相关论文: Coordination corrected ab initio formation enthalp…

We investigate the convergence of coupled-cluster correlation energies and related quantities with respect to the employed basis set size for the uniform electron gas to gain a better understanding of the basis set incompleteness error. To…

Recently, the progression toward more exact density functional theory has been questioned, implying a need for more formal ways to systematically measure progress, i.e. a path. Here I use the Hohenberg-Kohn theorems and the definition of…

The electronic orders appearing in condensed matter systems are originating from the precise arrangement of atoms constituting the crystal as well as their nature. This teneous relationship can lead to highly different phases in condensed…

By using a correlated many body method and using the realistic van der Waals potential we study several statistical measures like the specific heat, transition temperature and the condensate fraction of the interacting Bose gas trapped in…

Modern advances in generating ultrabright electron beams have unlocked unprecedented experimental advances based on synchrotron radiation. Current challenges lie in improving the quality of electron sources with novel photocathode materials…

Density functional theory is routinely applied to predict crystal structures. The most common exchange-correlation functionals used to this end are the Perdew-Burke-Ernzerhof (PBE) approximation and its variant PBEsol. We investigate the…

Warm dense matter is a highly active research area both at the frontier and interface of material science and plasma physics. We assess the performance of commonly used exchange-correlation (XC) approximation (LDA, PBE, PBEsol, and AM05) in…

The preparation of BaCeO3 doped by yttrium and indium oxides (BaCe0.6Y0.3In0.1O2.8) has been performed by solid-state reaction from BaCO3, CeO2, Y2O3, In2O3. The compound BaCe0.6Y0.3In0.1O2.8 has been synthesized for the first time. The…

In this work, accurate calculations of standard enthalpies of formation of chlorine fluorides (ClF$_n$, n=1--7; Cl$_2$F and Cl$_3$F$_2$) were performed through the isodesmic reactions scheme. It is argued that, for many chlorine fluorides,…

The limited availability of accurate experimental data in wide ranges of pressure, temperature, and composition is the main constraining factor for the proper development and assessment of thermodynamic models and equations of state. In the…

Calculating sublimation enthalpies of molecular crystal polymorphs is relevant to a wide range of technological applications. However, predicting these quantities at first-principles accuracy -- even with the aid of machine learning…

Without the use of any empirical fitting to experimental or high-level ab initio data, we present a double-hybrid density functional approximation for the exchange-correlation energy, combining the exact Hartree-Fock exchange and…

We use holographic techniques to calculate the first thermal correction to the entanglement entropy of a cap-like region of a CFT defined on a sphere, successfully reproducing the field theory result. Since this is an order-one correction…

The uniform electron gas (UEG) at finite temperature is of key relevance for many applications in the warm dense matter regime, e.g. dense plasmas and laser excited solids. Also, the quality of density functional theory calculations…

We have developed and implemented a self-consistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical LCAO basis set, which includes multiple-zeta and polarization orbitals. Exchange and…

We propose a way to improve energy density functionals (EDFs) in the density functional theory based on the combination of the inverse Kohn--Sham method and the density functional perturbation theory. Difference between the known EDF and…

We present the first application to real molecular systems of the recently proposed linear-response theory for the density-based basis-set correction method [J. Chem. Phys. 158, 234107 (2023)]. We apply this approach to accelerate the…

We develop theory for a flattened dipolar Bose-Einstein condensate (BEC) produced by harmonic confinement along one direction. The role of both short-ranged contact interactions and long-ranged dipole-dipole interactions (DDIs) is…

Using a series of increasingly refined wavefunction methods able to tackle electronic excited states, namely ADC(2), CC2, CCSD, CCSDR(3) and CC3, we investigate the interplay between geometries and 0-0 energies. We show that, due to a…

It has been well established that nitrogen coordinated transition metal, TM-N$_{4}$-C (TM$=$Fe and Co) moieties, are responsible for the higher catalytic activity for the electrochemical oxygen reduction reaction. However, the results…