Rigorous Progress in Coarse-Graining.

Low-resolution coarse-grained (CG) models provide remarkable computational and conceptual advantages for simulating soft materials. In principle, bottom-up CG models can reproduce all structural and thermodynamic properties of atomically detailed models that can be observed at the resolution of the CG model. This review discusses recent progress in developing theory and computational methods for achieving this promise. We first briefly review variational approaches for parameterizing interaction potentials and their relationship to machine learning methods. We then discuss recent approaches for simultaneously improving both the transferability and thermodynamic properties of bottom-up models by rigorously addressing the density and temperature dependence of these potentials. We also briefly discuss exciting progress in modeling high-resolution observables with low-resolution CG models. More generally, we highlight the essential role of the bottom-up framework not only for fundamentally understanding the limitations of prior CG models but also for developing robust computational methods that resolve these limitations in practice.

How does reading (dis)locate space? Reading "The Call of the Woods" ("La voix du bois") by Pierre Bergounioux.

On the threshold between loss and its representation: masochism as a defence against the risk of depression. This article explores defensive modes of masochism based through the case study of Sarah, a 25-year-old patient who is regularly followed in psychoanalytical therapy. I will postulate the idea that fetishization of moral masochism should be seen from the perspective of melancholic processes. Drawing on several moments of her therapy, I will illustrate how the primitive idealization of the introjected and denigrated object in the melancholic process lays the conditions for a decisive moral masochism, and whose unconscious idealization defends against depressive breakdown.

Encapsulated body engrams and somatic narration - Integrating body memory into psychoanalytic technique.

Beginning with the observation that a good integration of soma and psyche is often missing in our work with severely disturbed analysands, two concepts are discussed that focus constellations of bodily encoded unconscious material, which needs a specific form of working-through. The concept of encapsulated body engrams referring to defence structures revolving around the inhibition or disorganization of an affective bodily impulse is outlined. The imbalance arising this way is perceived as a foreign body within the body-self. These engrams are repetitive and are not susceptible to symbolic transformation. Parallels between the encapsulated body engram, the autistic objects (Tustin, F. 1980. "Autistic Objects." International Review of Psycho-Analysis 27: 27-39) and Freud's theory of inhibition (Freud, S. 1926. "Inhibitions, Symptoms and Anxiety." SE 20: 77-175) are discussed. To unblock encapsulated engrams, body feelings emerging in the chain of associations are understood as attempts to communicate. In a process called somatic narration these perceptions are contextualized with other bodily sensations. The working-through of this material in transference and countertransference is described in the light of Lombardi's concepts (Lombardi, R. 2017. Body- Mind Dissociation in Psychoanalysis - Development after Bion. New York: Routledge). Two case reports precede the theoretical discussion.

From the unrepresentable to the intersubjective: the case of a high-functioning autistic adolescent.

This paper presents the case of a patient on the autistic spectrum (ASD) and proposes a theoretical and technical model which seeks to illustrate the characteristics of the relational and intersubjective perspective in psychoanalysis. Along a complementary axis this perspective combines the knowledge which psychoanalytic research, starting from Kanner and Asperger, has developed through the studies by among others Tustin and Meltzer. The model is conceived from the vertex of a psychoanalysis which seeks to deal with disorganized and unrepresentable states of mind. Important is the personality of the analyst, who must be prepared to experience nothingness, meaninglessness and the chaos of a contiguous-autistic (CA) position. We can then consider a wider oscillation in the field in addition to PS↔D, namely CA↔PS↔D. Disorganized states of mind exist that result from a cumulative trauma which occured very early on, during the pre-natal or at least pre-verbal and pre-representational stages of psychic development.Such states then become the effect of a basic deficit that the analytic field can oneirically transform into trauma which, through reciprocity, micro-attunements, the encounter with the analyst's negative capability and rêverie, can then evolve into a traumatic experience which can finally be subjected to symbolic alphabetization.

Quantum crystallography: A perspective.

Extraction of the complete quantum mechanics from X-ray scattering data is the ultimate goal of quantum crystallography. This article delivers a perspective for that possibility. It is desirable to have a method for the conversion of X-ray diffraction data into an electron density that reflects the antisymmetry of an N-electron wave function. A formalism for this was developed early on for the determination of a constrained idempotent one-body density matrix. The formalism ensures pure-state N-representability in the single determinant sense. Applications to crystals show that quantum mechanical density matrices of large molecules can be extracted from X-ray scattering data by implementing a fragmentation method termed the kernel energy method (KEM). It is shown how KEM can be used within the context of quantum crystallography to derive quantum mechanical properties of biological molecules (with low data-to-parameters ratio). © 2017 Wiley Periodicals, Inc.

Single determinant N-representability and the kernel energy method applied to water clusters.

The Kernel energy method (KEM) is a quantum chemical calculation method that has been shown to provide accurate energies for large molecules. KEM performs calculations on subsets of a molecule (called kernels) and so the computational difficulty of KEM calculations scales more softly than full molecule methods. Although KEM provides accurate energies those energies are not required to satisfy the variational theorem. In this article, KEM is extended to provide a full molecule single-determinant N-representable one-body density matrix. A kernel expansion for the one-body density matrix analogous to the kernel expansion for energy is defined. This matrix is converted to a normalized projector by an algorithm due to Clinton. The resulting single-determinant N-representable density matrix maps to a quantum mechanically valid wavefunction which satisfies the variational theorem. The process is demonstrated on clusters of three to twenty water molecules. The resulting energies are more accurate than the straightforward KEM energy results and all violations of the variational theorem are resolved. The N-representability studied in this article is applicable to the study of quantum crystallography. © 2017 Wiley Periodicals, Inc.

