Related papers: Coordination corrected ab initio formation enthalp…
A universal and self-consistent set of equations is developed utilizing the principle empirical parameters of Superconductivity which are the coherent condensation temperature, the Debye temperature, the coherent condensation energy gap at…
Non-equilibrium molecular dynamics (NEMD) techniques are widely used for investigating lattice thermal conductivity. Recently, machine learning force fields (MLFFs) have emerged as a promising approach to enhance the precision in NEMD…
We study a finite-time thermodynamic refrigeration cycle realized numerically in three-dimensional, weakly interacting Bose-Einstein condensates (BECs). The setup consists of three spatially separated condensates -- system, piston, and…
A model of low-temperature polar liquids is constructed that accounts for configurational heat capacity, entropy, and the effect of a strong electric field on the glass transition. The model is based on Pad{\'e}-truncated perturbation…
We are proposing a new computational thermochemistry protocol denoted W3 theory, as a successor to W1 and W2 theory proposed earlier [Martin and De Oliveira, J. Chem. Phys. 111, 1843 (1999)]. The new method is both more accurate overall…
We have performed a thorough computational study to assess the accuracy of density functional theory (DFT) methods in describing the interactions of CO2 with model alkali-earth-metal (AEM, Ca and Li) decorated carbon structures, namely…
An ab initio approach formulated under an entropy-inspired repartitioning of the electronic Hamiltonian is presented. This ansatz produces orbital eigenvalues each shifted by entropic contributions expressed as subsets of scaled pair…
Density functional theory(DFT) and Hartree-Fock(HF) calculations are reported for the family of transition metal fluorides $\mbox{ScF}_3$, $\mbox{TiF}_4$, $\mbox{VF}_5$, and $\mbox{CrF}_6$. Both HF and the local-density-aproximation (LDA)…
In this paper, we propose a robust and efficient numerical method to compute the dynamics of the rotating two-component dipolar Bose-Einstein condensates (BEC). Using the rotating Lagrangian coordinates transform \cite{BMTZ2013}, we…
Based on specific heat (C_m) and entropy evaluation, different magnetic phase diagrams of Ce compounds can be recognized: I) with the entropy of the ordered phase (S_MO) decreasing with their order temperature (T_ord): S_MO => 0 as T_ord =>…
A two-dimensional (2D) assembly of noninteracting, temperature-dependent, composite-boson Cooper pairs (CPs) in chemical and thermal equilibrium with unpaired fermions is examined in a binary boson-fermion statistical model as the…
The study of isolated defects in solids is a natural target for classical or quantum embedding methods that treat the defect at a high level of theory and the rest of the solid at a lower level of theory. Here, in the context of…
Buildings rarely perform as designed/simulated and and there are numerous tangible benefits if this gap is reconciled. A new scientific yet pragmatic methodology - called Enhanced Parameter Estimation (EPE) - is proposed that allows…
Boosted by the relentless increase of available computational resources, high-throughput calculations based on first principles methods have become a powerful tool to screen a huge range of materials. The backbone of these studies are…
We show that a newly proposed Shannon-like entropic measure of shape complexity applicable to spatially-localized or periodic mathematical functions known as configurational entropy (CE) can be used as a predictor of spontaneous decay rates…
In a recent Letter [T.~Dornheim \textit{et al.}, Phys. Rev. Lett. \textbf{117}, 156403 (2016)], we presented the first \textit{ab initio} quantum Monte-Carlo (QMC) results of the warm dense electron gas in the thermodynamic limit. However,…
A two-dimensional (2D) assembly of noninteracting, temperature-dependent, composite-boson Cooper pairs (CPs) in chemical and thermal equilibrium with unpaired fermions is examined in a binary boson-fermion statistical model as the…
We study a Bose-Einstein condensate (BEC) of a dilute gas with dipolar interactions, at finite temperature, using the Hartree-Fock-Bogoliubov (HFB) theory within the Popov approximation. An additional approximation involving the dipolar…
We advance a covariant construction for the holographic odd entanglement entropy (OEE) of time dependent bipartite states in CFT$_2$s dual to bulk AdS$_3$ geometries. In this context we obtain the OEE for bipartite states in zero, finite…
We present an implementation of the adaptively compressed exchange (ACE) operator in the LAPW formalism. ACE is a low-rank representation of the Fock exchange that avoids any loss of precision for the total energy. Our study shows that this…