid-based data between quantum-chemical program packages.

Quantum-chemical subsystem and embedding methods require complex workflows that may involve multiple quantum-chemical program packages. Moreover, such workflows require the exchange of voluminous data that go beyond simple quantities, such as molecular structures and energies. Here, we describe our approach for addressing this interoperability challenge by exchanging electron densities and embedding potentials as grid-based data. We describe the approach that we have implemented to this end in a dedicated code, PyEmbed, currently part of a Python scripting framework. We discuss how it has facilitated the development of quantum-chemical subsystem and embedding methods and highlight several applications that have been enabled by PyEmbed, including wave-function theory (WFT) in density-functional theory (DFT) embedding schemes mixing non-relativistic and relativistic electronic structure methods, real-time time-dependent DFT-in-DFT approaches, the density-based many-body expansion, and workflows including real-space data analysis and visualization. Our approach demonstrates, in particular, the merits of exchanging (complex) grid-based data and, in general, the potential of modular software development in quantum chemistry, which hinges upon libraries that facilitate interoperability.

Absorption spectra of p-nitroaniline derivatives: charge transfer effects and the role of substituents.

Push-pull compounds are model systems and have numerous applications. By changing their substituents, properties are modified and new molecules for different applications can be designed. The work investigates the gas-phase electronic absorption spectra of 15 derivatives of push-pull para-nitroaniline (pNA). This molecule has applications in pharmaceuticals, azo dyes, corrosion inhibitors, and optoelectronics. Both electron-donor and electron-withdrawing groups were investigated. Employing machine learning-derived Hammett's constants σm, σm0, σR, and σI, correlations between substituents and electronic properties were obtained. Overall, the σm0 constants presented the best correlation with HOMO and LUMO energies, whereas the σR constants best agreed with the transition energy of the first band and HOMO-LUMO energy gap. Electron-donors, which have lower σR values, redshift the absorption spectrum and reduce the HOMO-LUMO energy gap. Conversely, electron-withdrawing groups (higher σR's) blueshift the spectrum and increase the energy gap. The second band maximum energies, studied here for the first time, showed no correlation with σ but tended to increase with σ. A comprehensive charge transfer (CT) analysis of the main transition of all systems was also carried out. We found that donors (lower σ's) slightly enhance the CT character of the unsubstituted pNA, whereas acceptors (higher σ's) decrease it, leading to increased local excitations within the aromatic ring. The overall CT variation is not large, except for pNA-SO2H, which considerably decreases the total CT value. We found that the strong electron donors pNA-OH, pNA-OCH3, and pNA-NH2, which have the smallest HOMO-LUMO energy gaps and lowest σ's, have potential for optoelectronic applications. The results show that none of the studied molecules is fluorescent in the gas phase. However, pNA-NH2 and pNA-COOH in cyclohexane and water reveal fluorescence upon solvation. We investigated theoretically employing the second-order algebraic diagrammatic construction (ADC(2)) ab initio wave function and time-dependent density functional theory (TDDFT) the gas-phase electronic absorption spectra of 15 derivatives of p-nitroaniline (pNA). The investigated substituents include both electron-donor (C6H5, CCH, CH3, NH2, OCH3, and OH,) and electron-withdrawing (Br, CCl3, CF3, Cl, CN, COOH, F, NO2, and SO2H) substituents.

Variational Tensor Wave Functions for the Interacting Quantum Spin Hall Phase.

The quantum spin hall (QSH) phase, also known as the 2D topological insulator, is characterized by protected helical edge modes arising from time reversal symmetry. While initially proposed as band insulators, this phase can also manifest in strongly correlated systems where conventional band theory fails. To overcome the challenge of simulating this phase in realistic correlated models, we propose a novel framework utilizing fermionic tensor network states. Our approach involves constructing a tensor representation of the fixed-point wave function based on an exact solvable model, enabling us to derive a set of tensor equations governing the transformation rules of local tensors under symmetry operations. These tensor equations lead to the anomalous edge theory, which provides a comprehensive description of the QSH phase. By solving these tensor equations, we obtain variational ansatz for the QSH phase, which we subsequently verify its topological properties through numerical calculations. This method serves as an initial step toward employing tensor algorithms to simulate the QSH phase in strongly correlated systems, opening new avenues for investigating and understanding topological phenomena in complex materials.

