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A combination of classical molecular dynamics (MM/MD) and quantum chemical calculations based on the density functional theory (DFT) was performed to describe conformational properties of diphenylethyne (DPE), methylated-DPE and poly para…

Using a linear combination of atomic orbitals approach, we report a systematic comparison of various Density Functional Theory (DFT) and hybrid exchange-correlation functionals for the prediction of the electronic and structural properties…

Ru and Rh are interesting cases for comparing equations of state (EOS), because most general purpose EOS are semi-empirical, relying heavily on shock data, and none has been reported for Ru. EOS were calculated for both elements using…

Equation of state (EOS) for bcc tungsten at 300 K (or 3000 K) up to 1000 GPa (or 300 GPa) was predicted for the first time by solving the partition function via a direct integral approach (DIA) with ab initio calculations of the atoms'…

A central issue in the theory of astrophysical compact objects and heavy ion reactions at intermediate and relativistic energies is the Nuclear Equation of State (EoS). On one hand, the large and expanding set of experimental and…

The equation of state (EoS) of strongly interacting matter at finite temperature and chemical potentials (baryon, charge, and strangeness) is a crucial input for hydrodynamic simulations of relativistic heavy-ion collisions. We construct a…

The development of machine learning sheds new light on the problem of statistical thermodynamics in multicomponent alloys. However, a data-driven approach to construct the effective Hamiltonian requires sufficiently large data sets, which…

Recent advances in X-ray free-electron laser diagnostics have enabled direct probing of the electronic structure under extreme pressures and temperatures, such as those encountered in stellar interiors and inertial confinement fusion…

Multipole moments are the first order responses of the energy to spatial derivatives of the electric field strength. The quality of density functional theory (DFT) prediction of molecular multipole moments thus characterizes errors in…

In order to test the Vibration-Transit (V-T) theory of liquid dynamics, ab initio density functional theory (DFT) calculations of thermodynamic properties of Na and Cu are performed and compared with experimental data. The calculations are…

The high-temperature and high-pressure equations of states (EOSs) of rhenium up to 3000 K and 900 GPa are predicted by a recently developed method in the framework of statistical ensemble theory with \textit{ab initio} computational…

The time-dependent density functional theory (TDDFT) has been broadly used to investigate the excited-state properties of various molecular systems. However, the current TDDFT heavily relies on outcomes from the corresponding ground-state…

The nuclear equation of state (EOS) is at the center of numerous theoretical and experimental efforts in nuclear physics. With advances in microscopic theories for nuclear interactions, the availability of experiments probing nuclear matter…

Constraining the nuclear matter equation of state (EOS) beyond saturation density is a central goal of nuclear physics and astrophysics. While the relativistic Brueckner-Hartree-Fock (RBHF) theory, an \textit{ab initio,} non-perturbative…

Within density-functional theory, perturbation theory~(PT) is the state-of-the-art formalism for assessing the response to homogeneous electric fields and the associated material properties, e.g., polarizabilities, dielectric constants, and…

We present a first-principles computational study of solid 4He at T=0K and pressures up to 160GPa. Our computational strategy consists in using van der Waals density functional theory (DFT-vdW) to describe the electronic degrees of freedom…

Density Functional Theory (DFT) has become a cornerstone in the modeling of metals. However, accurately simulating metals, particularly under extreme conditions, presents two significant challenges. First, simulating complex metallic…

We study the order-by-order expansion of the energy per particle of asymmetric nuclear matter up to twice saturation density in chiral effective field theory (EFT) within a Bayesian framework. For this, we develop a two-dimensional Gaussian…

The engineering of the optical response of materials is a paradigm that demands microscopic-level accuracy and reliable predictive theoretical tools. Here we compare and contrast the dispersive permittivity tensor, using both a low-energy…

Heterogenous reactions typically consist of multiple elementary steps and their rate coefficients are of fundamental importance in elucidating the mechanisms and micro-kinetics of these processes. Transition-state theory (TST) for…