Two definitions of the hopping time in a confined fluid of finite particles.

We consider a fluid of hard disks diffusing in a flat long narrow channel of width approaching from above the doubled diameter of the disks. In this limit, the disks can pass their neighbors only rarely, in a mean hopping time growing to infinity, so the disks start by diffusing anomalously. We study the hopping time, which is the crucial parameter of the theory describing the subsequent transition to normal diffusion. We show that two different definitions of this quantity, based either on the mean first passage time calculated from solution of the Fick-Jacobs equation, or coming from transition state theory, are incompatible. They have different physical interpretation and also, they give different dependencies of the hopping time on the width of the channel.

Approximations of the generalized Fick-Jacobs equation.

We analyze the generalized Fick-Jacobs equation, obtained by a rigorous mapping of the diffusion equation in a quasi-one-dimensional (quasi-1D) (narrow 2D or 3D) channel with varying cross section A(x) onto the longitudinal coordinate x . We show that for constructing approximations and understanding their applicability in practice, it is crucial to study the 2D (3D) density inside the channel in the regime of stationary flow. We present algorithms enabling us to derive approximate formulas for the effective diffusion coefficient involving derivatives of A(x) higher than A'(x) and give examples for 2D channels. Effects of the boundary conditions at the ends of a finite channel and the case of nonsmooth A(x) are also discussed.

Retention of antigen on follicular dendritic cells and B lymphocytes through complement-mediated multivalent ligand-receptor interactions: theory and application to HIV treatment.

In HIV-infected patients, large quantities of HIV are associated with follicular dendritic cells (FDCs) in lymphoid tissue. During antiretroviral therapy, most of this virus disappears after six months of treatment, suggesting that FDC-associated virus has little influence on the eventual outcome of long-term therapy. However, a recent theoretical study using a stochastic model for the interaction of HIV with FDCs indicated that some virus may be retained on FDCs for years, where it can potentially reignite infection if treatment is interrupted. In that study, an approximate expression was used to estimate the time an individual virion remains on FDCs during therapy. Here, we determine the conditions under which this approximation is valid, and we develop expressions for the time a virion spends in any bound state and for the effect of rebinding on retention. We find that rebinding, which is influenced by diffusion, may play a major role in retention of HIV on FDCs. We also consider the possibility that HIV is retained on B cells during therapy, which like FDCs also interact with HIV. We find that virus associated with B cells is unlikely to persist during therapy.

Mapping of diffusion in a channel with soft walls.

We study diffusion of pointlike particles biased toward the x axis by a quadratic potential U(x,y)=κ(x)y². This system mimics a channel with soft walls of some varying (effective) cross section A(x), depending on the stiffness κ(x). We show that diffusion in this geometry can also be mapped rigorously onto the longitudinal coordinate x by a procedure known for channels with hard walls [P. Kalinay and J. K. Percus, Phys. Rev. E 74, 041203 (2006)]; i.e., we arrive at a one-dimensional evolution equation of the Fick-Jacobs type. On the other hand, the calculation presented serves as a prototype for mapping of the Smoluchowski equation with a wide class of potentials U(x,y) varying in both the longitudinal as well as the transverse directions, which is necessary for understanding, e.g., stochastic resonance.

Mapping of diffusion in a channel with abrupt change of diameter.

Mapping of the diffusion equation in a channel of varying cross section onto the longitudinal coordinate is already a well studied procedure for a slowly changing radius. We examine here the mapping of diffusion in a channel with abrupt change of diameter. In two dimensions, our considerations are based on solution of the exactly solvable geometry with abruptly doubled width at x=0. We verify the surmise of Berezhkovskii [J. Chem. Phys. 131, 224110 (2009)] that one-dimensional diffusion behaves as free in such channels everywhere except at the point of change, which looks like a local trap for the particles. Applying the method of "sewing" of solutions, we show that this picture is valid also for three-dimensional symmetric channels.

Variational calculation of second-order reduced density matrices by strong N-representability conditions and an accurate semidefinite programming solver.

The reduced density matrix (RDM) method, which is a variational calculation based on the second-order reduced density matrix, is applied to the ground state energies and the dipole moments for 57 different states of atoms, molecules, and to the ground state energies and the elements of 2-RDM for the Hubbard model. We explore the well-known N-representability conditions (P, Q, and G) together with the more recent and much stronger T1 and T2(') conditions. T2(') condition was recently rederived and it implies T2 condition. Using these N-representability conditions, we can usually calculate correlation energies in percentage ranging from 100% to 101%, whose accuracy is similar to CCSD(T) and even better for high spin states or anion systems where CCSD(T) fails. Highly accurate calculations are carried out by handling equality constraints and/or developing multiple precision arithmetic in the semidefinite programming (SDP) solver. Results show that handling equality constraints correctly improves the accuracy from 0.1 to 0.6 mhartree. Additionally, improvements by replacing T2 condition with T2(') condition are typically of 0.1-0.5 mhartree. The newly developed multiple precision arithmetic version of SDP solver calculates extraordinary accurate energies for the one dimensional Hubbard model and Be atom. It gives at least 16 significant digits for energies, where double precision calculations gives only two to eight digits. It also provides physically meaningful results for the Hubbard model in the high correlation limit.