GPAW: An open Python package for electronic structure calculations.

We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave method and can solve the self-consistent density functional theory (DFT) equations using three different wave-function representations, namely real-space grids, plane waves, and numerical atomic orbitals. The three representations are complementary and mutually independent and can be connected by transformations via the real-space grid. This multi-basis feature renders GPAW highly versatile and unique among similar codes. By virtue of its modular structure, the GPAW code constitutes an ideal platform for the implementation of new features and methodologies. Moreover, it is well integrated with the Atomic Simulation Environment (ASE), providing a flexible and dynamic user interface. In addition to ground-state DFT calculations, GPAW supports many-body GW band structures, optical excitations from the Bethe-Salpeter Equation, variational calculations of excited states in molecules and solids via direct optimization, and real-time propagation of the Kohn-Sham equations within time-dependent DFT. A range of more advanced methods to describe magnetic excitations and non-collinear magnetism in solids are also now available. In addition, GPAW can calculate non-linear optical tensors of solids, charged crystal point defects, and much more. Recently, support for graphics processing unit (GPU) acceleration has been achieved with minor modifications to the GPAW code thanks to the CuPy library. We end the review with an outlook, describing some future plans for GPAW.

Time dependent vibrational electronic coupled cluster (VECC) theory for non-adiabatic nuclear dynamics.

A time-dependent vibrational electronic coupled-cluster (VECC) approach is proposed to simulate photo-electron/UV-VIS absorption spectra as well as time-dependent properties for non-adiabatic vibronic models, going beyond the Born-Oppenheimer approximation. A detailed derivation of the equations of motion and a motivation for the ansatz are presented. The VECC method employs second-quantized bosonic construction operators and a mixed linear and exponential ansatz to form a compact representation of the time-dependent wave-function. Importantly, the method does not require a basis set, has only a few user-defined inputs, and has a classical (polynomial) scaling with respect to the number of degrees of freedom (of the vibronic model), resulting in a favorable computational cost. In benchmark applications to small models and molecules, the VECC method provides accurate results compared to multi-configurational time-dependent Hartree calculations when predicting short-time dynamical properties (i.e., photo-electron/UV-VIS absorption spectra) for non-adiabatic vibronic models. To illustrate the capabilities, the VECC method is also successfully applied to a large vibronic model for hexahelicene with 14 electronic states and 63 normal modes, developed in the group by Aranda and Santoro [J. Chem. Theory Comput. 17, 1691, (2021)].

Beyond MD17: the reactive xxMD dataset

System specific neural force fields (NFFs) have gained popularity in computational chemistry. One of the most popular datasets as a bencharmk to develop NFF models is the MD17 dataset and its subsequent extension. These datasets comprise geometries from the equilibrium region of the ground electronic state potential energy surface, sampled from direct adiabatic dynamics. However, many chemical reactions involve significant molecular geometrical deformations, for example, bond breaking. Therefore, MD17 is inadequate to represent a chemical reaction. To address this limitation in MD17, we introduce a new dataset, called Extended Excited-state Molecular Dynamics (xxMD) dataset. The xxMD dataset involves geometries sampled from direct nonadiabatic dynamics, and the energies are computed at both multireference wavefunction theory and density functional theory. We show that the xxMD dataset involves diverse geometries which represent chemical reactions. Assessment of NFF models on xxMD dataset reveals significantly higher predictive errors than those reported for MD17 and its variants. This work underscores the challenges faced in crafting a generalizable NFF model with extrapolation capability.

Second quantization-based symmetry-adapted perturbation theory: Generalizing exchange beyond single electron pair approximation.