Infinite-body optimal transport with Coulomb cost.

We introduce and analyze symmetric infinite-body optimal transport (OT) problems with cost function of pair potential form. We show that for a natural class of such costs, the optimizer is given by the independent product measure all of whose factors are given by the one-body marginal. This is in striking contrast to standard finite-body OT problems, in which the optimizers are typically highly correlated, as well as to infinite-body OT problems with Gangbo-Swiech cost. Moreover, by adapting a construction from the study of exchangeable processes in probability theory, we prove that the corresponding N -body OT problem is well approximated by the infinite-body problem. To our class belongs the Coulomb cost which arises in many-electron quantum mechanics. The optimal cost of the Coulombic N-body OT problem as a function of the one-body marginal density is known in the physics and quantum chemistry literature under the name SCE functional, and arises naturally as the semiclassical limit of the celebrated Hohenberg-Kohn functional. Our results imply that in the inhomogeneous high-density limit (i.e. N → ∞ with arbitrary fixed inhomogeneity profile ρ / N ), the SCE functional converges to the mean field functional. We also present reformulations of the infinite-body and N-body OT problems as two-body OT problems with representability constraints.

The first interview: Anxieties and research on initiating psychoanalysis.

A qualitative clinical study of preliminary interviews by the Working Party on Initiating Psychoanalysis (WPIP) of the European Psychoanalytic Federation suggests that the unconscious dynamics in first interviews are extraordinarily powerful and that they give rise to deep unconscious anxieties in both patient and analyst, with the corresponding defences against them. Furthermore, the group dynamics observed in the clinical workshops and in the research team doing the study suggest that both the anxieties and the defences are conveyed to these groups in the form of unelaborated 'session residues' provoking renewed anxieties and defences in them. These findings contribute to our understanding of what goes on in first interviews, but also raise interesting questions about the psychoanalytic research process in psychoanalysis and how confrontation with the unknown is dealt with in that context. Rather than as a means to avoid anxiety, method in clinical research can be seen as a way to help the research group to contain its reactions and to tolerate them until the group finds its way to further elaboration. These points are illustrated with a clinical case drawn from the study.

Intersubjectivity and the creation of meaning in the analytic process.

By means of a clinical illustration, the author describes how the intersubjective exchanges involved in an analytic process facilitate the representation of affects and memories which have been buried in the unconscious or indeed have never been available to consciousness. As a result of projective identificatory processes in the analytic relationship, in this example the analyst falls into a situation of helplessness which connects with his own traumatic experiences. Then he gets into a formal regression of the ego and responds with a so-to-speak hallucinatory reaction-an internal image which enables him to keep the analytic process on track and, later on, to construct an early traumatic experience of the analysand.

From switch-words to stitch-words.

During the course of treatment with some patients a word or phrase reappears that functions to connect layers of fantasies and to identify a history of conflicts and defenses. These stitch-words are compared to the switch-words proposed by Freud as points of condensation in dreams, as well as to other forms of idiolectic evidence (e.g. metaphors) that inform therapeutic listening. Stitch-words expand on Freud's concept by taking into account syntactic aspects of language that function to hold together layers of unconscious fantasies. A description of the grammatical type of words (syncategorematic) best suited to function as stitch-words is presented and illustrated by their use in two clinical examples ('normal', 'fair'). The therapeutic value of listening to, as well as through, the surface of patients' language is discussed.

A mosca-morta reviveu. La mosquita muerta revivió

Este trabalho está centrado em torno das produções psíquicas específicas que podem surgir na mente do analista. Inicia-se a partir do encontro inicial, onde já se constitui o embrião dos futuros movimentos transferenciais/contratransferenciais. Estas produções psíquicas específicas são figurações que tomam a forma de "produções insólitas", sendo falhas na representação e guiadas por uma escuta regrediente. Apresenta-se, assim, uma nova perspectiva de grande complexidade que faz inferências acerca da dimensão de continuidade/descontinuidade entre os dois psiquismos que estão trabalhando. Este funcionamento específico, moldado por uma escuta regrediente, leva o analista a um movimento de antecipação no processo. Trata-se de movimento que consequentemente precede e sustenta o trabalho de representação do paciente. É proposta uma análise metapsicológicas dessa escuta regrediente do analista. As "produções insólitas", formadas na mente do analista, impõem um caráter desprazeroso e enigmático. Entretanto, sua elaboração pode transformá-las em instrumentos fundamentais no devir do tratamento (AU).

This paper focuses on the specific psychic productions that may arise in the mind of the analyst. It starts from the initial encounter, in which the embryo of the coming transference-countertransference movements is constituted. These specific psychic productions are configurations that take the form of "unusual productions", being failures in the representation, guided by a regredient listening. A new perspective of great complexity arises, which infers about the dimension of continuity/ discontinuity between the two psyches at work. This specific operation patterned by a regredient listening leads the analyst to a movement of anticipation in the process. Such movement therefore precedes and underpins the work of representing of the patient. A metapsychological analysis of this regredient listening of the analyst is proposed. The "unusual productions" formed in the analyst's mind impose a displeasurable and enigmatic feature. However, its processing can transform them into essential tools in the course of the cure (AU).