Simple Hamiltonians which exhibit drastic failures by variational determination of the two-particle reduced density matrix with some well known N-representability conditions.

Calculations on small molecular systems indicate that the variational approach employing the two-particle reduced density matrix (2-RDM) as the basic unknown and applying the P, Q, G, T1, and T2 representability conditions provides an accuracy that is competitive with the best standard ab initio methods of quantum chemistry. However, in this paper we consider a simple class of Hamiltonians for which an exact ground state wave function can be written as a single Slater determinant and yet the same 2-RDM approach gives a drastically nonrepresentable result. This shows the need for stronger representability conditions than the mentioned ones.

Small population effects in stochastic population dynamics.

The discreteness of units of small populations can produce large fluctuations from a classical continuous representation, especially when null populations play a crucial role. These belong to what are here referred to as emergent and evanescent species. A few model biological systems are introduced in which this is the case, as well as a toy model that suggests a path to avoid the associated mathematical complexities. The corresponding division into null and non-null population sectors is carried out to leading order for the model systems, with promising results.

Size-asymmetric primitive model at low temperature: description of ion pairing and location of the critical point.

We argue that Bjerrum's approach to ion pairing is inappropriate for the size-asymmetric primitive model in the neighborhood of its critical point, and propose a new approach based on the Stillinger-Lovett pairing procedure. The new approach recursively scales up the ion size until linear approximations are suitable for analyzing such a model. To locate the critical point, a residual van der Waals interaction between pairs is added, with an energy cutoff adjusted to match the critical temperature of the restricted primitive model. The locations and downward trends of T(c) and rho(c) with asymmetry are found to compare favorably with simulations.

Duration of an intermittent episode of viremia.

HIV-1 infected patients after being treated with potent combinations of antiretroviral drugs for 2-6 months typically reach a state in which virus can no longer be detected within their blood. These patients with undetectable virus occasionally have viral load measurements that are above the limit of detection of current assays. Such measurements are called blips. Here we examine the possibility that such blips represent infrequent measurements taken during a period of time in which there is a transient elevation of virus in the patient's blood, i.e., a so-called transient episode of viremia. By analyzing time series of blips from a large number of patients, we conclude that transient episodes of viremia exist and that on average they extend for a period of about 3 weeks.

The reduced density matrix method for electronic structure calculations and the role of three-index representability conditions.

The variational approach for electronic structure based on the two-body reduced density matrix is studied, incorporating two representability conditions beyond the previously used P, Q, and G conditions. The additional conditions (called T1 and T2 here) are implicit in the work of Erdahl [Int. J. Quantum Chem. 13, 697 (1978)] and extend the well-known three-index diagonal conditions also known as the Weinhold-Wilson inequalities. The resulting optimization problem is a semidefinite program, a convex optimization problem for which computational methods have greatly advanced during the past decade. Formulating the reduced density matrix computation using the standard dual formulation of semidefinite programming, as opposed to the primal one, results in substantial computational savings and makes it possible to study larger systems than was done previously. Calculations of the ground state energy and the dipole moment are reported for 47 different systems, in each case using an STO-6G basis set and comparing with Hartree-Fock, singly and doubly substituted configuration interaction, Brueckner doubles (with triples), coupled cluster singles and doubles with perturbational treatment of triples, and full configuration interaction calculations. It is found that the use of the T1 and T2 conditions gives a significant improvement over just the P, Q, and G conditions, and provides in all cases that we have studied more accurate results than the other mentioned approximations.

The distribution of viral blips observed in HIV-1 infected patients treated with combination antiretroviral therapy.

Human immunodeficiency virus type 1 (HIV-1) infected patients treated with combination antiretroviral therapy frequently have the level of HIV-1 RNA detectable in plasma driven below the lower limit of detection of current assays, 50 copies ml(-1). Patients may continue to exhibit viral loads (VLs) below the assay limit for years, yet on some occasions the VL may be above the limit of detection. Whether these 'blips' in VL are simply assay errors or are indicative of intermittent episodes of increased viral replication is of great clinical concern. By analyzing the occurrence of viral blips in 123 treated HIV-infected patients, we show that patients do not share a common probability distribution of blip amplitude and thus reject the hypothesis that blips are solely due to assay variation.