This paper presents a general second-quantized form of a permutation operator interchanging n pairs of electrons between interacting subsystems in the framework of the symmetry-adapted perturbation theory (SAPT). We detail the procedure for constructing this operator through the consecutive multiplication of single-pair permutation operators. This generalized form of the permutation operator has enabled the derivation of universal formulas for S2n approximations of the exchange energies in the first and second order of the interaction operator. We present expressions for corrections of S4 approximations and assess its efficacy on a selection of systems anticipated to exhibit a slowly converging overlap expansion. Additionally, we outline a method to sum the overlap expansion series to infinity in second-quantization, up to the second order in V. This new approach offers an alternative to the existing formalism based on density-matrix formulations. When combined with a symbolic algebra program for automated derivations, it paves the way for advancements in SAPT theory, particularly for intricate wavefunction theories.

Harvesting Chemical Understanding with Machine Learning and Quantum Computers.

It is tenable to argue that nobody can predict the future with certainty, yet one can learn from the past and make informed projections for the years ahead. In this Perspective, we overview the status of how theory and computation can be exploited to obtain chemical understanding from wave function theory and density functional theory, and then outlook the likely impact of machine learning (ML) and quantum computers (QC) to appreciate traditional chemical concepts in decades to come. It is maintained that the development and maturation of ML and QC methods in theoretical and computational chemistry represent two paradigm shifts about how the Schrödinger equation can be solved. New chemical understanding can be harnessed in these two new paradigms by making respective use of ML features and QC qubits. Before that happens, however, we still have hurdles to face and obstacles to overcome in both ML and QC arenas. Possible pathways to tackle these challenges are proposed. We anticipate that hierarchical modeling, in contrast to multiscale modeling, will emerge and thrive, becoming the workhorse of in silico simulations in the next few decades.

Small-Occupation Density Functional Correlation Energy Correction to Wave Function Approximations.

In this work, we introduce a novel hybrid approach, termed WFT-soDFT, designed to seamlessly incorporate DFT correlation into wave function ansatzes. This is achieved through a partitioning of the orbital space, distinguishing between large and small natural occupation numbers associated with wave function theory (WFT) and DFT correlation, respectively. The method uses a novel criterion for partitioning the orbital space and mapping the electron density in natural orbitals with a small occupation with the correlation energy of fast electrons within the homogeneous electron gas. Central to our approach is the introduction of a separation parameter ν, the choice of the WFT approach, and the correlation functional. Here, we combine the RASCI wave function with hole and particle truncation with a local density correlation functional to only account for small-occupation correlation energy. We investigate the performance of the method in the study of small but challenging chemical systems, for which WFT-soDFT demonstrates notable improvements over pristine wave function calculations. These findings collectively highlight the potential of the WFT-soDFT approach as a computationally affordable strategy to improve the accuracy of WFT electronic structure calculations.

Tetraoxa[8]circulene monolayer as hydrogen storage material: model with Boys–Bernardi corrections within density functional theory

The parameters of molecular hydrogen adsorption on a tetraoxa[8]circulene monolayer were studied using the density functional theory with dispersion interaction corrections (semi-empirical and analytical). The calculations were carried out using two different approaches to the system wave function representation: atomic-like orbital basis set and plane wave basis. Utilizing a less computationally expensive pseudoatomic basis, it is possible to obtain results for molecular hydrogen adsorption consistent with values calculated with plane waves if the atomic-like basis is optimized and basis set superposition error is corrected for both hydrogen binding energy and geometrical characteristics. Otherwise, the H2 binding energy will be overestimated by 4–6 times (sometimes even more, by 20); and the hydrogen-monolayer distance will be underestimated by 10-20%. The obtained optimized parameters of the pseudoatomic basis set can be used for further study of the modified forms of the tetraoxa[8]circulene monolayer. Moreover, our calculations showed that the hydrogen binding to a pristine tetraoxa[8]circulene monolayer is predominantly van der Waals with an energy of 60–90 meV, which is several times less than the desired range of 200–600 meV. To achieve such values, it will be necessary to modify the surface of the monolayer, creating more active sorption cites, for example, by decorating it with metals or applying structural defects.

Wavefunction theory and density functional theory analysis of ground and excited electronic states of TaB and WB.

