Track topics on Twitter Track topics that are important to you
A stochastic minimization method for a real-space wavefunction, Ψ(r,r...r), constrained to a chosen density, ρ(r), is developed. It enables the explicit calculation of the Levy constrained search F[ρ]=min <Ψ|T+V|Ψ>, that gives the exact functional of density functional theory. This general method is illustrated in the evaluation of F[ρ] for densities in one dimension with a soft-Coulomb interaction. Additionally, procedures are given to determine the first and second functional derivatives δF/δρ(r) and δF/δρ(r)δρ(r'). For a chosen external potential, v(r), the functional and its derivatives are used in minimizations over densities to give the exact energy, E, without needing to solve the Schrödinger equation.
This article was published in the following journal.
Name: The journal of physical chemistry letters
Historical methods of functional development in density functional theory have often been guided by analytic conditions that constrain the exact functional one is trying to approximate. Recently, mach...
We present a kinetic-energy density-functional theory and the corresponding kinetic-energy Kohn-Sham (keKS) scheme on a lattice and show that by including more observables explicitly in a density-func...
Density functional theory within the Kohn-Sham density functional theory (KS-DFT) ansatz has been implemented into our bubbles and cube real-space molecular electronic structure framework, where funct...
In this work, we compare the results obtained with 89 computational methods for predicting non-covalent bond lengths in weakly bound complexes. Evaluations for the performance in non-covalent interact...
CeO2 based materials are very attractive as catalytic component for industrial processes and environment friendly technologies, therefore, a reliable and computationally affordable theoretical descrip...
While performing a primary TKA in consecutive patients, a constrained insert may be necessary when adequate stability and soft tissue balance are not obtained. In this retrospective study,...
This study aims to describe in depth the CNS, CNS HIV reservoir and CNS viral rebound in consenting SEARCH 019 subjects prior to, during and after the SEARCH 019 study intervention (VHM + ...
The SCCOR Minorities study will recruit minority participants from the COPDGene cohort, in whom the University of Pittsburgh has already obtained baseline and five year data, in order to e...
There are large differences in knowledge between patients and healthcare providers (i.e. physicians, physician assistants and nurse practitioners), and there is a strong interest on the pa...
The Rapid Study: Randomized Phase II Study To Expedite Allogeneic Transplant With Immediate Haploidentical Plus Unrelated Cord Donor Search Versus Matched Unrelated Donor Search For AML And High-Risk MDS Patients
The study seeks to compare time from formal search to hematopoietic cell transplantation (HCT) for patients 18 years and older, randomized between haplo-cord search and matched unrelated d...
Separation of particles according to density by employing a gradient of varying densities. At equilibrium each particle settles in the gradient at a point equal to its density. (McGraw-Hill Dictionary of Scientific and Technical Terms, 4th ed)
The amount of mineral per square centimeter of BONE. This is the definition used in clinical practice. Actual bone density would be expressed in grams per milliliter. It is most frequently measured by X-RAY ABSORPTIOMETRY or TOMOGRAPHY, X RAY COMPUTED. Bone density is an important predictor for OSTEOPOROSIS.
Conditions with abnormally low levels of LIPOPROTEINS in the blood. This may involve any of the lipoprotein subclasses, including ALPHA-LIPOPROTEINS (high-density lipoproteins); BETA-LIPOPROTEINS (low-density lipoproteins); and PREBETA-LIPOPROTEINS (very-low-density lipoproteins).
A 6.6-kDa protein component of VERY-LOW-DENSITY LIPOPROTEINS; INTERMEDIATE-DENSITY LIPOPROTEINS; and HIGH-DENSITY LIPOPROTEINS. Apo C-I displaces APO E from lipoproteins, modulate their binding to receptors (RECEPTORS, LDL), and thereby decrease their clearance from plasma. Elevated Apo C-I levels are associated with HYPERLIPOPROTEINEMIA and ATHEROSCLEROSIS.
Cholesterol which is contained in or bound to very low density lipoproteins (VLDL). High circulating levels of VLDL cholesterol are found in HYPERLIPOPROTEINEMIA TYPE IIB. The cholesterol on the VLDL is eventually delivered by LOW-DENSITY LIPOPROTEINS to the tissues after the catabolism of VLDL to INTERMEDIATE-DENSITY LIPOPROTEINS, then to LDL.