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We develop an energy density matrix that parallels the one-body reduced density matrix (1RDM) for many-body quantum systems. Just as the density matrix gives access to the number density and occupation numbers, the energy density matrix…
We use the density functional method to examine the properties of the nonuniform (two-phase) fluid of two-level atoms, a part of which is excited. Basing on the analysis of the equation of state of a gas of two-level atoms, a part of which…
Quantum-mechanical methods are widely used for understanding molecular interactions throughout biology, chemistry, and materials science. Quantum diffusion Monte Carlo (DMC) and coupled cluster with single, double, and perturbative triple…
Linear-response quantum electrodynamical density functional theory (QEDFT) enables the description of molecular spectra under strong coupling to quantized photonic modes, such as those in optical cavities. Recently, this approach was…
We develop the theory describing the quantum coupled dynamics of the center-of-mass motion of a nanoparticle and an ensemble of ions co-trapped in a dual-frequency linear Paul trap. We first derive analytical expressions for the motional…
The Quark--Meson--Coupling (QMC) model self-consistently relates the dynamics of the internal quark structure of a hadron to the relativistic mean fields arising in nuclear matter. It offers a natural explanation to some open questions in…
The exchange and correlation $E_{xc}$ of strongly correlated electrons in 2D layers of finite width are studied as a function of the density parameter $r_s$, spin-polarization $\zeta$ and the temperature $T$. We explicitly treat…
The double ionization potential (DIP) equation-of-motion (EOM) coupled-cluster (CC) method with 4-hole--2-particle (4$h$-2$p$) excitations on top of the CC with singles, doubles, and triples calculation, abbreviated as…
Standard approximations for the exchange-correlation (XC) functional in Kohn-Sham density functional theory (KS-DFT) typically lead to unacceptably large errors when applied to strongly-correlated electronic systems. Partition-DFT (PDFT) is…
A system of N two-level atoms cooperatively interacting with a photonic field can be described as a single giant atom coupled to the field with interaction strength ~N^0.5. This enhancement, known as Dicke cooperativity in quantum optics,…
In the author's previous works, it is derived from the Dirac equation that particles can have negative kinetic energy (NKE) solutions, and they should be treated on an equal footing as the positive kinetic energy (PKE) solutions. More than…
A combination of Density Functional Theory and the Dynamical Mean Field theory (DMFT) is used to calculate the magnetic susceptibility, heat capacity, and the temperature dependence of the valence band photoemission spectra. The…
A classical density functional theory (cDFT) based on the PC-SAFT equation of state is proposed for the calculation of adsorption equilibria of pure substances and their mixtures in covalent organic frameworks (COFs). Adsorption isotherms…
Quantum Monte Carlo (QMC) methods such as Variational Monte Carlo, Diffusion Monte Carlo or Path Integral Monte Carlo are the most accurate and general methods for computing total electronic energies. We will review methods we have…
A low pressure discharge sustained in molecular hydrogen with help of the electron cyclotron resonance heating at a frequency of 2.45 GHz is simulated using a fully electromagnetic implicit charge- and energy-conserving…
Background: An accurate description of nuclear pairing gaps is extremely important for understanding static and dynamic properties of the inner crusts of neutron stars and to explain their cooling process. Purpose: We plan to study the…
We report a new Quantum Mechanical/Molecular Dynamics (QM/MD) simulation loop to model the coupling between the electron and atom dynamics in solid/liquid interfacial systems. The method can describe simultaneously both the quantum…
The classical nucleation theory (CNT) and its modified versions provide a convenient framework for describing the nucleation process under the capillary approximation. However, these models often predict nucleation rates that depart…
We investigate the accuracy and efficiency of the semiclassical Frozen Gaussian method in describing electron dynamics in real time. Model systems of two soft-Coulomb-interacting electrons are used to study correlated dynamics under…
We use the Schwinger-Dyson equations in the presence of a thermal bath, in order to study chiral symmetry breaking in a system of massless Dirac fermions interacting through pseudo quantum electrodynamics (PQED3), in (2+1) dimensions. We…