Several low-lying electronic states of TaB and WB molecules were studied using ab initio multireference configuration interaction (MRCI), Davidson corrected MRCI (MRCI+Q), and coupled cluster singles doubles and perturbative triples [CCSD(T)] methods. Their full potential energy curves (PECs), equilibrium electron configurations, equilibrium bond distances (res), dissociation energies (Des), excitation energies (Tes), harmonic vibrational frequencies (ωes), and anharmonicities (ωexes) are reported. The MRCI dipole moment curves (DMCs) of the first 5 electronic states of both TaB and WB are also reported and the equilibrium dipole moment (μ) values are compared with the CCSD(T) μ values. The most stable 13Π (1σ22σ23σ11π3) and 15Δ (1σ22σ23σ11π21δ1) electronic states of TaB lie close in energy with ∼62 kcal mol-1De with respect to the Ta(4F) + B(2P) asymptote. However, spin-orbit coupling effects make the 15Δ0+ state the true ground state of TaB. The ground electronic state of WB (16Π) has the 1σ22σ13σ11π31δ2 electron configuration and is followed by the excited 16Σ+ and 14Δ states. Finally, the MRCI De, re, ωe, and ωexe values of the 13Π state of TaB and 16Π and 14Δ states of WB are used to assess the density functional theory (DFT) errors on a series of exchange-correlation functionals that span multiple-rungs of the Jacob's ladder of density functional approximations (DFA).

Radiation force characteristics of non-uniform chiral stratified particles in standing wave field

<sec> <b>Objective</b> With the development of optical technology, the investigation of light-field-particle interactions has gained significant momentum. Such studies find widespread applications in optical manipulation, precision laser ranging, laser gas spectroscopy, and related fields. In optical manipulation techniques, employing two or more laser beams proves more effective for capturing and manipulating particles than using a single beam alone. In addition, with the increasing demand for manipulating particles with complex structures, it is necessary to conduct in-depth research on the radiation force characteristics of double Gaussian beams on non-uniform chiral particles. This research aims to deepen our understanding of how optical fields influence particles, thereby offering fresh perspectives in manipulating and utilizing non-uniform chiral layered particles on both a microscale and a nanoscale.</sec><sec> <b>Method</b> Based on the generalized Lorentz-Mie theory (GLMT) and spherical vector wave functions (SVWFs), the total incident field of a double Gaussian beam can be expanded by using the coordinate addition theorem. The incident field coefficient and scattering coefficient of each region of the multilayer chiral sphere are obtained by enforcing boundary continuity and employing multilayer sphere scattering theory. The radiation force acting on non-uniform chiral layered particles within a double Gaussian beam is then derived through application of the electromagnetic momentum conservation theorem.</sec><sec> <b>Results and Discussions</b> The theory and programs in this paper is compared with those in existing literature. The influence of various parameters on the radiation force is analyzed in detail, such as the incident angle, polarization angle, beam waist width, beam center position, and internal and external chiral parameters. These results indicate that compared with a single Gaussian beam, counter-propagating Gaussian standing waves exhibit significant advantages in capturing or confining inhomogeneous chiral layered particles, offering enhanced particle manipulation capabilities. Additionally, by selecting an appropriate polarization state of the incident light, a delicate balance can be achieved among these parameters, effectively stabilizing the capture of inhomogeneous chiral particles.</sec><sec> <b>Conclusions</b> This study employs the generalized Lorenz-Mie theory and the principle of electromagnetic momentum conservation to derive analytical expressions for the transverse and axial radiation forces exerted by dual Gaussian beams on multi-layered chiral particles propagating in arbitrary directions. The research provides an in-depth analysis of how standing wave beams affect the radiation force behavior of non-uniform chiral particles. Numerical analysis reveals significant influences of beam waist, particle size, chiral parameters, polarization angle and mode, as well as particle refractive index on both transverse and axial radiation forces. This research is important in analyzing and understanding the optical properties of complex-shaped multilayer biological cells and realizing the applications in the micromanipulation of multilayer biological structures.</sec>

Light front approach to axial meson photon transition form factors: Probing the structure of χc1 (3872)

Abstract. We propose to study the structure of the enigmatic χc1(3872) axial vector meson through its γL*γ → χc1 (3872) transition form factor. We use our recently derived light-front wave function representation of the form factor for the lowest cc¯ Fock-state. We found that the reduced width of the state is well within the current experimental bound recently published by the Belle collaboration. This strongly suggests a crucial role of the cc¯ Fock-state in the photon-induced production. Our predictions for the Q2 dependence can be tested by future single tagged e+e− experiments, giving further insights into the short-distance structure of this meson.

