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The intrinsic nuclear shapes deviating from a sphere not only manifest themselves in nuclear collective states but also play important roles in determining nuclear potential energy surfaces (PES's) and fission barriers. In order to describe…
We study the influence of thermal fluctuations in the phase diagram of a recently introduced two-dimensional phase field crystal model with an external pinning potential. The model provides a continuum description of pinned lattice systems…
Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes…
The phase-field method is reviewed from the general perspective of converting a free boundary problem into a set of coupled partial differential equations. Its main advantage is that it avoids front tracking by using phase fields to locate…
Multi-principal-element alloys, including high-entropy alloys, experience segregation or partially-ordering as they are cooled to lower temperatures. For Ti$_{0.25}$CrFeNiAl$_{x}$, experiments suggest a partially-ordered B2 phase, whereas…
As phase-field modeling (PFM) is booming across various disciplines and has been proven fitted for numerically modeling interfacial problems, we aim at taking a step back to revisit its fundamental validity, in the light of non-equilibrium…
Density-corrected density functional theory (DC-DFT) is enjoying substantial success in improving semilocal DFT calculations in a wide variety of chemical problems. This paper provides the formal theoretical framework and assumptions for…
We present an extension of the density-functional theory (DFT) formalism for lattice gases to systems with internal degrees of freedom. In order to test approximations commonly used in DFT approaches, we investigate the statics and dynamics…
A density functional theory (DFT) that accounts for van der Waals (vdW) interactions in condensed matter, materials physics, chemistry, and biology is reviewed. The insights that led to the construction of the Rutgers-Chalmers van der Waals…
We compare results of the exact field theory of phase separation in two dimensions with Monte Carlo simulations for the $q$-state Potts model with boundary conditions producing an interfacial region separating two pure phases. We confirm in…
Diamond defects are among the most promising qubits. Modelling their properties through accurate quantum mechanical simulations can further their development into robust units of information. We use the recently developed capped density…
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…
The thermodynamic approach to density functional theory (DFT) is used to derive a versatile theoretical framework for the treatment of finite-temperature (and in the limit, zero temperature) Bose-Einstein condensates (BECs). The simplest…
The thermodynamics of point defects is crucial for determining the functional properties of materials. Defect stability is typically assessed using grand-canonical defect formation energy, which requires deducing the equilibrium chemical…
Multi-dimensional constrained covariant density functional theories were developed recently. In these theories, all shape degrees of freedom \beta_{\lambda\mu} deformations with even \mu are allowed, e.g., \beta_{20}, \beta_{22},…
We study the density of states method to explore the phase diagram of the chiral transition on the tempeature and quark chemical potential plane. Four quark flavours are used in the analysis. Though the method is quite expensive small…
Phase fractions, compositions and energies of the stable phases as a function of macroscopic composition, temperature, and pressure (X-T-P) are the principle correlations needed for the design of new materials and improvement of existing…
We show that one can employ well-established numerical continuation methods to efficiently calculate the phase diagram for thermodynamic systems. In particular, this involves the determination of lines of phase coexistence related to first…
Surface energies of metal-based systems are important for determining the Wulff-constructed shapes of metal nanoparticles and understanding the stability. We have developed a coordination number-based model to predict the total energy of…
In this chapter, we describe three related studies of the universal physics of two-component unitary Fermi gases with resonant short-ranged interactions. First we discuss an ab initio auxiliary field quantum Monte Carlo technique for…