Big data benchmarking: how do DFT methods across the rungs of Jacob's ladder perform for a dataset of 122k CCSD(T) total atomization energies?

Total atomization energies (TAEs) are a central quantity in density functional theory (DFT) benchmark studies. However, so far TAE databases obtained from experiment or high-level ab initio wavefunction theory included up to hundreds of TAEs. Here, we use the GDB-9 database of 133k CCSD(T) TAEs generated by Curtiss and co-workers [B. Narayanan, P. C. Redfern, R. S. Assary and L. A. Curtiss, Chem. Sci., 2019, 10, 7449] to evaluate the performance of 14 representative DFT methods across the rungs of Jacob's ladder (namely, PBE, BLYP, B97-D, M06-L, τ-HCTH, PBE0, B3LYP, B3PW91, ωB97X-D, τ-HCTHh, PW6B95, M06, M06-2X, and MN15). We first use the A25[PBE] diagnostic for nondynamical correlation to eliminate systems that potentially include significant multireference effects, for which the CCSD(T) TAEs might not be sufficiently reliable. The resulting database (denoted by GDB9-nonMR) includes 122k species. Of the considered functionals, B3LYP attains the best performance relative to the G4(MP2) reference TAEs, with a mean absolute deviation (MAD) of 4.09 kcal mol-1. This first-generation hybrid functional, in which the three mixing coefficients were fitted against a small set of TAEs, is one of the few functionals that are not systematically biased towards overestimating the G4(MP2) TAEs, as demonstrated by a mean-signed deviation (MSD) of 0.45 kcal mol-1. The relatively good performance of B3LYP is followed by the heavily parameterized M06-L meta-GGA functional, which attains a MAD of 6.24 kcal mol-1. The PW6B95, M06, M06-2X, and MN15 functionals tend to systematically overestimate the G4(MP2) TAEs and attain MADs ranging between 18.69 (M06) and 28.54 (MN15) kcal mol-1. However, PW6B95 and M06-2X exhibit particularly narrow error distributions. Thus, scaling their TAEs by an empirical scaling factor reduces their MADs to merely 3.38 (PW6B95) and 2.85 (M06-2X) kcal mol-1. Empirical dispersion corrections (e.g., D3 and D4) are attractive, and therefore, their inclusion worsens the performance of methods that systematically overestimate the TAEs.

Effect of Apical Ligands, Substituents and Oxidation States on the Electronic Structure of Co(III) Corrolates

AbstractCobalt(III) corroles are the most commonly studied types of metallocorroles, yet the details of their electronic structure, ground spin states and place of redox events are not always straightforward. Corroles are redox active, potentially non‐innocent ligands, and it has been found through various experimental and computational techniques, that the innocent or non‐innocent behavior is modulated by the apical ligands bound to the cobalt center. In this work, we aim to analyze the effect of corrole substituents and number and type of apical ligands on the electronic structure of cobalt corroles through density functional and wavefunction theories, and to determine the relative energies between closed‐ and open‐shell states. We further perform preliminary analyses on the place of electron abstraction upon oxidation and on the effect of the corrole and apical ligands on the cobalt ligand field splittings. We find that both ligand field and electron‐donating or withdrawing effects determine the relative energies of open‐shell and closed shell singlet states.

Quantum correlation functions through tensor network path integral.

Tensor networks have historically proven to be of great utility in providing compressed representations of wave functions that can be used for the calculation of eigenstates. Recently, it has been shown that a variety of these networks can be leveraged to make real time non-equilibrium simulations of dynamics involving the Feynman-Vernon influence functional more efficient. In this work, a tensor network is developed for non-perturbatively calculating the equilibrium correlation function for open quantum systems using the path integral methodology. These correlation functions are of fundamental importance in calculations of rates of reactions, simulations of response functions and susceptibilities, spectra of systems, etc. The influence of the solvent on the quantum system is incorporated through an influence functional, whose unconventional structure motivates the design of a new optimal matrix product-like operator that can be applied to the so-called path amplitude matrix product state. This complex-time tensor network path integral approach provides an exceptionally efficient representation of the path integral, enabling simulations for larger systems strongly interacting with baths and at lower temperatures out to longer time. The derivation, design, and implementation of this method are discussed along with a wide range of illustrations ranging from rate theory and symmetrized spin correlation functions to simulation of response of the Fenna-Matthews-Olson complex to light.

Why Nonheme Iron Halogenases Do Not Fluorinate C-H Bonds: A Computational Investigation.

Selective halogenation is necessary for a range of fine chemical applications, including the development of therapeutic drugs. While synthetic processes to achieve C-H halogenation require harsh conditions, enzymes such as nonheme iron halogenases carry out some types of C-H halogenation, i.e., chlorination or bromination, with ease, while others, i.e., fluorination, have never been observed in natural or engineered nonheme iron enzymes. Using density functional theory and correlated wave function theory, we investigate the differences in structural and energetic preferences of the smaller fluoride and the larger chloride or bromide intermediates throughout the catalytic cycle. Although we find that the energetics of rate-limiting hydrogen atom transfer are not strongly impacted by fluoride substitution, the higher barriers observed during the radical rebound reaction for fluoride relative to chloride and bromide contribute to the difficulty of C-H fluorination. We also investigate the possibility of isomerization playing a role in differences in reaction selectivity, and our calculations reveal crucial differences in terms of isomer energetics of the key ferryl intermediate between fluoride and chloride/bromide intermediates. While formation of monodentate isomers believed to be involved in selective catalysis is shown for chloride and bromide intermediates, we find that formation of the fluoride monodentate intermediate is not possible in our calculations, which lack additional stabilizing interactions with the greater protein environment. Furthermore, the shorter Fe-F bonds are found to increase isomerization reaction barriers, suggesting that incorporation of residues that form a halogen bond with F and elongate Fe-F bonds could make selective C-H fluorination possible in nonheme iron halogenases. Our work highlights the differences between the fluoride and chloride/bromide intermediates and suggests potential steps toward engineering nonheme iron halogenases to enable selective C-H fluorination.

Quasiparticle approach to collective quantum dielectric response

In current research, we use a generalized quantum multistream model to develop an effective quasiparticle theory for quantum many-body effects. The N-electron Schrödinger–Poisson stream model is reduced to a system of coupled differential equations with new wavefunction representation for collective quantum excitations in the many electron system. The current theory is then applied to the collective quantum statistical behavior of homogenous electron gas. Moreover, the generalized energy dispersion relation, which incorporates the quasiparticle band structure, is used to calculate the linear dielectric response of collective quantum excitations in the electron gas with arbitrary degree of degeneracy beyond many-body theories, limiting assumptions such as the independent electron and the random phase approximations. Important parameters of electron gas such as the dynamic structure factor, the loss function, the static charge screening, optical reflectivity, and the electronic stopping power are investigated as applications of current theory. The quasiparticle theory incorporates effects both due to single-electron excitations as well as the electrostatic interaction among electrons in a single picture. Existence of Van-Hove-like singularity at the plasmon wavenumber leads to distinct features of quasiparticle response to electromagnetic perturbations in the electron gas. It is shown that collective quantum excitations in high density electron gas below a given critical electron temperature are blocked due to existence of a large quasiparticle energy bandgap above the Fermi level. A new equation of states is given for the quasiparticle excitation in the electron gas, based on the transition probability of electrons to the quasiparticle level. It is found that, the screening potential of a static charge in quasiparticle model has an oscillatory Lennard–Jones-type attractive form.